Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78420.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 78421. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0722-190041.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Oct 23 04:28:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0722.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -3.44501 0.15189 2.48313 6 -4.00704 -1.26828 0.62844 6 -5.47505 -0.78954 0.79491 6 -5.79517 -0.59552 2.30976 6 -4.69407 0.18843 2.96742 1 -6.15982 -1.54427 0.34142 1 -6.75577 -0.03313 2.41242 1 -4.95012 0.77766 3.85562 1 -3.91818 -2.37258 0.79387 8 -3.01928 -0.64936 1.44618 8 -3.32731 -0.86821 -0.53815 8 -5.79307 0.36068 0.05935 1 -5.1761 1.0438 0.29707 8 -5.87432 -1.84521 2.95995 1 -6.76995 -2.14097 2.87102 6 -2.27671 0.92292 3.01785 8 -2.20211 2.28936 3.01463 8 -1.23997 0.47813 3.46257 6 -3.23762 3.05289 2.43918 1 -3.3013 2.90895 1.34724 1 -4.21218 2.84174 2.89424 1 -2.93147 4.07873 2.66357 6 -3.07636 -0.29514 -2.80961 6 -1.19091 -1.4055 -1.88619 6 -1.73796 -2.77452 -2.3734 6 -3.29896 -2.71425 -2.23459 6 -3.78204 -1.27492 -1.83249 1 -3.24624 -0.64545 -3.85943 1 -1.31658 -3.57842 -1.71947 1 -3.79028 -2.99404 -3.19809 1 -4.89175 -1.19841 -1.90116 1 -1.46789 -1.3272 -0.79237 8 -1.66283 -0.28497 -2.60974 8 0.1767 -1.18149 -1.82541 8 -1.41807 -3.05902 -3.70972 1 -0.47271 -3.22277 -3.71995 8 -3.79754 -3.69958 -1.37452 1 -3.43714 -3.54815 -0.50453 6 -3.55558 1.162 -2.71535 8 -3.33805 1.76645 -1.50217 8 -4.10619 1.78838 -3.58924 6 1.83492 0.33144 -2.66084 6 2.71916 -1.05328 -0.89723 6 3.10233 -2.07116 -2.01861 6 2.01045 -2.09182 -3.1463 6 0.98139 -0.93271 -2.98012 1 2.6901 0.38726 -3.38306 1 3.19224 -3.07801 -1.53986 1 2.50153 -1.96619 -4.14604 1 0.38009 -0.79673 -3.9097 1 1.89129 -1.48215 -0.27807 8 2.36687 0.24871 -1.3424 8 3.81422 -0.59158 -0.14786 8 4.30887 -1.76023 -2.67316 1 4.99961 -1.77292 -2.02123 8 1.2841 -3.30422 -3.14969 1 1.87599 -3.97367 -3.46842 6 1.08186 1.66124 -2.75942 8 1.49597 2.85963 -2.24276 8 0.01806 1.86304 -3.30799 6 2.75144 3.00463 -1.62042 1 3.56169 2.51909 -2.17529 1 2.8939 4.08905 -1.61512 1 2.72543 2.62481 -0.58536 6 5.22691 -0.45101 1.7657 6 4.36035 1.74412 2.27068 6 2.90874 1.31352 1.8815 6 2.7809 -0.21551 2.11466 6 3.84608 -0.93626 1.2339 1 5.31502 -0.75627 2.83968 1 2.73523 1.59433 0.80733 1 2.9921 -0.45739 3.18702 1 3.75343 -2.04319 1.34127 1 4.60625 2.76434 1.89438 8 5.37007 0.96711 1.66454 8 4.51628 1.61264 3.65433 1 5.32596 2.03708 3.90685 8 1.91611 2.06014 2.53312 1 2.00512 1.92337 3.46933 8 1.49624 -0.71113 1.81214 1 0.97395 -0.57801 2.59424 6 6.41412 -1.06834 1.01251 8 7.61579 -0.61118 1.4532 8 6.3713 -1.92046 0.14694 6 8.79507 -1.10266 0.84616 1 8.82988 -0.86783 -0.2228 1 9.57359 -0.55707 1.38555 1 8.90714 -2.18191 0.99444 6 -3.37346 3.17666 -1.41679 1 -3.31473 3.3386 -0.32956 1 -2.50747 3.61716 -1.92342 1 -4.2996 3.60942 -1.81086 19 -0.49597 1.42236 0.16607 NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 04:28:22 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3402 estimate D2E/DX2 ! ! R2 R(1,10) 1.3779 estimate D2E/DX2 ! ! R3 R(1,16) 1.4984 estimate D2E/DX2 ! ! R4 R(2,3) 1.5531 estimate D2E/DX2 ! ! R5 R(2,9) 1.1202 estimate D2E/DX2 ! ! R6 R(2,10) 1.4239 estimate D2E/DX2 ! ! R7 R(2,11) 1.4082 estimate D2E/DX2 ! ! R8 R(3,4) 1.5604 estimate D2E/DX2 ! ! R9 R(3,6) 1.1154 estimate D2E/DX2 ! ! R10 R(3,12) 1.4019 estimate D2E/DX2 ! ! R11 R(4,5) 1.5032 estimate D2E/DX2 ! ! R12 R(4,7) 1.1178 estimate D2E/DX2 ! ! R13 R(4,14) 1.4109 estimate D2E/DX2 ! ! R14 R(5,8) 1.0962 estimate D2E/DX2 ! ! R15 R(11,27) 1.4309 estimate D2E/DX2 ! ! R16 R(12,13) 0.9507 estimate D2E/DX2 ! ! R17 R(14,15) 0.9474 estimate D2E/DX2 ! ! R18 R(16,17) 1.3685 estimate D2E/DX2 ! ! R19 R(16,18) 1.2126 estimate D2E/DX2 ! ! R20 R(17,19) 1.4094 estimate D2E/DX2 ! ! R21 R(19,20) 1.1032 estimate D2E/DX2 ! ! R22 R(19,21) 1.0961 estimate D2E/DX2 ! ! R23 R(19,22) 1.0938 estimate D2E/DX2 ! ! R24 R(23,27) 1.5533 estimate D2E/DX2 ! ! R25 R(23,28) 1.1197 estimate D2E/DX2 ! ! R26 R(23,33) 1.4276 estimate D2E/DX2 ! ! R27 R(23,39) 1.5368 estimate D2E/DX2 ! ! R28 R(24,25) 1.5527 estimate D2E/DX2 ! ! R29 R(24,32) 1.1311 estimate D2E/DX2 ! ! R30 R(24,33) 1.4149 estimate D2E/DX2 ! ! R31 R(24,34) 1.3872 estimate D2E/DX2 ! ! R32 R(25,26) 1.5683 estimate D2E/DX2 ! ! R33 R(25,29) 1.1187 estimate D2E/DX2 ! ! R34 R(25,35) 1.4032 estimate D2E/DX2 ! ! R35 R(26,27) 1.5706 estimate D2E/DX2 ! ! R36 R(26,30) 1.1171 estimate D2E/DX2 ! ! R37 R(26,37) 1.3997 estimate D2E/DX2 ! ! R38 R(27,31) 1.1145 estimate D2E/DX2 ! ! R39 R(34,46) 1.4293 estimate D2E/DX2 ! ! R40 R(35,36) 0.9595 estimate D2E/DX2 ! ! R41 R(37,38) 0.9538 estimate D2E/DX2 ! ! R42 R(39,40) 1.3728 estimate D2E/DX2 ! ! R43 R(39,41) 1.208 estimate D2E/DX2 ! ! R44 R(40,89) 1.4132 estimate D2E/DX2 ! ! R45 R(42,46) 1.5584 estimate D2E/DX2 ! ! R46 R(42,47) 1.1207 estimate D2E/DX2 ! ! R47 R(42,52) 1.4241 estimate D2E/DX2 ! ! R48 R(42,58) 1.5314 estimate D2E/DX2 ! ! R49 R(43,44) 1.5622 estimate D2E/DX2 ! ! R50 R(43,51) 1.1192 estimate D2E/DX2 ! ! R51 R(43,52) 1.4204 estimate D2E/DX2 ! ! R52 R(43,53) 1.405 estimate D2E/DX2 ! ! R53 R(44,45) 1.5698 estimate D2E/DX2 ! ! R54 R(44,48) 1.1185 estimate D2E/DX2 ! ! R55 R(44,54) 1.4074 estimate D2E/DX2 ! ! R56 R(45,46) 1.5589 estimate D2E/DX2 ! ! R57 R(45,49) 1.1209 estimate D2E/DX2 ! ! R58 R(45,56) 1.4133 estimate D2E/DX2 ! ! R59 R(46,50) 1.1154 estimate D2E/DX2 ! ! R60 R(53,69) 1.4245 estimate D2E/DX2 ! ! R61 R(54,55) 0.9499 estimate D2E/DX2 ! ! R62 R(56,57) 0.9487 estimate D2E/DX2 ! ! R63 R(58,59) 1.3692 estimate D2E/DX2 ! ! R64 R(58,60) 1.2138 estimate D2E/DX2 ! ! R65 R(58,93) 3.3324 estimate D2E/DX2 ! ! R66 R(59,61) 1.4087 estimate D2E/DX2 ! ! R67 R(61,62) 1.0955 estimate D2E/DX2 ! ! R68 R(61,63) 1.0937 estimate D2E/DX2 ! ! R69 R(61,64) 1.1029 estimate D2E/DX2 ! ! R70 R(65,69) 1.5572 estimate D2E/DX2 ! ! R71 R(65,70) 1.12 estimate D2E/DX2 ! ! R72 R(65,75) 1.4289 estimate D2E/DX2 ! ! R73 R(65,82) 1.5355 estimate D2E/DX2 ! ! R74 R(66,67) 1.5634 estimate D2E/DX2 ! ! R75 R(66,74) 1.1149 estimate D2E/DX2 ! ! R76 R(66,75) 1.4109 estimate D2E/DX2 ! ! R77 R(66,76) 1.3986 estimate D2E/DX2 ! ! R78 R(67,68) 1.552 estimate D2E/DX2 ! ! R79 R(67,71) 1.1237 estimate D2E/DX2 ! ! R80 R(67,78) 1.4026 estimate D2E/DX2 ! ! R81 R(68,69) 1.5588 estimate D2E/DX2 ! ! R82 R(68,72) 1.1194 estimate D2E/DX2 ! ! R83 R(68,80) 1.4098 estimate D2E/DX2 ! ! R84 R(69,73) 1.116 estimate D2E/DX2 ! ! R85 R(76,77) 0.9484 estimate D2E/DX2 ! ! R86 R(78,79) 0.9503 estimate D2E/DX2 ! ! R87 R(80,81) 0.9498 estimate D2E/DX2 ! ! R88 R(82,83) 1.3591 estimate D2E/DX2 ! ! R89 R(82,84) 1.2154 estimate D2E/DX2 ! ! R90 R(83,85) 1.4145 estimate D2E/DX2 ! ! R91 R(85,86) 1.095 estimate D2E/DX2 ! ! R92 R(85,87) 1.093 estimate D2E/DX2 ! ! R93 R(85,88) 1.0951 estimate D2E/DX2 ! ! R94 R(89,90) 1.1008 estimate D2E/DX2 ! ! R95 R(89,91) 1.0957 estimate D2E/DX2 ! ! R96 R(89,92) 1.0956 estimate D2E/DX2 ! ! A1 A(5,1,10) 125.1548 estimate D2E/DX2 ! ! A2 A(5,1,16) 125.7108 estimate D2E/DX2 ! ! A3 A(10,1,16) 109.0791 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.2871 estimate D2E/DX2 ! ! A5 A(3,2,10) 117.3984 estimate D2E/DX2 ! ! A6 A(3,2,11) 117.2252 estimate D2E/DX2 ! ! A7 A(9,2,10) 106.7786 estimate D2E/DX2 ! ! A8 A(9,2,11) 111.3547 estimate D2E/DX2 ! ! A9 A(10,2,11) 90.9989 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.6522 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.1559 estimate D2E/DX2 ! ! A12 A(2,3,12) 114.2747 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.6634 estimate D2E/DX2 ! ! A14 A(4,3,12) 111.151 estimate D2E/DX2 ! ! A15 A(6,3,12) 101.6878 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.8345 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.1475 estimate D2E/DX2 ! ! A18 A(3,4,14) 110.4105 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.0815 estimate D2E/DX2 ! ! A20 A(5,4,14) 107.5419 estimate D2E/DX2 ! ! A21 A(7,4,14) 110.7992 estimate D2E/DX2 ! ! A22 A(1,5,4) 120.691 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.6787 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.6279 estimate D2E/DX2 ! ! A25 A(1,10,2) 118.0754 estimate D2E/DX2 ! ! A26 A(2,11,27) 121.0119 estimate D2E/DX2 ! ! A27 A(3,12,13) 108.1283 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.6352 estimate D2E/DX2 ! ! A29 A(1,16,17) 123.7414 estimate D2E/DX2 ! ! A30 A(1,16,18) 127.4973 estimate D2E/DX2 ! ! A31 A(17,16,18) 108.694 estimate D2E/DX2 ! ! A32 A(16,17,19) 120.1219 estimate D2E/DX2 ! ! A33 A(17,19,20) 112.0768 estimate D2E/DX2 ! ! A34 A(17,19,21) 112.2952 estimate D2E/DX2 ! ! A35 A(17,19,22) 102.6309 estimate D2E/DX2 ! ! A36 A(20,19,21) 109.5399 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.9722 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.1427 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.8768 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.4849 estimate D2E/DX2 ! ! A41 A(27,23,39) 114.6972 estimate D2E/DX2 ! ! A42 A(28,23,33) 106.4825 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.8686 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.0619 estimate D2E/DX2 ! ! A45 A(25,24,32) 106.1542 estimate D2E/DX2 ! ! A46 A(25,24,33) 114.8536 estimate D2E/DX2 ! ! A47 A(25,24,34) 120.2311 estimate D2E/DX2 ! ! A48 A(32,24,33) 110.9801 estimate D2E/DX2 ! ! A49 A(32,24,34) 100.8292 estimate D2E/DX2 ! ! A50 A(33,24,34) 102.9062 estimate D2E/DX2 ! ! A51 A(24,25,26) 106.7994 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.51 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.4081 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.5357 estimate D2E/DX2 ! ! A55 A(26,25,35) 108.6016 estimate D2E/DX2 ! ! A56 A(29,25,35) 108.9729 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.3475 estimate D2E/DX2 ! ! A58 A(25,26,30) 110.5966 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.4499 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.3643 estimate D2E/DX2 ! ! A61 A(27,26,37) 112.2254 estimate D2E/DX2 ! ! A62 A(30,26,37) 101.3609 estimate D2E/DX2 ! ! A63 A(11,27,23) 104.2031 estimate D2E/DX2 ! ! A64 A(11,27,26) 113.2232 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.6498 estimate D2E/DX2 ! ! A66 A(23,27,26) 106.0975 estimate D2E/DX2 ! ! A67 A(23,27,31) 111.7349 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.6962 estimate D2E/DX2 ! ! A69 A(23,33,24) 113.3411 estimate D2E/DX2 ! ! A70 A(24,34,46) 123.2155 estimate D2E/DX2 ! ! A71 A(25,35,36) 105.6267 estimate D2E/DX2 ! ! A72 A(26,37,38) 108.3078 estimate D2E/DX2 ! ! A73 A(23,39,40) 114.9788 estimate D2E/DX2 ! ! A74 A(23,39,41) 126.1158 estimate D2E/DX2 ! ! A75 A(40,39,41) 118.897 estimate D2E/DX2 ! ! A76 A(39,40,89) 119.2618 estimate D2E/DX2 ! ! A77 A(46,42,47) 109.0444 estimate D2E/DX2 ! ! A78 A(46,42,52) 110.3126 estimate D2E/DX2 ! ! A79 A(46,42,58) 114.9536 estimate D2E/DX2 ! ! A80 A(47,42,52) 108.3287 estimate D2E/DX2 ! ! A81 A(47,42,58) 106.8875 estimate D2E/DX2 ! ! A82 A(52,42,58) 107.0811 estimate D2E/DX2 ! ! A83 A(44,43,51) 109.1999 estimate D2E/DX2 ! ! A84 A(44,43,52) 115.666 estimate D2E/DX2 ! ! A85 A(44,43,53) 113.9426 estimate D2E/DX2 ! ! A86 A(51,43,52) 109.9488 estimate D2E/DX2 ! ! A87 A(51,43,53) 114.0406 estimate D2E/DX2 ! ! A88 A(52,43,53) 93.3969 estimate D2E/DX2 ! ! A89 A(43,44,45) 110.7097 estimate D2E/DX2 ! ! A90 A(43,44,48) 107.3975 estimate D2E/DX2 ! ! A91 A(43,44,54) 113.5887 estimate D2E/DX2 ! ! A92 A(45,44,48) 110.5814 estimate D2E/DX2 ! ! A93 A(45,44,54) 105.3728 estimate D2E/DX2 ! ! A94 A(48,44,54) 109.2091 estimate D2E/DX2 ! ! A95 A(44,45,46) 111.8874 estimate D2E/DX2 ! ! A96 A(44,45,49) 109.5427 estimate D2E/DX2 ! ! A97 A(44,45,56) 111.7455 estimate D2E/DX2 ! ! A98 A(46,45,49) 107.5141 estimate D2E/DX2 ! ! A99 A(46,45,56) 107.3882 estimate D2E/DX2 ! ! A100 A(49,45,56) 108.6119 estimate D2E/DX2 ! ! A101 A(34,46,42) 106.5015 estimate D2E/DX2 ! ! A102 A(34,46,45) 109.1688 estimate D2E/DX2 ! ! A103 A(34,46,50) 113.0171 estimate D2E/DX2 ! ! A104 A(42,46,45) 105.2754 estimate D2E/DX2 ! ! A105 A(42,46,50) 111.538 estimate D2E/DX2 ! ! A106 A(45,46,50) 110.9568 estimate D2E/DX2 ! ! A107 A(42,52,43) 115.8525 estimate D2E/DX2 ! ! A108 A(43,53,69) 117.0846 estimate D2E/DX2 ! ! A109 A(44,54,55) 107.5327 estimate D2E/DX2 ! ! A110 A(45,56,57) 106.5883 estimate D2E/DX2 ! ! A111 A(42,58,59) 125.9465 estimate D2E/DX2 ! ! A112 A(42,58,60) 127.1888 estimate D2E/DX2 ! ! A113 A(42,58,93) 96.5501 estimate D2E/DX2 ! ! A114 A(59,58,60) 106.8638 estimate D2E/DX2 ! ! A115 A(59,58,93) 82.8006 estimate D2E/DX2 ! ! A116 A(60,58,93) 89.6395 estimate D2E/DX2 ! ! A117 A(58,59,61) 121.7591 estimate D2E/DX2 ! ! A118 A(59,61,62) 112.9398 estimate D2E/DX2 ! ! A119 A(59,61,63) 102.7247 estimate D2E/DX2 ! ! A120 A(59,61,64) 110.9872 estimate D2E/DX2 ! ! A121 A(62,61,63) 110.2153 estimate D2E/DX2 ! ! A122 A(62,61,64) 109.8866 estimate D2E/DX2 ! ! A123 A(63,61,64) 109.8761 estimate D2E/DX2 ! ! A124 A(69,65,70) 108.1977 estimate D2E/DX2 ! ! A125 A(69,65,75) 111.9577 estimate D2E/DX2 ! ! A126 A(69,65,82) 113.1283 estimate D2E/DX2 ! ! A127 A(70,65,75) 109.299 estimate D2E/DX2 ! ! A128 A(70,65,82) 107.4547 estimate D2E/DX2 ! ! A129 A(75,65,82) 106.6673 estimate D2E/DX2 ! ! A130 A(67,66,74) 111.8898 estimate D2E/DX2 ! ! A131 A(67,66,75) 113.9449 estimate D2E/DX2 ! ! A132 A(67,66,76) 108.8993 estimate D2E/DX2 ! ! A133 A(74,66,75) 101.602 estimate D2E/DX2 ! ! A134 A(74,66,76) 113.2891 estimate D2E/DX2 ! ! A135 A(75,66,76) 107.0651 estimate D2E/DX2 ! ! A136 A(66,67,68) 108.0862 estimate D2E/DX2 ! ! A137 A(66,67,71) 108.2099 estimate D2E/DX2 ! ! A138 A(66,67,78) 113.2559 estimate D2E/DX2 ! ! A139 A(68,67,71) 112.1533 estimate D2E/DX2 ! ! A140 A(68,67,78) 113.35 estimate D2E/DX2 ! ! A141 A(71,67,78) 101.6415 estimate D2E/DX2 ! ! A142 A(67,68,69) 108.3227 estimate D2E/DX2 ! ! A143 A(67,68,72) 109.9539 estimate D2E/DX2 ! ! A144 A(67,68,80) 112.9033 estimate D2E/DX2 ! ! A145 A(69,68,72) 108.2068 estimate D2E/DX2 ! ! A146 A(69,68,80) 109.8092 estimate D2E/DX2 ! ! A147 A(72,68,80) 107.5491 estimate D2E/DX2 ! ! A148 A(53,69,65) 106.0033 estimate D2E/DX2 ! ! A149 A(53,69,68) 114.8926 estimate D2E/DX2 ! ! A150 A(53,69,73) 109.359 estimate D2E/DX2 ! ! A151 A(65,69,68) 105.5982 estimate D2E/DX2 ! ! A152 A(65,69,73) 110.4778 estimate D2E/DX2 ! ! A153 A(68,69,73) 110.3369 estimate D2E/DX2 ! ! A154 A(65,75,66) 116.388 estimate D2E/DX2 ! ! A155 A(66,76,77) 108.452 estimate D2E/DX2 ! ! A156 A(67,78,79) 108.3474 estimate D2E/DX2 ! ! A157 A(68,80,81) 105.9687 estimate D2E/DX2 ! ! A158 A(65,82,83) 112.9119 estimate D2E/DX2 ! ! A159 A(65,82,84) 127.1537 estimate D2E/DX2 ! ! A160 A(83,82,84) 119.8615 estimate D2E/DX2 ! ! A161 A(82,83,85) 118.7578 estimate D2E/DX2 ! ! A162 A(83,85,86) 111.7733 estimate D2E/DX2 ! ! A163 A(83,85,87) 102.0408 estimate D2E/DX2 ! ! A164 A(83,85,88) 111.693 estimate D2E/DX2 ! ! A165 A(86,85,87) 110.6127 estimate D2E/DX2 ! ! A166 A(86,85,88) 109.8939 estimate D2E/DX2 ! ! A167 A(87,85,88) 110.6226 estimate D2E/DX2 ! ! A168 A(40,89,90) 101.8374 estimate D2E/DX2 ! ! A169 A(40,89,91) 110.6963 estimate D2E/DX2 ! ! A170 A(40,89,92) 113.1794 estimate D2E/DX2 ! ! A171 A(90,89,91) 110.8159 estimate D2E/DX2 ! ! A172 A(90,89,92) 110.0138 estimate D2E/DX2 ! ! A173 A(91,89,92) 110.0584 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -5.2859 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 174.1413 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 177.7183 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -2.8545 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 14.5825 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -167.9983 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -63.6422 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 119.6826 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 118.9565 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -57.7188 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 81.7037 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -39.6767 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -152.7503 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -41.7253 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -163.1056 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 83.8207 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -148.5083 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 90.1113 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -22.9623 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 11.1524 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -114.5354 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 132.7807 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -62.5326 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 67.2237 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 175.6943 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 47.4677 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 167.0136 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -70.9628 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 167.9366 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -72.5175 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 49.5061 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -79.85 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 39.6959 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 161.7195 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -55.3111 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 69.4432 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -172.7551 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -27.3341 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 153.2161 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -146.9204 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 33.6298 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 92.8537 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -86.5961 estimate D2E/DX2 ! ! D44 D(3,4,14,15) -87.7126 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 152.4649 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 33.3326 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 162.687 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -82.489 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 42.4485 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -2.5653 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 174.6505 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -66.4927 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 57.314 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 175.5626 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 170.9498 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 51.1885 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -69.5442 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 53.7675 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -65.9938 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 173.2734 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -68.1081 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 172.1305 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 51.3978 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 17.4971 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -101.1266 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 143.6895 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 62.3144 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -116.6159 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -176.1911 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 4.8786 estimate D2E/DX2 ! ! D71 D(33,23,39,40) -61.9378 estimate D2E/DX2 ! ! D72 D(33,23,39,41) 119.1318 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 63.352 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -55.824 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -177.0583 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -59.6714 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -178.8474 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 59.9184 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 176.63 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 57.454 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -63.7803 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 47.2447 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -73.154 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 179.73 estimate D2E/DX2 ! ! D85 D(25,24,34,46) 75.7865 estimate D2E/DX2 ! ! D86 D(32,24,34,46) -168.1524 estimate D2E/DX2 ! ! D87 D(33,24,34,46) -53.4556 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 6.8891 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 127.4361 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -120.0458 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 124.743 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -114.71 estimate D2E/DX2 ! ! D93 D(29,25,26,37) -2.1919 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -115.7587 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 4.7883 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 117.3064 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 70.1342 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -171.3107 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -50.8398 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -64.4721 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 49.2135 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 170.6155 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 173.6769 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -72.6375 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 48.7644 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 62.5852 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 176.2708 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -62.3272 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 62.2003 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -64.2638 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -179.6835 estimate D2E/DX2 ! ! D112 D(24,34,46,42) 130.8207 estimate D2E/DX2 ! ! D113 D(24,34,46,45) -115.9828 estimate D2E/DX2 ! ! D114 D(24,34,46,50) 8.0103 estimate D2E/DX2 ! ! D115 D(23,39,40,89) 161.7997 estimate D2E/DX2 ! ! D116 D(41,39,40,89) -19.1873 estimate D2E/DX2 ! ! D117 D(39,40,89,90) 172.1393 estimate D2E/DX2 ! ! D118 D(39,40,89,91) -70.0003 estimate D2E/DX2 ! ! D119 D(39,40,89,92) 54.0966 estimate D2E/DX2 ! ! D120 D(47,42,46,34) 162.8913 estimate D2E/DX2 ! ! D121 D(47,42,46,45) 47.0483 estimate D2E/DX2 ! ! D122 D(47,42,46,50) -73.375 estimate D2E/DX2 ! ! D123 D(52,42,46,34) 44.0415 estimate D2E/DX2 ! ! D124 D(52,42,46,45) -71.8015 estimate D2E/DX2 ! ! D125 D(52,42,46,50) 167.7753 estimate D2E/DX2 ! ! D126 D(58,42,46,34) -77.1363 estimate D2E/DX2 ! ! D127 D(58,42,46,45) 167.0207 estimate D2E/DX2 ! ! D128 D(58,42,46,50) 46.5974 estimate D2E/DX2 ! ! D129 D(46,42,52,43) 34.5745 estimate D2E/DX2 ! ! D130 D(47,42,52,43) -84.7108 estimate D2E/DX2 ! ! D131 D(58,42,52,43) 160.3325 estimate D2E/DX2 ! ! D132 D(46,42,58,59) 163.9389 estimate D2E/DX2 ! ! D133 D(46,42,58,60) -16.4409 estimate D2E/DX2 ! ! D134 D(46,42,58,93) 78.1 estimate D2E/DX2 ! ! D135 D(47,42,58,59) -74.9042 estimate D2E/DX2 ! ! D136 D(47,42,58,60) 104.7159 estimate D2E/DX2 ! ! D137 D(47,42,58,93) -160.7432 estimate D2E/DX2 ! ! D138 D(52,42,58,59) 41.0141 estimate D2E/DX2 ! ! D139 D(52,42,58,60) -139.3657 estimate D2E/DX2 ! ! D140 D(52,42,58,93) -44.8248 estimate D2E/DX2 ! ! D141 D(51,43,44,45) 74.3411 estimate D2E/DX2 ! ! D142 D(51,43,44,48) -46.476 estimate D2E/DX2 ! ! D143 D(51,43,44,54) -167.3429 estimate D2E/DX2 ! ! D144 D(52,43,44,45) -50.281 estimate D2E/DX2 ! ! D145 D(52,43,44,48) -171.0981 estimate D2E/DX2 ! ! D146 D(52,43,44,54) 68.035 estimate D2E/DX2 ! ! D147 D(53,43,44,45) -156.8578 estimate D2E/DX2 ! ! D148 D(53,43,44,48) 82.3252 estimate D2E/DX2 ! ! D149 D(53,43,44,54) -38.5417 estimate D2E/DX2 ! ! D150 D(44,43,52,42) 26.8064 estimate D2E/DX2 ! ! D151 D(51,43,52,42) -97.4272 estimate D2E/DX2 ! ! D152 D(53,43,52,42) 145.4631 estimate D2E/DX2 ! ! D153 D(44,43,53,69) -115.3497 estimate D2E/DX2 ! ! D154 D(51,43,53,69) 10.9548 estimate D2E/DX2 ! ! D155 D(52,43,53,69) 124.5781 estimate D2E/DX2 ! ! D156 D(43,44,45,46) 10.0099 estimate D2E/DX2 ! ! D157 D(43,44,45,49) 129.1367 estimate D2E/DX2 ! ! D158 D(43,44,45,56) -110.4526 estimate D2E/DX2 ! ! D159 D(48,44,45,46) 128.9184 estimate D2E/DX2 ! ! D160 D(48,44,45,49) -111.9548 estimate D2E/DX2 ! ! D161 D(48,44,45,56) 8.4559 estimate D2E/DX2 ! ! D162 D(54,44,45,46) -113.1946 estimate D2E/DX2 ! ! D163 D(54,44,45,49) 5.9322 estimate D2E/DX2 ! ! D164 D(54,44,45,56) 126.3429 estimate D2E/DX2 ! ! D165 D(43,44,54,55) 60.813 estimate D2E/DX2 ! ! D166 D(45,44,54,55) -177.8382 estimate D2E/DX2 ! ! D167 D(48,44,54,55) -59.0307 estimate D2E/DX2 ! ! D168 D(44,45,46,34) -69.3654 estimate D2E/DX2 ! ! D169 D(44,45,46,42) 44.6302 estimate D2E/DX2 ! ! D170 D(44,45,46,50) 165.4354 estimate D2E/DX2 ! ! D171 D(49,45,46,34) 170.3168 estimate D2E/DX2 ! ! D172 D(49,45,46,42) -75.6876 estimate D2E/DX2 ! ! D173 D(49,45,46,50) 45.1176 estimate D2E/DX2 ! ! D174 D(56,45,46,34) 53.6039 estimate D2E/DX2 ! ! D175 D(56,45,46,42) 167.5995 estimate D2E/DX2 ! ! D176 D(56,45,46,50) -71.5953 estimate D2E/DX2 ! ! D177 D(44,45,56,57) -71.0499 estimate D2E/DX2 ! ! D178 D(46,45,56,57) 165.8933 estimate D2E/DX2 ! ! D179 D(49,45,56,57) 49.9032 estimate D2E/DX2 ! ! D180 D(43,53,69,65) 173.404 estimate D2E/DX2 ! ! D181 D(43,53,69,68) -70.3985 estimate D2E/DX2 ! ! D182 D(43,53,69,73) 54.2912 estimate D2E/DX2 ! ! D183 D(42,58,59,61) 4.4291 estimate D2E/DX2 ! ! D184 D(60,58,59,61) -175.2547 estimate D2E/DX2 ! ! D185 D(93,58,59,61) 97.3198 estimate D2E/DX2 ! ! D186 D(58,59,61,62) 44.2885 estimate D2E/DX2 ! ! D187 D(58,59,61,63) 162.9898 estimate D2E/DX2 ! ! D188 D(58,59,61,64) -79.6272 estimate D2E/DX2 ! ! D189 D(70,65,69,53) -176.8488 estimate D2E/DX2 ! ! D190 D(70,65,69,68) 60.8275 estimate D2E/DX2 ! ! D191 D(70,65,69,73) -58.4751 estimate D2E/DX2 ! ! D192 D(75,65,69,53) 62.6442 estimate D2E/DX2 ! ! D193 D(75,65,69,68) -59.6795 estimate D2E/DX2 ! ! D194 D(75,65,69,73) -178.9822 estimate D2E/DX2 ! ! D195 D(82,65,69,53) -57.9181 estimate D2E/DX2 ! ! D196 D(82,65,69,68) 179.7582 estimate D2E/DX2 ! ! D197 D(82,65,69,73) 60.4555 estimate D2E/DX2 ! ! D198 D(69,65,75,66) 54.5015 estimate D2E/DX2 ! ! D199 D(70,65,75,66) -65.3629 estimate D2E/DX2 ! ! D200 D(82,65,75,66) 178.7506 estimate D2E/DX2 ! ! D201 D(69,65,82,83) 178.1294 estimate D2E/DX2 ! ! D202 D(69,65,82,84) -5.0126 estimate D2E/DX2 ! ! D203 D(70,65,82,83) -62.5115 estimate D2E/DX2 ! ! D204 D(70,65,82,84) 114.3465 estimate D2E/DX2 ! ! D205 D(75,65,82,83) 54.6038 estimate D2E/DX2 ! ! D206 D(75,65,82,84) -128.5382 estimate D2E/DX2 ! ! D207 D(74,66,67,68) 165.6962 estimate D2E/DX2 ! ! D208 D(74,66,67,71) 44.0254 estimate D2E/DX2 ! ! D209 D(74,66,67,78) -67.8501 estimate D2E/DX2 ! ! D210 D(75,66,67,68) 51.1408 estimate D2E/DX2 ! ! D211 D(75,66,67,71) -70.5301 estimate D2E/DX2 ! ! D212 D(75,66,67,78) 177.5944 estimate D2E/DX2 ! ! D213 D(76,66,67,68) -68.2936 estimate D2E/DX2 ! ! D214 D(76,66,67,71) 170.0356 estimate D2E/DX2 ! ! D215 D(76,66,67,78) 58.16 estimate D2E/DX2 ! ! D216 D(67,66,75,65) -49.7358 estimate D2E/DX2 ! ! D217 D(74,66,75,65) -170.2407 estimate D2E/DX2 ! ! D218 D(76,66,75,65) 70.7317 estimate D2E/DX2 ! ! D219 D(67,66,76,77) -168.5941 estimate D2E/DX2 ! ! D220 D(74,66,76,77) -43.3969 estimate D2E/DX2 ! ! D221 D(75,66,76,77) 67.7751 estimate D2E/DX2 ! ! D222 D(66,67,68,69) -59.0514 estimate D2E/DX2 ! ! D223 D(66,67,68,72) 59.008 estimate D2E/DX2 ! ! D224 D(66,67,68,80) 179.1153 estimate D2E/DX2 ! ! D225 D(71,67,68,69) 60.152 estimate D2E/DX2 ! ! D226 D(71,67,68,72) 178.2113 estimate D2E/DX2 ! ! D227 D(71,67,68,80) -61.6813 estimate D2E/DX2 ! ! D228 D(78,67,68,69) 174.5499 estimate D2E/DX2 ! ! D229 D(78,67,68,72) -67.3908 estimate D2E/DX2 ! ! D230 D(78,67,68,80) 52.7166 estimate D2E/DX2 ! ! D231 D(66,67,78,79) -61.4441 estimate D2E/DX2 ! ! D232 D(68,67,78,79) 62.1683 estimate D2E/DX2 ! ! D233 D(71,67,78,79) -177.2816 estimate D2E/DX2 ! ! D234 D(67,68,69,53) -53.3006 estimate D2E/DX2 ! ! D235 D(67,68,69,65) 63.1287 estimate D2E/DX2 ! ! D236 D(67,68,69,73) -177.4754 estimate D2E/DX2 ! ! D237 D(72,68,69,53) -172.4679 estimate D2E/DX2 ! ! D238 D(72,68,69,65) -56.0385 estimate D2E/DX2 ! ! D239 D(72,68,69,73) 63.3574 estimate D2E/DX2 ! ! D240 D(80,68,69,53) 70.4122 estimate D2E/DX2 ! ! D241 D(80,68,69,65) -173.1584 estimate D2E/DX2 ! ! D242 D(80,68,69,73) -53.7626 estimate D2E/DX2 ! ! D243 D(67,68,80,81) -85.0677 estimate D2E/DX2 ! ! D244 D(69,68,80,81) 153.9403 estimate D2E/DX2 ! ! D245 D(72,68,80,81) 36.4097 estimate D2E/DX2 ! ! D246 D(65,82,83,85) 179.8218 estimate D2E/DX2 ! ! D247 D(84,82,83,85) 2.7092 estimate D2E/DX2 ! ! D248 D(82,83,85,86) 60.9956 estimate D2E/DX2 ! ! D249 D(82,83,85,87) 179.2132 estimate D2E/DX2 ! ! D250 D(82,83,85,88) -62.5943 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 529 maximum allowed number of steps= 558. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:28:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.445011 0.151893 2.483127 2 6 0 -4.007035 -1.268279 0.628439 3 6 0 -5.475052 -0.789541 0.794914 4 6 0 -5.795174 -0.595522 2.309761 5 6 0 -4.694068 0.188426 2.967417 6 1 0 -6.159824 -1.544272 0.341422 7 1 0 -6.755766 -0.033125 2.412416 8 1 0 -4.950119 0.777661 3.855621 9 1 0 -3.918183 -2.372577 0.793871 10 8 0 -3.019276 -0.649363 1.446183 11 8 0 -3.327310 -0.868212 -0.538145 12 8 0 -5.793067 0.360679 0.059352 13 1 0 -5.176098 1.043799 0.297074 14 8 0 -5.874316 -1.845214 2.959949 15 1 0 -6.769948 -2.140973 2.871015 16 6 0 -2.276707 0.922920 3.017854 17 8 0 -2.202107 2.289358 3.014633 18 8 0 -1.239968 0.478127 3.462567 19 6 0 -3.237624 3.052889 2.439178 20 1 0 -3.301304 2.908954 1.347237 21 1 0 -4.212176 2.841736 2.894237 22 1 0 -2.931471 4.078731 2.663571 23 6 0 -3.076358 -0.295142 -2.809606 24 6 0 -1.190909 -1.405503 -1.886185 25 6 0 -1.737956 -2.774518 -2.373403 26 6 0 -3.298961 -2.714249 -2.234590 27 6 0 -3.782041 -1.274920 -1.832491 28 1 0 -3.246244 -0.645447 -3.859429 29 1 0 -1.316579 -3.578422 -1.719468 30 1 0 -3.790284 -2.994043 -3.198094 31 1 0 -4.891747 -1.198406 -1.901158 32 1 0 -1.467890 -1.327195 -0.792368 33 8 0 -1.662833 -0.284967 -2.609739 34 8 0 0.176695 -1.181491 -1.825408 35 8 0 -1.418070 -3.059019 -3.709717 36 1 0 -0.472711 -3.222771 -3.719951 37 8 0 -3.797539 -3.699578 -1.374523 38 1 0 -3.437139 -3.548149 -0.504528 39 6 0 -3.555582 1.162000 -2.715346 40 8 0 -3.338053 1.766454 -1.502171 41 8 0 -4.106195 1.788382 -3.589235 42 6 0 1.834920 0.331441 -2.660836 43 6 0 2.719155 -1.053276 -0.897229 44 6 0 3.102329 -2.071156 -2.018613 45 6 0 2.010450 -2.091824 -3.146295 46 6 0 0.981393 -0.932705 -2.980121 47 1 0 2.690097 0.387264 -3.383055 48 1 0 3.192238 -3.078013 -1.539859 49 1 0 2.501526 -1.966192 -4.146042 50 1 0 0.380090 -0.796733 -3.909695 51 1 0 1.891292 -1.482147 -0.278069 52 8 0 2.366872 0.248712 -1.342399 53 8 0 3.814217 -0.591575 -0.147856 54 8 0 4.308873 -1.760232 -2.673159 55 1 0 4.999610 -1.772915 -2.021227 56 8 0 1.284100 -3.304218 -3.149693 57 1 0 1.875989 -3.973673 -3.468423 58 6 0 1.081858 1.661235 -2.759418 59 8 0 1.495972 2.859631 -2.242764 60 8 0 0.018059 1.863044 -3.307988 61 6 0 2.751437 3.004628 -1.620419 62 1 0 3.561685 2.519086 -2.175291 63 1 0 2.893897 4.089046 -1.615124 64 1 0 2.725434 2.624808 -0.585360 65 6 0 5.226910 -0.451008 1.765696 66 6 0 4.360352 1.744124 2.270684 67 6 0 2.908739 1.313518 1.881496 68 6 0 2.780902 -0.215511 2.114658 69 6 0 3.846079 -0.936262 1.233902 70 1 0 5.315020 -0.756269 2.839683 71 1 0 2.735230 1.594332 0.807328 72 1 0 2.992096 -0.457391 3.187022 73 1 0 3.753433 -2.043193 1.341272 74 1 0 4.606246 2.764338 1.894377 75 8 0 5.370066 0.967110 1.664542 76 8 0 4.516276 1.612640 3.654332 77 1 0 5.325959 2.037079 3.906850 78 8 0 1.916114 2.060144 2.533116 79 1 0 2.005117 1.923366 3.469327 80 8 0 1.496242 -0.711129 1.812140 81 1 0 0.973949 -0.578012 2.594240 82 6 0 6.414123 -1.068344 1.012511 83 8 0 7.615786 -0.611182 1.453197 84 8 0 6.371299 -1.920464 0.146940 85 6 0 8.795072 -1.102664 0.846160 86 1 0 8.829882 -0.867826 -0.222797 87 1 0 9.573590 -0.557073 1.385545 88 1 0 8.907142 -2.181913 0.994442 89 6 0 -3.373459 3.176656 -1.416787 90 1 0 -3.314732 3.338597 -0.329559 91 1 0 -2.507470 3.617157 -1.923424 92 1 0 -4.299595 3.609423 -1.810858 93 19 0 -0.495967 1.422358 0.166067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0791260 0.0376610 0.0324675 Leave Link 202 at Thu Oct 23 04:28:22 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9349.1464490705 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:28:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.37D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 807 808 812 812 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:28:25 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:28:25 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.70188668038 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 23 04:28:43 2014, MaxMem= 1048576000 cpu: 142.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3494.87147929351 DIIS: error= 2.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.87147929351 IErMin= 1 ErrMin= 2.00D-02 ErrMax= 2.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D+00 BMatP= 1.39D+00 IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.89D-03 MaxDP=2.10D-01 OVMax= 2.75D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-03 CP: 9.96D-01 E= -3495.12155333116 Delta-E= -0.250074037647 Rises=F Damp=T DIIS: error= 8.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.12155333116 IErMin= 2 ErrMin= 8.49D-03 ErrMax= 8.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-01 BMatP= 1.39D+00 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.49D-02 Coeff-Com: 0.229D+00 0.771D+00 Coeff-En: 0.374D+00 0.626D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.76D-04 MaxDP=7.04D-02 DE=-2.50D-01 OVMax= 1.79D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.63D-04 CP: 9.91D-01 7.05D-01 E= -3495.79401092888 Delta-E= -0.672457597728 Rises=F Damp=F DIIS: error= 8.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.79401092888 IErMin= 2 ErrMin= 8.49D-03 ErrMax= 8.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 2.30D-01 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.89D-02 Coeff-Com: 0.714D-01 0.453D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.651D-01 0.413D+00 0.522D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.67D-04 MaxDP=6.39D-02 DE=-6.72D-01 OVMax= 8.60D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.36D-04 CP: 9.94D-01 7.84D-01 4.23D-01 E= -3495.89511060282 Delta-E= -0.101099673937 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.89511060282 IErMin= 4 ErrMin= 4.55D-03 ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-02 BMatP= 1.61D-01 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: 0.718D-02 0.126D+00 0.349D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.234D+00 0.766D+00 Coeff: 0.685D-02 0.121D+00 0.344D+00 0.528D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=2.49D-02 DE=-1.01D-01 OVMax= 3.47D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 9.94D-01 7.64D-01 5.61D-01 5.26D-01 E= -3495.92596076348 Delta-E= -0.030850160663 Rises=F Damp=F DIIS: error= 9.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.92596076348 IErMin= 5 ErrMin= 9.62D-04 ErrMax= 9.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 4.34D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.62D-03 Coeff-Com: -0.308D-03 0.251D-01 0.141D+00 0.297D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.305D-03 0.248D-01 0.139D+00 0.295D+00 0.542D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=4.74D-03 DE=-3.09D-02 OVMax= 9.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 9.94D-01 7.66D-01 5.71D-01 5.86D-01 5.37D-01 E= -3495.92804222490 Delta-E= -0.002081461414 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.92804222490 IErMin= 6 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.677D-03 0.889D-03 0.388D-01 0.997D-01 0.273D+00 0.588D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.675D-03 0.887D-03 0.387D-01 0.995D-01 0.273D+00 0.589D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.70D-03 DE=-2.08D-03 OVMax= 2.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.87D-06 CP: 9.94D-01 7.66D-01 5.71D-01 5.91D-01 5.85D-01 CP: 6.49D-01 E= -3495.92815402632 Delta-E= -0.000111801419 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.92815402632 IErMin= 7 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.327D-03-0.111D-02 0.147D-01 0.407D-01 0.132D+00 0.350D+00 Coeff-Com: 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.327D-03-0.111D-02 0.147D-01 0.406D-01 0.132D+00 0.349D+00 Coeff: 0.465D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=6.36D-04 DE=-1.12D-04 OVMax= 1.09D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 9.94D-01 7.65D-01 5.70D-01 5.92D-01 5.91D-01 CP: 6.69D-01 5.57D-01 E= -3495.92816753572 Delta-E= -0.000013509403 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.92816753572 IErMin= 8 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-04-0.800D-03 0.449D-02 0.124D-01 0.491D-01 0.142D+00 Coeff-Com: 0.288D+00 0.505D+00 Coeff: -0.705D-04-0.800D-03 0.449D-02 0.124D-01 0.491D-01 0.142D+00 Coeff: 0.288D+00 0.505D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.83D-04 DE=-1.35D-05 OVMax= 4.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 9.94D-01 7.65D-01 5.71D-01 5.92D-01 5.93D-01 CP: 6.74D-01 5.98D-01 5.95D-01 E= -3495.92816921394 Delta-E= -0.000001678216 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.92816921394 IErMin= 9 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.319D-03 0.563D-03 0.115D-02 0.998D-02 0.312D-01 Coeff-Com: 0.100D+00 0.303D+00 0.555D+00 Coeff: 0.195D-04-0.319D-03 0.563D-03 0.115D-02 0.998D-02 0.312D-01 Coeff: 0.100D+00 0.303D+00 0.555D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=7.66D-05 DE=-1.68D-06 OVMax= 1.00D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 9.94D-01 7.65D-01 5.71D-01 5.91D-01 5.93D-01 CP: 6.76D-01 6.06D-01 6.45D-01 6.51D-01 E= -3495.92816942408 Delta-E= -0.000000210141 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.92816942408 IErMin=10 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-04-0.102D-03-0.737D-04-0.532D-03 0.105D-02 0.362D-02 Coeff-Com: 0.269D-01 0.118D+00 0.307D+00 0.544D+00 Coeff: 0.178D-04-0.102D-03-0.737D-04-0.532D-03 0.105D-02 0.362D-02 Coeff: 0.269D-01 0.118D+00 0.307D+00 0.544D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.40D-05 DE=-2.10D-07 OVMax= 2.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 9.94D-01 7.65D-01 5.71D-01 5.91D-01 5.94D-01 CP: 6.75D-01 6.09D-01 6.59D-01 6.87D-01 6.80D-01 E= -3495.92816944388 Delta-E= -0.000000019802 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.92816944388 IErMin=11 ErrMin= 8.84D-07 ErrMax= 8.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-05-0.183D-04-0.949D-04-0.400D-03-0.497D-03-0.148D-02 Coeff-Com: 0.291D-02 0.271D-01 0.927D-01 0.271D+00 0.608D+00 Coeff: 0.704D-05-0.183D-04-0.949D-04-0.400D-03-0.497D-03-0.148D-02 Coeff: 0.291D-02 0.271D-01 0.927D-01 0.271D+00 0.608D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.68D-08 MaxDP=5.80D-06 DE=-1.98D-08 OVMax= 1.83D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 9.94D-01 7.65D-01 5.71D-01 5.91D-01 5.94D-01 CP: 6.75D-01 6.09D-01 6.61D-01 7.04D-01 7.31D-01 CP: 7.17D-01 E= -3495.92816944505 Delta-E= -0.000000001170 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.92816944505 IErMin=12 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-05-0.232D-05-0.560D-04-0.214D-03-0.440D-03-0.139D-02 Coeff-Com: -0.986D-03 0.555D-02 0.290D-01 0.124D+00 0.403D+00 0.441D+00 Coeff: 0.270D-05-0.232D-05-0.560D-04-0.214D-03-0.440D-03-0.139D-02 Coeff: -0.986D-03 0.555D-02 0.290D-01 0.124D+00 0.403D+00 0.441D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.94D-06 DE=-1.17D-09 OVMax= 8.33D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 9.94D-01 7.65D-01 5.71D-01 5.91D-01 5.94D-01 CP: 6.75D-01 6.09D-01 6.62D-01 7.03D-01 7.38D-01 CP: 7.77D-01 5.54D-01 E= -3495.92816944567 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 9.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.92816944567 IErMin=13 ErrMin= 9.52D-08 ErrMax= 9.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-06 0.123D-05-0.133D-04-0.495D-04-0.141D-03-0.475D-03 Coeff-Com: -0.890D-03-0.106D-02 0.104D-02 0.241D-01 0.119D+00 0.225D+00 Coeff-Com: 0.634D+00 Coeff: 0.358D-06 0.123D-05-0.133D-04-0.495D-04-0.141D-03-0.475D-03 Coeff: -0.890D-03-0.106D-02 0.104D-02 0.241D-01 0.119D+00 0.225D+00 Coeff: 0.634D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=6.75D-07 DE=-6.26D-10 OVMax= 1.80D-06 SCF Done: E(RB3LYP) = -3495.92816945 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0074 KE= 3.470220906132D+03 PE=-2.686640593386D+04 EE= 1.055111040921D+04 Leave Link 502 at Thu Oct 23 04:35:37 2014, MaxMem= 1048576000 cpu: 3297.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.90688 -19.31778 -19.31503 -19.29212 -19.28910 Alpha occ. eigenvalues -- -19.27961 -19.26846 -19.26806 -19.26726 -19.26723 Alpha occ. eigenvalues -- -19.26542 -19.26395 -19.26373 -19.26363 -19.26196 Alpha occ. eigenvalues -- -19.25470 -19.25425 -19.25351 -19.25331 -19.24423 Alpha occ. eigenvalues -- -19.23436 -19.23387 -19.23077 -19.22477 -19.21924 Alpha occ. eigenvalues -- -13.34016 -10.68215 -10.68209 -10.68186 -10.45048 Alpha occ. eigenvalues -- -10.42228 -10.41842 -10.41450 -10.40469 -10.39181 Alpha occ. eigenvalues -- -10.38792 -10.38385 -10.38150 -10.36934 -10.36142 Alpha occ. eigenvalues -- -10.36069 -10.36028 -10.35865 -10.35806 -10.35631 Alpha occ. eigenvalues -- -10.35382 -10.35168 -10.35093 -10.35051 -10.34756 Alpha occ. eigenvalues -- -10.34364 -10.34181 -10.33893 -10.33142 -10.32959 Alpha occ. eigenvalues -- -10.31706 -10.30820 -1.50351 -1.23690 -1.22493 Alpha occ. eigenvalues -- -1.20702 -1.20212 -1.19290 -1.18724 -1.18202 Alpha occ. eigenvalues -- -1.17470 -1.15412 -1.15260 -1.15005 -1.14774 Alpha occ. eigenvalues -- -1.13833 -1.13646 -1.13591 -1.12761 -1.12220 Alpha occ. eigenvalues -- -1.11544 -1.11161 -1.11014 -1.10701 -1.10287 Alpha occ. eigenvalues -- -1.10093 -1.09380 -0.92862 -0.90706 -0.90177 Alpha occ. eigenvalues -- -0.89285 -0.87042 -0.86882 -0.86859 -0.86709 Alpha occ. eigenvalues -- -0.86567 -0.85670 -0.85481 -0.84472 -0.82495 Alpha occ. eigenvalues -- -0.81461 -0.80598 -0.79396 -0.78863 -0.77761 Alpha occ. eigenvalues -- -0.76292 -0.75484 -0.75122 -0.74312 -0.72949 Alpha occ. eigenvalues -- -0.71475 -0.70257 -0.68834 -0.68408 -0.67985 Alpha occ. eigenvalues -- -0.67310 -0.66534 -0.66352 -0.65815 -0.65168 Alpha occ. eigenvalues -- -0.64585 -0.64388 -0.63644 -0.63212 -0.63102 Alpha occ. eigenvalues -- -0.62870 -0.62492 -0.61986 -0.61915 -0.61473 Alpha occ. eigenvalues -- -0.60767 -0.60510 -0.60117 -0.60004 -0.59368 Alpha occ. eigenvalues -- -0.59279 -0.58948 -0.58457 -0.57999 -0.57933 Alpha occ. eigenvalues -- -0.57352 -0.57228 -0.56943 -0.56688 -0.56421 Alpha occ. eigenvalues -- -0.56306 -0.55916 -0.55363 -0.55321 -0.55126 Alpha occ. eigenvalues -- -0.54439 -0.54049 -0.53982 -0.53747 -0.53444 Alpha occ. eigenvalues -- -0.53386 -0.52283 -0.52113 -0.51691 -0.51527 Alpha occ. eigenvalues -- -0.51274 -0.51044 -0.50911 -0.50749 -0.50180 Alpha occ. eigenvalues -- -0.49756 -0.49491 -0.49029 -0.48815 -0.48681 Alpha occ. eigenvalues -- -0.48513 -0.47663 -0.47506 -0.46952 -0.46638 Alpha occ. eigenvalues -- -0.46554 -0.46370 -0.46282 -0.46027 -0.45887 Alpha occ. eigenvalues -- -0.44989 -0.44473 -0.44066 -0.43764 -0.43210 Alpha occ. eigenvalues -- -0.42874 -0.42773 -0.42607 -0.41928 -0.41723 Alpha occ. eigenvalues -- -0.41623 -0.41554 -0.40791 -0.40692 -0.39971 Alpha occ. eigenvalues -- -0.39850 -0.39736 -0.39699 -0.38738 -0.38600 Alpha occ. eigenvalues -- -0.38383 -0.38169 -0.37763 -0.37532 -0.37157 Alpha occ. eigenvalues -- -0.36740 -0.36484 -0.36235 -0.36184 -0.35886 Alpha occ. eigenvalues -- -0.35399 -0.34925 -0.33792 -0.33274 Alpha virt. eigenvalues -- -0.16237 -0.11742 -0.11185 -0.10125 -0.09788 Alpha virt. eigenvalues -- -0.08787 -0.08675 -0.07973 -0.06933 -0.05558 Alpha virt. eigenvalues -- -0.04257 -0.04187 -0.03226 -0.03063 -0.02469 Alpha virt. eigenvalues -- -0.02059 -0.01356 -0.01080 -0.00706 -0.00529 Alpha virt. eigenvalues -- -0.00154 0.00038 0.00602 0.01060 0.01449 Alpha virt. eigenvalues -- 0.01622 0.01929 0.02119 0.02270 0.02617 Alpha virt. eigenvalues -- 0.02920 0.03334 0.03656 0.03753 0.04384 Alpha virt. eigenvalues -- 0.04453 0.04877 0.05377 0.05552 0.05800 Alpha virt. eigenvalues -- 0.05972 0.06121 0.06182 0.06424 0.06486 Alpha virt. eigenvalues -- 0.07040 0.07129 0.07433 0.07618 0.07921 Alpha virt. eigenvalues -- 0.08056 0.08179 0.08409 0.08828 0.09208 Alpha virt. eigenvalues -- 0.09241 0.09570 0.09676 0.09839 0.10043 Alpha virt. eigenvalues -- 0.10159 0.10461 0.10858 0.10996 0.11254 Alpha virt. eigenvalues -- 0.11279 0.11302 0.11506 0.11797 0.12449 Alpha virt. eigenvalues -- 0.12668 0.13155 0.13590 0.13956 0.14199 Alpha virt. eigenvalues -- 0.14467 0.14668 0.15012 0.15270 0.15551 Alpha virt. eigenvalues -- 0.16076 0.16444 0.16640 0.17096 0.17257 Alpha virt. eigenvalues -- 0.17666 0.17960 0.18258 0.18594 0.19333 Alpha virt. eigenvalues -- 0.20015 0.20196 0.20433 0.20473 0.21221 Alpha virt. eigenvalues -- 0.21745 0.21867 0.22507 0.22823 0.24124 Alpha virt. eigenvalues -- 0.24455 0.24998 0.25756 0.26041 0.26178 Alpha virt. eigenvalues -- 0.26793 0.27663 0.27905 0.29786 0.30952 Alpha virt. eigenvalues -- 0.31351 0.31636 0.33409 0.37535 0.38790 Alpha virt. eigenvalues -- 0.39404 0.40148 0.40921 0.41343 0.41747 Alpha virt. eigenvalues -- 0.42265 0.42462 0.42751 0.43075 0.44070 Alpha virt. eigenvalues -- 0.44158 0.44309 0.44968 0.45182 0.45618 Alpha virt. eigenvalues -- 0.45942 0.46354 0.46714 0.46888 0.47201 Alpha virt. eigenvalues -- 0.47756 0.48100 0.48170 0.48420 0.48785 Alpha virt. eigenvalues -- 0.48888 0.49065 0.49560 0.49853 0.49945 Alpha virt. eigenvalues -- 0.50139 0.50432 0.50704 0.50850 0.50909 Alpha virt. eigenvalues -- 0.51323 0.51821 0.52589 0.52901 0.53187 Alpha virt. eigenvalues -- 0.53538 0.53853 0.54172 0.54553 0.54854 Alpha virt. eigenvalues -- 0.55146 0.55598 0.56122 0.56627 0.56965 Alpha virt. eigenvalues -- 0.57552 0.58211 0.58258 0.58565 0.59312 Alpha virt. eigenvalues -- 0.59446 0.60058 0.61214 0.61785 0.61903 Alpha virt. eigenvalues -- 0.62363 0.63284 0.63751 0.64664 0.64801 Alpha virt. eigenvalues -- 0.64977 0.65145 0.65699 0.66265 0.66607 Alpha virt. eigenvalues -- 0.67460 0.67810 0.67996 0.68683 0.69418 Alpha virt. eigenvalues -- 0.69684 0.69894 0.70831 0.70888 0.71648 Alpha virt. eigenvalues -- 0.71764 0.72196 0.72728 0.73233 0.73588 Alpha virt. eigenvalues -- 0.74044 0.74324 0.74581 0.74657 0.74888 Alpha virt. eigenvalues -- 0.75245 0.75256 0.75630 0.76152 0.76264 Alpha virt. eigenvalues -- 0.76657 0.76809 0.77036 0.77252 0.77577 Alpha virt. eigenvalues -- 0.77732 0.78166 0.78331 0.78643 0.78911 Alpha virt. eigenvalues -- 0.79444 0.79513 0.80022 0.80147 0.80327 Alpha virt. eigenvalues -- 0.80718 0.81084 0.81269 0.81966 0.82087 Alpha virt. eigenvalues -- 0.82315 0.83020 0.83574 0.83815 0.84183 Alpha virt. eigenvalues -- 0.84525 0.84996 0.85226 0.85730 0.86000 Alpha virt. eigenvalues -- 0.86684 0.87139 0.87610 0.87974 0.88456 Alpha virt. eigenvalues -- 0.88733 0.89149 0.89335 0.90090 0.90285 Alpha virt. eigenvalues -- 0.91185 0.91636 0.91720 0.92359 0.92668 Alpha virt. eigenvalues -- 0.93255 0.93362 0.93846 0.94408 0.94540 Alpha virt. eigenvalues -- 0.95200 0.95413 0.96141 0.96206 0.96617 Alpha virt. eigenvalues -- 0.97328 0.97426 0.97748 0.97886 0.98224 Alpha virt. eigenvalues -- 0.98575 0.98956 0.99722 0.99964 1.00627 Alpha virt. eigenvalues -- 1.00735 1.01097 1.01420 1.01873 1.02645 Alpha virt. eigenvalues -- 1.02874 1.03670 1.04065 1.04670 1.05464 Alpha virt. eigenvalues -- 1.05803 1.06137 1.07092 1.07938 1.08473 Alpha virt. eigenvalues -- 1.08734 1.09542 1.09952 1.10388 1.10541 Alpha virt. eigenvalues -- 1.11033 1.12875 1.13175 1.13859 1.14321 Alpha virt. eigenvalues -- 1.15142 1.15491 1.15568 1.16372 1.17057 Alpha virt. eigenvalues -- 1.17307 1.17740 1.19045 1.19404 1.20302 Alpha virt. eigenvalues -- 1.20682 1.21639 1.22275 1.23544 1.23659 Alpha virt. eigenvalues -- 1.24186 1.24697 1.25322 1.25907 1.26249 Alpha virt. eigenvalues -- 1.26444 1.26914 1.27571 1.28713 1.29564 Alpha virt. eigenvalues -- 1.29788 1.30073 1.30255 1.30535 1.31167 Alpha virt. eigenvalues -- 1.31633 1.32168 1.32519 1.33193 1.33894 Alpha virt. eigenvalues -- 1.34122 1.34986 1.35218 1.36277 1.36745 Alpha virt. eigenvalues -- 1.37303 1.37928 1.38663 1.39177 1.39529 Alpha virt. eigenvalues -- 1.40156 1.41011 1.41435 1.42306 1.43614 Alpha virt. eigenvalues -- 1.44137 1.44296 1.44692 1.45140 1.45645 Alpha virt. eigenvalues -- 1.45977 1.47340 1.47657 1.48597 1.49085 Alpha virt. eigenvalues -- 1.49336 1.50479 1.50632 1.51286 1.51764 Alpha virt. eigenvalues -- 1.52419 1.52775 1.53056 1.53650 1.54753 Alpha virt. eigenvalues -- 1.55244 1.55493 1.56251 1.56739 1.56921 Alpha virt. eigenvalues -- 1.57662 1.57904 1.58154 1.58516 1.58613 Alpha virt. eigenvalues -- 1.58898 1.60042 1.60263 1.60754 1.60839 Alpha virt. eigenvalues -- 1.62122 1.62421 1.63069 1.63383 1.64033 Alpha virt. eigenvalues -- 1.64285 1.64453 1.65140 1.65521 1.65787 Alpha virt. eigenvalues -- 1.66974 1.67079 1.67585 1.68179 1.68483 Alpha virt. eigenvalues -- 1.69048 1.69285 1.69340 1.70091 1.70471 Alpha virt. eigenvalues -- 1.70785 1.71286 1.71810 1.72043 1.72801 Alpha virt. eigenvalues -- 1.73228 1.73620 1.73848 1.74262 1.74494 Alpha virt. eigenvalues -- 1.74739 1.74854 1.75543 1.75871 1.76526 Alpha virt. eigenvalues -- 1.76841 1.77324 1.77569 1.77929 1.78567 Alpha virt. eigenvalues -- 1.78931 1.79250 1.79588 1.80381 1.80906 Alpha virt. eigenvalues -- 1.81264 1.81426 1.82081 1.82423 1.82958 Alpha virt. eigenvalues -- 1.84013 1.84159 1.86003 1.86264 1.86838 Alpha virt. eigenvalues -- 1.87353 1.87665 1.87888 1.88422 1.88943 Alpha virt. eigenvalues -- 1.89786 1.89922 1.90649 1.91258 1.91630 Alpha virt. eigenvalues -- 1.92203 1.92638 1.93164 1.93366 1.93703 Alpha virt. eigenvalues -- 1.94242 1.95393 1.95659 1.95770 1.96474 Alpha virt. eigenvalues -- 1.96895 1.97198 1.97663 1.98346 1.98770 Alpha virt. eigenvalues -- 1.99269 1.99778 2.00011 2.00182 2.00514 Alpha virt. eigenvalues -- 2.00848 2.01003 2.01548 2.02135 2.02453 Alpha virt. eigenvalues -- 2.02815 2.03465 2.04208 2.04492 2.04682 Alpha virt. eigenvalues -- 2.05335 2.05552 2.06029 2.06693 2.07657 Alpha virt. eigenvalues -- 2.07927 2.08220 2.08848 2.09754 2.10199 Alpha virt. eigenvalues -- 2.10287 2.11328 2.12324 2.12766 2.13516 Alpha virt. eigenvalues -- 2.13564 2.14332 2.14551 2.15501 2.16495 Alpha virt. eigenvalues -- 2.17586 2.17764 2.18247 2.18478 2.19125 Alpha virt. eigenvalues -- 2.19539 2.20447 2.20672 2.21418 2.22031 Alpha virt. eigenvalues -- 2.22550 2.22710 2.22964 2.24089 2.24607 Alpha virt. eigenvalues -- 2.24787 2.25771 2.26617 2.26741 2.28226 Alpha virt. eigenvalues -- 2.28819 2.30007 2.30662 2.31221 2.31711 Alpha virt. eigenvalues -- 2.32847 2.33263 2.34982 2.35558 2.36069 Alpha virt. eigenvalues -- 2.36525 2.37607 2.38032 2.38506 2.38992 Alpha virt. eigenvalues -- 2.39623 2.39786 2.40652 2.40733 2.41298 Alpha virt. eigenvalues -- 2.42375 2.42417 2.43405 2.44220 2.44711 Alpha virt. eigenvalues -- 2.44915 2.45762 2.46095 2.46286 2.46890 Alpha virt. eigenvalues -- 2.47013 2.47634 2.48193 2.48630 2.49308 Alpha virt. eigenvalues -- 2.50246 2.50464 2.51877 2.51974 2.53112 Alpha virt. eigenvalues -- 2.54249 2.54321 2.56123 2.56426 2.57533 Alpha virt. eigenvalues -- 2.58756 2.59179 2.60099 2.60572 2.61065 Alpha virt. eigenvalues -- 2.61693 2.62171 2.63034 2.63435 2.63759 Alpha virt. eigenvalues -- 2.64505 2.64852 2.65623 2.67704 2.68091 Alpha virt. eigenvalues -- 2.68940 2.71911 2.72614 2.73018 2.75331 Alpha virt. eigenvalues -- 2.76061 2.76792 2.77387 2.79353 2.80366 Alpha virt. eigenvalues -- 2.81159 2.81324 2.82388 2.83268 2.84096 Alpha virt. eigenvalues -- 2.84627 2.85223 2.85575 2.86154 2.86512 Alpha virt. eigenvalues -- 2.87338 2.87977 2.88772 2.89970 2.91599 Alpha virt. eigenvalues -- 2.92409 2.93814 2.94482 2.95184 2.96397 Alpha virt. eigenvalues -- 2.97461 2.99730 3.01100 3.01632 3.02873 Alpha virt. eigenvalues -- 3.03517 3.06234 3.06892 3.07827 3.10071 Alpha virt. eigenvalues -- 3.11033 3.12494 3.62902 3.69630 3.74372 Alpha virt. eigenvalues -- 3.74879 3.75255 3.79499 3.81091 3.83276 Alpha virt. eigenvalues -- 3.88430 3.89777 3.90440 3.91318 3.93554 Alpha virt. eigenvalues -- 3.94040 3.95758 3.98572 3.99436 4.00525 Alpha virt. eigenvalues -- 4.05428 4.08791 4.10913 4.12571 4.14542 Alpha virt. eigenvalues -- 4.15288 4.15729 4.16642 4.18726 4.20356 Alpha virt. eigenvalues -- 4.23212 4.24571 4.24764 4.27206 4.27938 Alpha virt. eigenvalues -- 4.29699 4.31119 4.33546 4.35004 4.39172 Alpha virt. eigenvalues -- 4.42079 4.46452 4.47804 4.50306 4.52311 Alpha virt. eigenvalues -- 4.55678 4.56017 4.57272 4.58372 4.60534 Alpha virt. eigenvalues -- 4.61888 4.70761 4.85066 4.93799 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.303294 2 C 0.354218 3 C 0.039086 4 C 0.052408 5 C -0.179470 6 H 0.178403 7 H 0.169709 8 H 0.188000 9 H 0.155101 10 O -0.508351 11 O -0.493099 12 O -0.602470 13 H 0.403617 14 O -0.595691 15 H 0.414229 16 C 0.521353 17 O -0.407182 18 O -0.422824 19 C -0.259606 20 H 0.142559 21 H 0.186432 22 H 0.210906 23 C 0.071111 24 C 0.333130 25 C 0.076009 26 C 0.115362 27 C 0.019263 28 H 0.203462 29 H 0.151312 30 H 0.192630 31 H 0.191068 32 H 0.153116 33 O -0.495931 34 O -0.516697 35 O -0.651870 36 H 0.438038 37 O -0.614665 38 H 0.397826 39 C 0.638848 40 O -0.473957 41 O -0.431477 42 C 0.039818 43 C 0.353155 44 C 0.050006 45 C 0.134956 46 C 0.033418 47 H 0.198913 48 H 0.151557 49 H 0.178196 50 H 0.213978 51 H 0.197519 52 O -0.519129 53 O -0.490466 54 O -0.634255 55 H 0.430419 56 O -0.642265 57 H 0.427023 58 C 0.571076 59 O -0.425523 60 O -0.418983 61 C -0.242308 62 H 0.186940 63 H 0.190347 64 H 0.160898 65 C 0.036902 66 C 0.294846 67 C 0.076397 68 C 0.065436 69 C 0.100680 70 H 0.174933 71 H 0.177536 72 H 0.160970 73 H 0.164994 74 H 0.157897 75 O -0.474934 76 O -0.616861 77 H 0.423736 78 O -0.623603 79 H 0.421930 80 O -0.637458 81 H 0.437454 82 C 0.636276 83 O -0.440757 84 O -0.483265 85 C -0.218836 86 H 0.174514 87 H 0.178364 88 H 0.176254 89 C -0.262331 90 H 0.141789 91 H 0.208183 92 H 0.213444 93 K 0.543018 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303294 2 C 0.509319 3 C 0.217489 4 C 0.222117 5 C 0.008530 10 O -0.508351 11 O -0.493099 12 O -0.198853 14 O -0.181462 16 C 0.521353 17 O -0.407182 18 O -0.422824 19 C 0.280292 23 C 0.274573 24 C 0.486246 25 C 0.227321 26 C 0.307992 27 C 0.210332 33 O -0.495931 34 O -0.516697 35 O -0.213832 37 O -0.216839 39 C 0.638848 40 O -0.473957 41 O -0.431477 42 C 0.238731 43 C 0.550674 44 C 0.201563 45 C 0.313152 46 C 0.247396 52 O -0.519129 53 O -0.490466 54 O -0.203836 56 O -0.215242 58 C 0.571076 59 O -0.425523 60 O -0.418983 61 C 0.295877 65 C 0.211835 66 C 0.452743 67 C 0.253932 68 C 0.226407 69 C 0.265674 75 O -0.474934 76 O -0.193124 78 O -0.201673 80 O -0.200004 82 C 0.636276 83 O -0.440757 84 O -0.483265 85 C 0.310296 89 C 0.301084 93 K 0.543018 Electronic spatial extent (au): = 34419.5008 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0100 Y= 2.3820 Z= 6.5274 Tot= 6.9485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.1627 YY= -276.2895 ZZ= -294.6855 XY= -5.9291 XZ= -21.3989 YZ= 20.4304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 61.5499 YY= -21.5769 ZZ= -39.9730 XY= -5.9291 XZ= -21.3989 YZ= 20.4304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.5526 YYY= 139.1035 ZZZ= 244.9356 XYY= 10.9263 XXY= 6.2582 XXZ= 348.4434 XZZ= 73.7199 YZZ= 0.1516 YYZ= 86.1875 XYZ= -2.4098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20350.1721 YYYY= -5720.4370 ZZZZ= -9426.0018 XXXY= 463.3898 XXXZ= -874.6057 YYYX= -135.7836 YYYZ= -768.0878 ZZZX= -685.4126 ZZZY= -530.4880 XXYY= -4987.3402 XXZZ= -5414.2535 YYZZ= -2495.3886 XXYZ= -187.3391 YYXZ= -384.2526 ZZXY= 78.5905 N-N= 9.349146449070D+03 E-N=-2.686640593304D+04 KE= 3.470220906132D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 04:35:37 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:35:38 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:35:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:37:10 2014, MaxMem= 1048576000 cpu: 736.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.93078408D-03 9.37156790D-01 2.56809220D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434208 -0.004336710 0.002287382 2 6 0.020431671 -0.009482755 -0.010453209 3 6 -0.013208518 -0.007046986 -0.001476233 4 6 -0.002887942 0.000514050 -0.004059074 5 6 -0.002617663 0.010037714 0.002105302 6 1 0.011770328 0.001570524 0.011689961 7 1 0.011084288 -0.004794843 -0.005512296 8 1 0.005091168 -0.002077841 -0.006788174 9 1 -0.007061338 0.016380911 0.003083212 10 8 -0.007176946 0.015239383 0.046513441 11 8 -0.034956955 -0.011230191 -0.023231615 12 8 -0.004529631 -0.003246359 -0.007663735 13 1 0.012814619 0.016840566 0.001533581 14 8 0.017288697 -0.000220420 0.006662279 15 1 -0.021720795 -0.012295784 -0.000642231 16 6 0.037785032 0.021681123 0.021811203 17 8 -0.019936785 -0.011486402 -0.010805535 18 8 -0.002962815 -0.037680527 -0.006850471 19 6 -0.010536856 0.018017578 -0.000929913 20 1 -0.000649318 -0.000077713 0.007648467 21 1 0.002080206 0.002734233 -0.001915319 22 1 -0.006408170 0.001548291 -0.004263821 23 6 -0.007228539 0.000194272 -0.015591720 24 6 0.006585242 0.001927419 0.025532950 25 6 0.002065549 0.004156721 -0.002586273 26 6 -0.006743233 0.001101044 -0.009113270 27 6 -0.004041749 -0.002080527 -0.017111363 28 1 -0.004892447 0.008153354 0.013835908 29 1 -0.007635231 0.010724326 -0.000893819 30 1 0.013957598 0.010535174 0.006420765 31 1 0.012898900 -0.000559926 -0.001484236 32 1 0.006546481 -0.004136591 -0.024276700 33 8 -0.018505428 -0.006699018 0.010069086 34 8 0.020297289 -0.006736111 -0.000604920 35 8 -0.016931785 0.006695982 -0.004376431 36 1 0.017560589 -0.005274483 -0.002912138 37 8 -0.012105652 -0.007922084 0.001872484 38 1 0.008411425 -0.003232434 0.013239414 39 6 -0.014531832 0.022173539 -0.002740421 40 8 0.017245156 -0.030375753 0.005538552 41 8 0.005169220 -0.012599814 -0.005263977 42 6 0.007377043 0.005596923 -0.008691070 43 6 0.003405454 0.008136701 0.012553348 44 6 0.000331687 0.001048120 -0.001777891 45 6 -0.002824498 0.009117694 -0.005106339 46 6 0.005275752 0.002866734 -0.012162949 47 1 -0.009701945 -0.002124731 0.004317046 48 1 -0.007216899 0.009467383 -0.003397311 49 1 -0.000216928 0.001848081 0.016012981 50 1 0.005947997 -0.001309039 0.014365259 51 1 0.016032622 0.006305066 -0.007848668 52 8 -0.032824676 0.004064609 -0.028531196 53 8 0.012053422 -0.027341851 0.024056025 54 8 -0.013343191 0.005656475 -0.013877901 55 1 0.019218620 0.001941237 0.018138206 56 8 -0.015314446 0.008382355 0.006917226 57 1 0.010983753 -0.019333623 -0.007144061 58 6 -0.035175618 0.039542351 -0.013503487 59 8 0.017162621 -0.022441763 0.012146172 60 8 -0.007473158 -0.038353896 -0.012235779 61 6 0.015298126 0.011873075 0.011635776 62 1 -0.000849882 0.000544551 0.001762056 63 1 0.006564514 -0.001501570 0.002510723 64 1 0.003528504 0.004580503 -0.008604769 65 6 0.000227743 -0.005762821 0.008581477 66 6 0.011429580 0.004104861 -0.004867963 67 6 0.012350791 0.000133044 -0.014866907 68 6 0.013805316 -0.000053499 -0.003991558 69 6 0.013469049 -0.006571158 0.008431691 70 1 -0.000481786 0.002280056 -0.011402595 71 1 0.010323358 -0.016591543 0.017833797 72 1 0.002791435 0.005248732 -0.012130145 73 1 0.001685474 0.011586195 0.003481362 74 1 -0.008341500 -0.007266670 0.007600293 75 8 -0.002083998 -0.007106953 -0.020043883 76 8 -0.035623841 -0.002674333 0.004453503 77 1 0.019420036 0.009289184 0.005754327 78 8 -0.010051121 0.006053250 -0.012139081 79 1 0.001729966 -0.000085837 0.023789338 80 8 -0.002946751 -0.000278100 -0.017458670 81 1 -0.018194466 0.001809755 0.015437055 82 6 0.030066201 -0.007805449 -0.006402617 83 8 -0.036312335 0.011294539 0.012295028 84 8 -0.014998414 0.000773900 0.000078672 85 6 0.011145447 -0.000496301 -0.000810616 86 1 -0.001143596 -0.000852024 0.000831629 87 1 0.003785796 -0.003786397 -0.004396259 88 1 -0.001170688 0.000792172 -0.000854077 89 6 -0.004965496 0.010713346 0.004757947 90 1 -0.000209931 0.008857513 -0.009792225 91 1 -0.001093781 0.000619473 -0.001142483 92 1 0.001719264 -0.002131878 -0.000756870 93 19 0.003181339 -0.007291374 -0.002100665 ------------------------------------------------------------------- Cartesian Forces: Max 0.046513441 RMS 0.012494174 Leave Link 716 at Thu Oct 23 04:37:10 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.061891757 RMS 0.010380255 Search for a local minimum. Step number 1 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10380D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00295 0.00296 0.00306 0.00351 Eigenvalues --- 0.00496 0.00519 0.00607 0.00672 0.00730 Eigenvalues --- 0.00746 0.00756 0.00786 0.00885 0.01002 Eigenvalues --- 0.01072 0.01139 0.01208 0.01283 0.01305 Eigenvalues --- 0.01368 0.01500 0.01515 0.01516 0.01517 Eigenvalues --- 0.01544 0.01547 0.01562 0.01567 0.01576 Eigenvalues --- 0.01583 0.01594 0.01626 0.01649 0.01657 Eigenvalues --- 0.01667 0.01696 0.01710 0.01838 0.01862 Eigenvalues --- 0.02052 0.02100 0.02109 0.02233 0.02348 Eigenvalues --- 0.02747 0.02850 0.02906 0.02939 0.03178 Eigenvalues --- 0.03231 0.03266 0.03952 0.04146 0.04149 Eigenvalues --- 0.04314 0.04391 0.04529 0.04558 0.04573 Eigenvalues --- 0.04619 0.04672 0.04674 0.04682 0.04754 Eigenvalues --- 0.04783 0.04895 0.04931 0.05021 0.05078 Eigenvalues --- 0.05127 0.05229 0.05244 0.05360 0.05386 Eigenvalues --- 0.05773 0.05961 0.06201 0.06232 0.06338 Eigenvalues --- 0.06486 0.06559 0.06606 0.06822 0.06831 Eigenvalues --- 0.06888 0.06987 0.07046 0.07055 0.07060 Eigenvalues --- 0.07235 0.07272 0.07766 0.08063 0.08329 Eigenvalues --- 0.08370 0.09345 0.09751 0.09968 0.09977 Eigenvalues --- 0.09995 0.10035 0.10060 0.10164 0.10247 Eigenvalues --- 0.10681 0.10796 0.10832 0.10957 0.10977 Eigenvalues --- 0.11009 0.11029 0.11033 0.12482 0.12592 Eigenvalues --- 0.12996 0.14802 0.15063 0.15400 0.15653 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16228 0.16354 0.16605 Eigenvalues --- 0.17157 0.17745 0.18246 0.18635 0.18660 Eigenvalues --- 0.18787 0.18943 0.19429 0.19543 0.19769 Eigenvalues --- 0.20016 0.20046 0.20285 0.20553 0.20568 Eigenvalues --- 0.20890 0.24112 0.24489 0.24643 0.24979 Eigenvalues --- 0.24982 0.24987 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25157 0.25337 0.25444 0.26158 0.26220 Eigenvalues --- 0.26234 0.26449 0.26668 0.26704 0.26820 Eigenvalues --- 0.26866 0.26887 0.28803 0.28918 0.29295 Eigenvalues --- 0.30469 0.31187 0.31234 0.31472 0.31489 Eigenvalues --- 0.31549 0.31564 0.31595 0.31624 0.31643 Eigenvalues --- 0.31698 0.31716 0.31784 0.31855 0.31975 Eigenvalues --- 0.32032 0.32033 0.32091 0.32133 0.32541 Eigenvalues --- 0.33328 0.33368 0.33595 0.34105 0.34118 Eigenvalues --- 0.34157 0.34175 0.34184 0.34226 0.34241 Eigenvalues --- 0.34375 0.34383 0.34466 0.39388 0.39686 Eigenvalues --- 0.39695 0.40607 0.40858 0.40968 0.41095 Eigenvalues --- 0.41310 0.41796 0.42297 0.43302 0.43481 Eigenvalues --- 0.43497 0.43855 0.44036 0.44097 0.44203 Eigenvalues --- 0.44290 0.44411 0.44810 0.45092 0.45188 Eigenvalues --- 0.45315 0.45670 0.45853 0.47328 0.47816 Eigenvalues --- 0.50449 0.51140 0.51270 0.53127 0.54919 Eigenvalues --- 0.55583 0.56831 0.57525 0.57607 0.57706 Eigenvalues --- 0.57718 0.57969 0.58041 0.58278 0.97459 Eigenvalues --- 0.98181 0.98731 1.00914 RFO step: Lambda=-1.53380233D-01 EMin= 2.78942423D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.17757214 RMS(Int)= 0.00384362 Iteration 2 RMS(Cart)= 0.01267647 RMS(Int)= 0.00013304 Iteration 3 RMS(Cart)= 0.00007789 RMS(Int)= 0.00013161 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013161 ITry= 1 IFail=0 DXMaxC= 1.07D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53253 -0.00973 0.00000 -0.00736 -0.00742 2.52510 R2 2.60379 -0.00804 0.00000 -0.00612 -0.00614 2.59765 R3 2.83166 -0.00152 0.00000 -0.00177 -0.00177 2.82989 R4 2.93485 -0.00628 0.00000 -0.00876 -0.00872 2.92613 R5 2.11678 -0.01625 0.00000 -0.01931 -0.01931 2.09747 R6 2.69074 0.02850 0.00000 0.02838 0.02842 2.71916 R7 2.66109 0.02221 0.00000 0.02075 0.02075 2.68184 R8 2.94875 -0.00015 0.00000 -0.00072 -0.00068 2.94807 R9 2.10786 -0.01304 0.00000 -0.01533 -0.01533 2.09253 R10 2.64912 0.01249 0.00000 0.01147 0.01147 2.66058 R11 2.84058 0.00172 0.00000 0.00116 0.00111 2.84169 R12 2.11241 -0.01244 0.00000 -0.01471 -0.01471 2.09770 R13 2.66628 0.01411 0.00000 0.01328 0.01328 2.67956 R14 2.07153 -0.00781 0.00000 -0.00879 -0.00879 2.06274 R15 2.70404 0.01209 0.00000 0.01198 0.01198 2.71602 R16 1.79655 0.02080 0.00000 0.01590 0.01590 1.81245 R17 1.79030 0.02443 0.00000 0.01848 0.01848 1.80878 R18 2.58605 0.00881 0.00000 0.00737 0.00737 2.59341 R19 2.29151 0.00878 0.00000 0.00428 0.00428 2.29580 R20 2.66339 0.02322 0.00000 0.02176 0.02176 2.68515 R21 2.08479 -0.00752 0.00000 -0.00861 -0.00861 2.07619 R22 2.07131 -0.00317 0.00000 -0.00357 -0.00357 2.06774 R23 2.06701 -0.00122 0.00000 -0.00136 -0.00136 2.06565 R24 2.93529 0.00350 0.00000 0.00291 0.00293 2.93822 R25 2.11591 -0.01478 0.00000 -0.01754 -0.01754 2.09837 R26 2.69781 0.01088 0.00000 0.01113 0.01112 2.70893 R27 2.90416 -0.00422 0.00000 -0.00533 -0.00533 2.89883 R28 2.93416 -0.00903 0.00000 -0.01276 -0.01275 2.92140 R29 2.13738 -0.02537 0.00000 -0.03084 -0.03084 2.10655 R30 2.67371 0.00705 0.00000 0.00776 0.00774 2.68145 R31 2.62135 0.02035 0.00000 0.01795 0.01795 2.63930 R32 2.96370 0.00268 0.00000 0.00367 0.00368 2.96738 R33 2.11400 -0.01110 0.00000 -0.01315 -0.01315 2.10086 R34 2.65169 0.00679 0.00000 0.00626 0.00626 2.65795 R35 2.96796 -0.00188 0.00000 -0.00179 -0.00178 2.96618 R36 2.11111 -0.01432 0.00000 -0.01689 -0.01689 2.09421 R37 2.64506 0.01846 0.00000 0.01685 0.01685 2.66190 R38 2.10602 -0.01279 0.00000 -0.01501 -0.01501 2.09101 R39 2.70092 0.00161 0.00000 0.00159 0.00159 2.70251 R40 1.81318 0.01823 0.00000 0.01432 0.01432 1.82749 R41 1.80240 0.01474 0.00000 0.01138 0.01138 1.81377 R42 2.59415 -0.00465 0.00000 -0.00394 -0.00394 2.59021 R43 2.28275 -0.00508 0.00000 -0.00243 -0.00243 2.28031 R44 2.67061 0.01771 0.00000 0.01676 0.01676 2.68738 R45 2.94489 -0.01788 0.00000 -0.02416 -0.02420 2.92069 R46 2.11788 -0.01029 0.00000 -0.01224 -0.01224 2.10564 R47 2.69118 -0.00071 0.00000 0.00122 0.00118 2.69236 R48 2.89392 -0.01189 0.00000 -0.01483 -0.01483 2.87909 R49 2.95209 -0.00951 0.00000 -0.01367 -0.01362 2.93847 R50 2.11501 -0.01862 0.00000 -0.02207 -0.02207 2.09295 R51 2.68411 0.02425 0.00000 0.02495 0.02497 2.70908 R52 2.65497 0.01155 0.00000 0.01069 0.01069 2.66567 R53 2.96651 0.00154 0.00000 0.00013 0.00016 2.96667 R54 2.11367 -0.01056 0.00000 -0.01249 -0.01249 2.10117 R55 2.65965 0.00473 0.00000 0.00441 0.00441 2.66407 R56 2.94587 -0.00839 0.00000 -0.01178 -0.01181 2.93406 R57 2.11821 -0.01417 0.00000 -0.01686 -0.01686 2.10135 R58 2.67080 0.01162 0.00000 0.01100 0.01100 2.68181 R59 2.10784 -0.01534 0.00000 -0.01803 -0.01803 2.08981 R60 2.69183 0.00066 0.00000 0.00064 0.00064 2.69248 R61 1.79503 0.02640 0.00000 0.02013 0.02013 1.81516 R62 1.79284 0.02290 0.00000 0.01739 0.01739 1.81024 R63 2.58732 0.01387 0.00000 0.01162 0.01162 2.59894 R64 2.29376 0.00570 0.00000 0.00280 0.00280 2.29656 R65 6.29737 -0.00283 0.00000 -0.00933 -0.00933 6.28804 R66 2.66212 0.02669 0.00000 0.02496 0.02496 2.68708 R67 2.07021 -0.00176 0.00000 -0.00198 -0.00198 2.06823 R68 2.06688 -0.00062 0.00000 -0.00070 -0.00070 2.06619 R69 2.08409 -0.00974 0.00000 -0.01113 -0.01113 2.07296 R70 2.94274 -0.01506 0.00000 -0.01893 -0.01893 2.92381 R71 2.11649 -0.01159 0.00000 -0.01377 -0.01377 2.10272 R72 2.70025 -0.00176 0.00000 -0.00219 -0.00219 2.69806 R73 2.90174 -0.00700 0.00000 -0.00881 -0.00881 2.89293 R74 2.95431 -0.01175 0.00000 -0.01632 -0.01633 2.93798 R75 2.10678 -0.01105 0.00000 -0.01298 -0.01298 2.09380 R76 2.66624 0.01146 0.00000 0.01106 0.01103 2.67727 R77 2.64297 0.00767 0.00000 0.00698 0.00698 2.64995 R78 2.93281 -0.01374 0.00000 -0.01710 -0.01710 2.91572 R79 2.12357 -0.02279 0.00000 -0.02727 -0.02727 2.09629 R80 2.65058 0.01448 0.00000 0.01332 0.01332 2.66390 R81 2.94568 -0.00569 0.00000 -0.00823 -0.00820 2.93748 R82 2.11537 -0.01223 0.00000 -0.01450 -0.01450 2.10087 R83 2.66412 0.01916 0.00000 0.01797 0.01797 2.68209 R84 2.10889 -0.01130 0.00000 -0.01330 -0.01330 2.09559 R85 1.79225 0.02227 0.00000 0.01690 0.01690 1.80916 R86 1.79586 0.02361 0.00000 0.01802 0.01802 1.81388 R87 1.79493 0.02297 0.00000 0.01751 0.01751 1.81244 R88 2.56836 -0.01632 0.00000 -0.01327 -0.01327 2.55508 R89 2.29674 -0.00007 0.00000 -0.00003 -0.00003 2.29671 R90 2.67299 0.01427 0.00000 0.01356 0.01356 2.68654 R91 2.06925 -0.00103 0.00000 -0.00116 -0.00116 2.06810 R92 2.06551 -0.00136 0.00000 -0.00152 -0.00152 2.06399 R93 2.06951 -0.00102 0.00000 -0.00114 -0.00114 2.06837 R94 2.08019 -0.00838 0.00000 -0.00954 -0.00954 2.07065 R95 2.07066 -0.00009 0.00000 -0.00010 -0.00010 2.07056 R96 2.07036 -0.00202 0.00000 -0.00228 -0.00228 2.06808 A1 2.18436 -0.00217 0.00000 -0.00356 -0.00365 2.18072 A2 2.19407 0.00691 0.00000 0.00967 0.00970 2.20376 A3 1.90379 -0.00482 0.00000 -0.00647 -0.00644 1.89735 A4 1.94233 0.00365 0.00000 -0.00565 -0.00626 1.93606 A5 2.04899 -0.01984 0.00000 -0.02595 -0.02601 2.02298 A6 2.04597 -0.01585 0.00000 -0.01928 -0.01929 2.02668 A7 1.86364 -0.00295 0.00000 -0.00866 -0.00908 1.85456 A8 1.94351 -0.00306 0.00000 -0.00995 -0.01037 1.93314 A9 1.58823 0.04341 0.00000 0.08135 0.08153 1.66976 A10 1.91379 0.00549 0.00000 0.00878 0.00888 1.92267 A11 1.90513 -0.00222 0.00000 -0.00565 -0.00566 1.89947 A12 1.99447 -0.00915 0.00000 -0.01578 -0.01592 1.97855 A13 1.93144 -0.00900 0.00000 -0.02000 -0.02007 1.91137 A14 1.93995 0.00771 0.00000 0.01621 0.01628 1.95623 A15 1.77479 0.00640 0.00000 0.01503 0.01510 1.78989 A16 1.91697 0.00881 0.00000 0.01296 0.01297 1.92994 A17 1.90498 -0.00376 0.00000 -0.00882 -0.00885 1.89614 A18 1.92703 -0.00323 0.00000 -0.00281 -0.00280 1.92423 A19 1.90383 -0.00194 0.00000 -0.00012 -0.00007 1.90376 A20 1.87696 -0.00231 0.00000 -0.00437 -0.00439 1.87257 A21 1.93381 0.00262 0.00000 0.00353 0.00351 1.93732 A22 2.10646 -0.00420 0.00000 -0.00876 -0.00887 2.09758 A23 2.12369 -0.00170 0.00000 -0.00241 -0.00236 2.12133 A24 2.05299 0.00590 0.00000 0.01114 0.01119 2.06419 A25 2.06080 0.01593 0.00000 0.02340 0.02346 2.08426 A26 2.11206 -0.00301 0.00000 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-0.02823 0.00000 -0.07061 -0.07056 -2.80825 D148 1.43685 -0.01867 0.00000 -0.04762 -0.04752 1.38932 D149 -0.67268 -0.01718 0.00000 -0.04646 -0.04646 -0.71914 D150 0.46786 -0.00152 0.00000 -0.00322 -0.00310 0.46476 D151 -1.70043 0.00613 0.00000 0.01840 0.01856 -1.68187 D152 2.53881 0.00039 0.00000 0.01417 0.01376 2.55256 D153 -2.01323 0.00292 0.00000 0.01402 0.01381 -1.99942 D154 0.19120 -0.00994 0.00000 -0.02357 -0.02301 0.16819 D155 2.17430 0.00575 0.00000 0.00538 0.00502 2.17932 D156 0.17471 0.00391 0.00000 0.00642 0.00648 0.18118 D157 2.25386 0.00359 0.00000 0.00766 0.00773 2.26159 D158 -1.92776 0.00401 0.00000 0.01033 0.01040 -1.91736 D159 2.25005 -0.00173 0.00000 -0.00846 -0.00841 2.24164 D160 -1.95398 -0.00205 0.00000 -0.00721 -0.00716 -1.96114 D161 0.14758 -0.00163 0.00000 -0.00455 -0.00449 0.14309 D162 -1.97562 0.00414 0.00000 0.00480 0.00468 -1.97094 D163 0.10354 0.00383 0.00000 0.00605 0.00593 0.10947 D164 2.20510 0.00424 0.00000 0.00871 0.00859 2.21369 D165 1.06139 -0.00644 0.00000 -0.01354 -0.01355 1.04783 D166 -3.10386 0.00312 0.00000 0.00399 0.00388 -3.09998 D167 -1.03028 -0.00050 0.00000 -0.00300 -0.00288 -1.03316 D168 -1.21066 0.00923 0.00000 0.02343 0.02349 -1.18717 D169 0.77894 0.00598 0.00000 0.01095 0.01101 0.78995 D170 2.88739 0.00337 0.00000 0.00886 0.00888 2.89627 D171 2.97259 0.00847 0.00000 0.02416 0.02418 2.99676 D172 -1.32100 0.00522 0.00000 0.01167 0.01170 -1.30930 D173 0.78745 0.00260 0.00000 0.00958 0.00957 0.79702 D174 0.93556 0.00556 0.00000 0.01667 0.01669 0.95226 D175 2.92516 0.00231 0.00000 0.00419 0.00421 2.92938 D176 -1.24957 -0.00030 0.00000 0.00210 0.00208 -1.24749 D177 -1.24006 0.00046 0.00000 -0.00054 -0.00054 -1.24060 D178 2.89538 0.00001 0.00000 0.00310 0.00310 2.89849 D179 0.87098 -0.00029 0.00000 -0.00196 -0.00196 0.86901 D180 3.02647 -0.00246 0.00000 -0.00517 -0.00515 3.02132 D181 -1.22869 0.00168 0.00000 0.00130 0.00130 -1.22738 D182 0.94756 -0.00221 0.00000 -0.00607 -0.00610 0.94146 D183 0.07730 0.01159 0.00000 0.03001 0.03057 0.10787 D184 -3.05877 0.00766 0.00000 0.01706 0.01732 -3.04145 D185 1.69855 -0.00309 0.00000 0.00453 0.00370 1.70225 D186 0.77298 -0.00220 0.00000 -0.00614 -0.00614 0.76684 D187 2.84471 -0.00181 0.00000 -0.00518 -0.00524 2.83947 D188 -1.38976 0.00054 0.00000 -0.00012 -0.00006 -1.38982 D189 -3.08659 -0.00266 0.00000 -0.00438 -0.00438 -3.09097 D190 1.06164 0.00221 0.00000 0.00577 0.00575 1.06739 D191 -1.02058 0.00074 0.00000 0.00305 0.00304 -1.01754 D192 1.09335 -0.00314 0.00000 -0.00623 -0.00621 1.08714 D193 -1.04160 0.00174 0.00000 0.00393 0.00392 -1.03769 D194 -3.12383 0.00027 0.00000 0.00121 0.00121 -3.12262 D195 -1.01086 -0.00313 0.00000 -0.00504 -0.00504 -1.01590 D196 3.13737 0.00175 0.00000 0.00512 0.00509 -3.14072 D197 1.05515 0.00028 0.00000 0.00240 0.00238 1.05753 D198 0.95123 -0.00034 0.00000 0.00084 0.00080 0.95203 D199 -1.14080 -0.00124 0.00000 -0.00169 -0.00171 -1.14251 D200 3.11979 -0.00437 0.00000 -0.00785 -0.00788 3.11190 D201 3.10894 -0.00162 0.00000 -0.00380 -0.00381 3.10514 D202 -0.08749 -0.00046 0.00000 -0.00031 -0.00032 -0.08781 D203 -1.09103 -0.00160 0.00000 -0.00377 -0.00377 -1.09480 D204 1.99572 -0.00045 0.00000 -0.00027 -0.00029 1.99544 D205 0.95302 0.00142 0.00000 0.00209 0.00212 0.95513 D206 -2.24341 0.00257 0.00000 0.00558 0.00560 -2.23782 D207 2.89194 0.00039 0.00000 0.00312 0.00308 2.89502 D208 0.76839 0.00591 0.00000 0.01725 0.01721 0.78560 D209 -1.18421 0.00129 0.00000 0.00458 0.00453 -1.17968 D210 0.89257 0.00244 0.00000 0.00597 0.00599 0.89856 D211 -1.23098 0.00796 0.00000 0.02011 0.02012 -1.21086 D212 3.09961 0.00334 0.00000 0.00743 0.00744 3.10705 D213 -1.19195 -0.00847 0.00000 -0.01771 -0.01770 -1.20964 D214 2.96768 -0.00296 0.00000 -0.00358 -0.00356 2.96412 D215 1.01508 -0.00758 0.00000 -0.01625 -0.01624 0.99884 D216 -0.86805 -0.00050 0.00000 -0.00431 -0.00428 -0.87234 D217 -2.97126 0.00106 0.00000 0.00199 0.00214 -2.96912 D218 1.23450 -0.00838 0.00000 -0.01364 -0.01384 1.22066 D219 -2.94252 0.00080 0.00000 0.00462 0.00444 -2.93808 D220 -0.75742 -0.00807 0.00000 -0.01790 -0.01791 -0.77533 D221 1.18290 0.00590 0.00000 0.00880 0.00900 1.19190 D222 -1.03064 -0.00059 0.00000 0.00054 0.00055 -1.03009 D223 1.02988 -0.00281 0.00000 -0.00553 -0.00552 1.02436 D224 3.12615 -0.00261 0.00000 -0.00362 -0.00360 3.12255 D225 1.04985 -0.00098 0.00000 -0.00364 -0.00366 1.04619 D226 3.11037 -0.00320 0.00000 -0.00971 -0.00973 3.10064 D227 -1.07654 -0.00300 0.00000 -0.00780 -0.00781 -1.08436 D228 3.04647 0.00150 0.00000 0.00260 0.00260 3.04907 D229 -1.17619 -0.00073 0.00000 -0.00347 -0.00348 -1.17967 D230 0.92008 -0.00052 0.00000 -0.00155 -0.00156 0.91852 D231 -1.07240 0.00017 0.00000 0.00319 0.00319 -1.06921 D232 1.08504 0.00474 0.00000 0.01056 0.01055 1.09559 D233 -3.09415 -0.00096 0.00000 -0.00081 -0.00081 -3.09496 D234 -0.93027 -0.00351 0.00000 -0.00944 -0.00942 -0.93969 D235 1.10180 -0.00240 0.00000 -0.00659 -0.00661 1.09519 D236 -3.09753 -0.00177 0.00000 -0.00564 -0.00565 -3.10318 D237 -3.01013 -0.00015 0.00000 -0.00076 -0.00073 -3.01087 D238 -0.97806 0.00097 0.00000 0.00210 0.00207 -0.97599 D239 1.10579 0.00160 0.00000 0.00304 0.00303 1.10883 D240 1.22892 -0.00589 0.00000 -0.01498 -0.01496 1.21397 D241 -3.02218 -0.00478 0.00000 -0.01212 -0.01215 -3.03434 D242 -0.93833 -0.00415 0.00000 -0.01117 -0.01119 -0.94952 D243 -1.48471 0.00111 0.00000 0.00340 0.00341 -1.48131 D244 2.68676 0.00260 0.00000 0.00653 0.00657 2.69333 D245 0.63547 -0.00131 0.00000 -0.00203 -0.00207 0.63340 D246 3.13848 -0.00016 0.00000 0.00040 0.00042 3.13890 D247 0.04728 -0.00013 0.00000 -0.00130 -0.00132 0.04597 D248 1.06457 -0.00293 0.00000 -0.00641 -0.00638 1.05819 D249 3.12786 -0.00004 0.00000 -0.00005 -0.00005 3.12781 D250 -1.09248 0.00305 0.00000 0.00672 0.00670 -1.08578 Item Value Threshold Converged? Maximum Force 0.061892 0.000450 NO RMS Force 0.010380 0.000300 NO Maximum Displacement 1.069745 0.001800 NO RMS Displacement 0.186062 0.001200 NO Predicted change in Energy=-7.322592D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:37:11 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.456701 0.105250 2.698270 2 6 0 -3.940528 -1.232978 0.728943 3 6 0 -5.413906 -0.785226 0.891259 4 6 0 -5.776737 -0.668100 2.404002 5 6 0 -4.716401 0.099664 3.143943 6 1 0 -6.070664 -1.535970 0.410419 7 1 0 -6.744156 -0.131629 2.496336 8 1 0 -5.003368 0.633752 4.051625 9 1 0 -3.841921 -2.329808 0.867486 10 8 0 -2.996304 -0.626654 1.629660 11 8 0 -3.288012 -0.815454 -0.460147 12 8 0 -5.721642 0.390537 0.180541 13 1 0 -5.114277 1.082517 0.449159 14 8 0 -5.851897 -1.956279 2.991844 15 1 0 -6.743028 -2.280922 2.862773 16 6 0 -2.303525 0.838270 3.310978 17 8 0 -2.287617 2.206932 3.410603 18 8 0 -1.280899 0.319989 3.712926 19 6 0 -3.361915 2.997089 2.920149 20 1 0 -3.449193 2.933905 1.826775 21 1 0 -4.319760 2.726382 3.374600 22 1 0 -3.091621 4.016008 3.209291 23 6 0 -3.105603 -0.307264 -2.798237 24 6 0 -1.124753 -1.350343 -1.922224 25 6 0 -1.690476 -2.724552 -2.348183 26 6 0 -3.245559 -2.684105 -2.134101 27 6 0 -3.755843 -1.250968 -1.747459 28 1 0 -3.323849 -0.717308 -3.806819 29 1 0 -1.235965 -3.504296 -1.699065 30 1 0 -3.755727 -2.983656 -3.071185 31 1 0 -4.860767 -1.203312 -1.782840 32 1 0 -1.342205 -1.246760 -0.833821 33 8 0 -1.678950 -0.273944 -2.662281 34 8 0 0.253358 -1.123624 -1.930119 35 8 0 -1.440735 -3.031616 -3.697869 36 1 0 -0.489910 -3.194490 -3.765859 37 8 0 -3.688241 -3.668118 -1.228585 38 1 0 -3.290743 -3.501578 -0.370978 39 6 0 -3.587686 1.148940 -2.812803 40 8 0 -3.310320 1.887680 -1.692047 41 8 0 -4.171541 1.663202 -3.735163 42 6 0 1.873539 0.366047 -2.825716 43 6 0 2.766999 -0.950217 -0.985515 44 6 0 3.173191 -1.978724 -2.078728 45 6 0 2.096299 -2.052247 -3.218668 46 6 0 1.049010 -0.912218 -3.099498 47 1 0 2.722127 0.416339 -3.546090 48 1 0 3.252529 -2.969478 -1.580315 49 1 0 2.595368 -1.948931 -4.206985 50 1 0 0.450212 -0.812397 -4.023858 51 1 0 1.937800 -1.367457 -0.381377 52 8 0 2.391298 0.334534 -1.498761 53 8 0 3.855955 -0.534528 -0.191036 54 8 0 4.397006 -1.658851 -2.701136 55 1 0 5.075044 -1.647050 -2.020868 56 8 0 1.389510 -3.282440 -3.186080 57 1 0 1.992690 -3.967699 -3.476312 58 6 0 1.073196 1.655463 -2.960063 59 8 0 1.493878 2.863866 -2.455841 60 8 0 -0.006646 1.748176 -3.509849 61 6 0 2.774396 3.060594 -1.869760 62 1 0 3.579231 2.592297 -2.444894 63 1 0 2.899533 4.146779 -1.874553 64 1 0 2.801340 2.694176 -0.836156 65 6 0 5.158172 -0.506527 1.798426 66 6 0 4.360741 1.720727 2.296860 67 6 0 2.930632 1.358208 1.806464 68 6 0 2.711366 -0.156809 1.999549 69 6 0 3.797707 -0.910386 1.182058 70 1 0 5.171876 -0.832814 2.862136 71 1 0 2.849189 1.642596 0.737325 72 1 0 2.840348 -0.419660 3.072035 73 1 0 3.649049 -2.006270 1.263844 74 1 0 4.666699 2.729920 1.956918 75 8 0 5.371091 0.903702 1.732190 76 8 0 4.380031 1.578555 3.691794 77 1 0 5.187960 1.969515 4.024881 78 8 0 1.929289 2.147432 2.407818 79 1 0 1.948211 2.001258 3.356299 80 8 0 1.415211 -0.573356 1.598451 81 1 0 0.827890 -0.426791 2.342393 82 6 0 6.344636 -1.171604 1.095896 83 8 0 7.526374 -0.772573 1.617835 84 8 0 6.284015 -2.003480 0.211918 85 6 0 8.713966 -1.318040 1.058193 86 1 0 8.806091 -1.070393 -0.003821 87 1 0 9.507444 -0.835060 1.632698 88 1 0 8.754284 -2.404074 1.188211 89 6 0 -3.383139 3.298541 -1.854945 90 1 0 -3.273054 3.683614 -0.835017 91 1 0 -2.563864 3.654436 -2.489509 92 1 0 -4.341237 3.624128 -2.271731 93 19 0 -0.431008 1.315958 -0.011456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754346 0.0377358 0.0322291 Leave Link 202 at Thu Oct 23 04:37:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9290.5997200592 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:37:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.64D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 813 813 813 813 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:37:14 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:37:14 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.007480 -0.011015 -0.006867 Rot= 1.000000 -0.000043 -0.000640 -0.000372 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.76022682506 Leave Link 401 at Thu Oct 23 04:37:34 2014, MaxMem= 1048576000 cpu: 157.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.88796973999 DIIS: error= 5.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.88796973999 IErMin= 1 ErrMin= 5.75D-03 ErrMax= 5.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-02 BMatP= 5.46D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.60D-04 MaxDP=3.22D-02 OVMax= 3.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.60D-04 CP: 9.99D-01 E= -3495.98233853311 Delta-E= -0.094368793121 Rises=F Damp=F DIIS: error= 6.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.98233853311 IErMin= 2 ErrMin= 6.85D-04 ErrMax= 6.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 5.46D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 Coeff-Com: -0.191D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.190D-01 0.102D+01 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=8.90D-03 DE=-9.44D-02 OVMax= 1.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.17D-04 CP: 9.98D-01 1.04D+00 E= -3495.98104153234 Delta-E= 0.001297000768 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.98233853311 IErMin= 2 ErrMin= 6.85D-04 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 1.84D-03 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.415D-01 0.645D+00 0.397D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.980D-02 0.633D+00 0.377D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=7.95D-03 DE= 1.30D-03 OVMax= 1.02D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 9.98D-01 1.06D+00 4.68D-01 E= -3495.98424028563 Delta-E= -0.003198753293 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.98424028563 IErMin= 4 ErrMin= 3.05D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.84D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.213D-01 0.265D+00 0.211D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.264D+00 0.211D+00 0.546D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=3.14D-03 DE=-3.20D-03 OVMax= 3.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 9.98D-01 1.06D+00 4.80D-01 6.52D-01 E= -3495.98433180580 Delta-E= -0.000091520164 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.98433180580 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.760D-02 0.781D-01 0.805D-01 0.366D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.226D+00 0.774D+00 Coeff: -0.759D-02 0.780D-01 0.804D-01 0.366D+00 0.483D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=1.20D-03 DE=-9.15D-05 OVMax= 1.39D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 9.98D-01 1.07D+00 4.84D-01 7.43D-01 6.23D-01 E= -3495.98436404142 Delta-E= -0.000032235621 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.98436404142 IErMin= 6 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 4.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.629D-02 0.143D-01 0.104D+00 0.219D+00 0.658D+00 Coeff: -0.112D-02 0.629D-02 0.143D-01 0.104D+00 0.219D+00 0.658D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.43D-04 DE=-3.22D-05 OVMax= 2.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 9.98D-01 1.07D+00 4.89D-01 7.55D-01 6.68D-01 CP: 7.88D-01 E= -3495.98436522496 Delta-E= -0.000001183538 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.98436522496 IErMin= 7 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.483D-02-0.574D-03 0.173D-01 0.666D-01 0.343D+00 Coeff-Com: 0.578D+00 Coeff: 0.171D-03-0.483D-02-0.574D-03 0.173D-01 0.666D-01 0.343D+00 Coeff: 0.578D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=4.83D-05 DE=-1.18D-06 OVMax= 9.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 9.98D-01 1.07D+00 4.89D-01 7.58D-01 6.79D-01 CP: 8.29D-01 7.16D-01 E= -3495.98436539228 Delta-E= -0.000000167323 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.98436539228 IErMin= 8 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.353D-02-0.188D-02-0.855D-03 0.153D-01 0.130D+00 Coeff-Com: 0.333D+00 0.528D+00 Coeff: 0.215D-03-0.353D-02-0.188D-02-0.855D-03 0.153D-01 0.130D+00 Coeff: 0.333D+00 0.528D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=2.23D-05 DE=-1.67D-07 OVMax= 5.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 9.98D-01 1.07D+00 4.89D-01 7.59D-01 6.82D-01 CP: 8.43D-01 7.69D-01 7.39D-01 E= -3495.98436541602 Delta-E= -0.000000023740 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.98436541602 IErMin= 9 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.138D-02-0.105D-02-0.315D-02-0.120D-02 0.256D-01 Coeff-Com: 0.114D+00 0.325D+00 0.543D+00 Coeff: 0.102D-03-0.138D-02-0.105D-02-0.315D-02-0.120D-02 0.256D-01 Coeff: 0.114D+00 0.325D+00 0.543D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.12D-05 DE=-2.37D-08 OVMax= 1.96D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.41D-08 CP: 9.98D-01 1.07D+00 4.89D-01 7.59D-01 6.82D-01 CP: 8.49D-01 7.86D-01 8.21D-01 7.49D-01 E= -3495.98436542016 Delta-E= -0.000000004142 Rises=F Damp=F DIIS: error= 7.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.98436542016 IErMin=10 ErrMin= 7.34D-07 ErrMax= 7.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-10 BMatP= 5.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04-0.124D-03-0.264D-03-0.178D-02-0.390D-02-0.104D-01 Coeff-Com: 0.324D-02 0.944D-01 0.335D+00 0.583D+00 Coeff: 0.197D-04-0.124D-03-0.264D-03-0.178D-02-0.390D-02-0.104D-01 Coeff: 0.324D-02 0.944D-01 0.335D+00 0.583D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=3.81D-06 DE=-4.14D-09 OVMax= 9.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 9.98D-01 1.07D+00 4.89D-01 7.59D-01 6.83D-01 CP: 8.50D-01 7.94D-01 8.45D-01 8.34D-01 7.18D-01 E= -3495.98436542134 Delta-E= -0.000000001175 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.98436542134 IErMin=11 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 9.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.101D-03-0.159D-04-0.590D-03-0.196D-02-0.858D-02 Coeff-Com: -0.118D-01 0.116D-01 0.113D+00 0.316D+00 0.582D+00 Coeff: -0.140D-05 0.101D-03-0.159D-04-0.590D-03-0.196D-02-0.858D-02 Coeff: -0.118D-01 0.116D-01 0.113D+00 0.316D+00 0.582D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=8.58D-07 DE=-1.18D-09 OVMax= 2.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.62D-09 CP: 9.98D-01 1.07D+00 4.89D-01 7.59D-01 6.83D-01 CP: 8.50D-01 7.96D-01 8.54D-01 8.52D-01 7.61D-01 CP: 6.97D-01 E= -3495.98436542113 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3495.98436542134 IErMin=12 ErrMin= 5.48D-08 ErrMax= 5.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 9.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-05 0.699D-04 0.209D-04-0.124D-03-0.630D-03-0.351D-02 Coeff-Com: -0.688D-02-0.432D-02 0.234D-01 0.107D+00 0.315D+00 0.569D+00 Coeff: -0.297D-05 0.699D-04 0.209D-04-0.124D-03-0.630D-03-0.351D-02 Coeff: -0.688D-02-0.432D-02 0.234D-01 0.107D+00 0.315D+00 0.569D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=4.42D-07 DE= 2.04D-10 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -3495.98436542 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0075 KE= 3.469813724495D+03 PE=-2.674942948472D+04 EE= 1.049303167474D+04 Leave Link 502 at Thu Oct 23 04:43:31 2014, MaxMem= 1048576000 cpu: 2847.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:43:32 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:43:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:45:02 2014, MaxMem= 1048576000 cpu: 724.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.87113786D-01 1.00199237D+00 2.34494387D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502869 -0.003437165 -0.000257058 2 6 0.017453172 -0.004575839 -0.005084430 3 6 -0.008767251 -0.002378523 -0.001421249 4 6 -0.001550182 -0.001422958 -0.002284377 5 6 -0.004948218 0.006579300 -0.000402374 6 1 0.007816837 0.000357014 0.007913685 7 1 0.007129238 -0.002885767 -0.004237302 8 1 0.003594286 -0.001221883 -0.004373355 9 1 -0.006042710 0.011716657 0.003893048 10 8 -0.006908850 0.007004672 0.013904677 11 8 -0.019572040 -0.003933412 -0.005849279 12 8 -0.001903147 -0.000482596 -0.003310156 13 1 0.007292628 0.009275101 0.001150450 14 8 0.009043628 -0.000698212 0.004144596 15 1 -0.011938090 -0.007453895 -0.001344979 16 6 0.028266570 0.019541462 0.017249514 17 8 -0.010754422 -0.016886348 -0.005491797 18 8 -0.006240996 -0.016287583 -0.010634507 19 6 -0.006947972 0.010787072 0.000513156 20 1 0.000086810 0.000147812 0.000555601 21 1 0.001912431 0.001999230 -0.000704670 22 1 -0.003100268 0.000012176 -0.002351610 23 6 -0.002822059 -0.001154265 -0.005661040 24 6 0.003344558 0.002470566 0.011219135 25 6 0.002162146 0.002267111 -0.002348391 26 6 -0.006033938 -0.001209838 -0.000791484 27 6 0.000613547 -0.003327270 -0.012618959 28 1 -0.003409925 0.005570633 0.008966793 29 1 -0.005950666 0.006619797 -0.000148830 30 1 0.010125747 0.007488850 0.003091984 31 1 0.008472016 -0.000380188 -0.002801731 32 1 0.000862148 -0.003023071 -0.013794116 33 8 -0.010228325 -0.003123048 0.012580819 34 8 0.007613768 -0.005233834 -0.000503939 35 8 -0.007471341 0.004904466 -0.002634248 36 1 0.009952139 -0.004081640 -0.001789943 37 8 -0.008033859 -0.004414671 0.002060817 38 1 0.007230841 -0.002776196 0.006330523 39 6 -0.010667247 0.016150755 -0.000331914 40 8 0.014564271 -0.024906464 0.003615214 41 8 0.002307884 -0.010408160 -0.005442450 42 6 0.008535238 0.003088397 -0.004317060 43 6 0.004014518 0.007394350 0.004924618 44 6 0.001463075 0.001444702 -0.001431328 45 6 -0.003572214 0.002698847 -0.001479394 46 6 0.004613804 0.000075294 -0.008979499 47 1 -0.006347306 -0.001571271 0.003014617 48 1 -0.004824354 0.005860090 -0.002482254 49 1 0.001163953 0.002390108 0.010975920 50 1 0.002365932 -0.001386580 0.009649354 51 1 0.010870818 0.004673162 -0.005981227 52 8 -0.015271317 -0.001900086 -0.010560529 53 8 -0.001168803 -0.016528952 0.009091440 54 8 -0.007605658 0.003866491 -0.009115793 55 1 0.009450170 0.001535607 0.011076410 56 8 -0.012004028 0.005339496 0.002766475 57 1 0.006022846 -0.010896656 -0.003579056 58 6 -0.026736799 0.032341108 -0.010421820 59 8 0.004262214 -0.021125007 0.004555767 60 8 0.007219846 -0.018817247 -0.001544216 61 6 0.010441638 0.007951363 0.005851044 62 1 -0.000974353 -0.000081127 0.000682270 63 1 0.003221272 -0.001210281 0.000281332 64 1 0.001230076 0.001862017 -0.004823964 65 6 -0.002115527 -0.003073662 0.006811018 66 6 0.009202122 -0.000010207 -0.002868515 67 6 0.008514099 0.002655871 -0.008252416 68 6 0.009813007 -0.000574633 -0.001483330 69 6 0.006815713 -0.003983593 0.006977069 70 1 0.000252456 0.001354315 -0.007307549 71 1 0.006084633 -0.011534208 0.009830463 72 1 0.002283241 0.003050288 -0.008105333 73 1 0.001519801 0.007222972 0.002729452 74 1 -0.006774369 -0.004316367 0.005750720 75 8 -0.002216528 -0.002346321 -0.012564231 76 8 -0.021175230 -0.000069491 -0.000057876 77 1 0.011228175 0.004567956 0.004704120 78 8 -0.008335457 0.003093062 -0.006666304 79 1 0.001789331 0.000162261 0.013594599 80 8 -0.005219328 0.001761958 -0.010568919 81 1 -0.009590032 0.000299497 0.010778242 82 6 0.021839471 -0.006530387 -0.003146441 83 8 -0.025875482 0.007594261 0.005482560 84 8 -0.008959101 0.001938191 0.000604620 85 6 0.009638377 -0.001219891 -0.000566584 86 1 -0.001185218 -0.000521101 0.000596633 87 1 0.001957987 -0.002513385 -0.002791050 88 1 -0.001062150 0.000685715 -0.000616465 89 6 -0.004099397 0.012758796 0.004429031 90 1 0.000206725 0.003604199 -0.002752901 91 1 -0.001084190 -0.000671307 -0.000345630 92 1 0.001527443 -0.002308079 0.000011974 93 19 0.001592832 -0.005270381 -0.002935888 ------------------------------------------------------------------- Cartesian Forces: Max 0.032341108 RMS 0.007891393 Leave Link 716 at Thu Oct 23 04:45:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036334488 RMS 0.005697076 Search for a local minimum. Step number 2 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56971D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.62D-02 DEPred=-7.32D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 5.0454D-01 1.1674D+00 Trust test= 7.67D-01 RLast= 3.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.31095035 RMS(Int)= 0.01273890 Iteration 2 RMS(Cart)= 0.06884378 RMS(Int)= 0.00100601 Iteration 3 RMS(Cart)= 0.00188199 RMS(Int)= 0.00079739 Iteration 4 RMS(Cart)= 0.00000377 RMS(Int)= 0.00079739 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079739 ITry= 1 IFail=0 DXMaxC= 2.12D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52510 -0.00104 -0.01485 0.00000 -0.01521 2.50989 R2 2.59765 -0.00879 -0.01227 0.00000 -0.01236 2.58529 R3 2.82989 0.00178 -0.00354 0.00000 -0.00354 2.82635 R4 2.92613 -0.00617 -0.01743 0.00000 -0.01718 2.90895 R5 2.09747 -0.01163 -0.03861 0.00000 -0.03861 2.05886 R6 2.71916 0.00265 0.05683 0.00000 0.05706 2.77622 R7 2.68184 -0.00303 0.04149 0.00000 0.04149 2.72333 R8 2.94807 -0.00366 -0.00136 0.00000 -0.00116 2.94691 R9 2.09253 -0.00831 -0.03066 0.00000 -0.03066 2.06186 R10 2.66058 0.00725 0.02293 0.00000 0.02293 2.68352 R11 2.84169 0.00321 0.00222 0.00000 0.00193 2.84362 R12 2.09770 -0.00796 -0.02941 0.00000 -0.02941 2.06829 R13 2.67956 0.00873 0.02655 0.00000 0.02655 2.70611 R14 2.06274 -0.00518 -0.01758 0.00000 -0.01758 2.04515 R15 2.71602 0.00133 0.02397 0.00000 0.02397 2.73999 R16 1.81245 0.01163 0.03180 0.00000 0.03180 1.84424 R17 1.80878 0.01382 0.03697 0.00000 0.03697 1.84575 R18 2.59341 -0.00471 0.01474 0.00000 0.01474 2.60815 R19 2.29580 -0.00182 0.00857 0.00000 0.00857 2.30437 R20 2.68515 0.01397 0.04351 0.00000 0.04351 2.72866 R21 2.07619 -0.00057 -0.01722 0.00000 -0.01722 2.05897 R22 2.06774 -0.00246 -0.00714 0.00000 -0.00714 2.06060 R23 2.06565 -0.00138 -0.00272 0.00000 -0.00272 2.06293 R24 2.93822 -0.01098 0.00586 0.00000 0.00592 2.94414 R25 2.09837 -0.00953 -0.03508 0.00000 -0.03508 2.06329 R26 2.70893 -0.00144 0.02223 0.00000 0.02214 2.73107 R27 2.89883 -0.00635 -0.01066 0.00000 -0.01066 2.88818 R28 2.92140 -0.00592 -0.02551 0.00000 -0.02551 2.89589 R29 2.10655 -0.01392 -0.06168 0.00000 -0.06168 2.04487 R30 2.68145 -0.00027 0.01548 0.00000 0.01535 2.69680 R31 2.63930 0.00304 0.03589 0.00000 0.03589 2.67519 R32 2.96738 -0.00049 0.00736 0.00000 0.00743 2.97481 R33 2.10086 -0.00716 -0.02629 0.00000 -0.02629 2.07456 R34 2.65795 0.00451 0.01252 0.00000 0.01252 2.67047 R35 2.96618 -0.00218 -0.00356 0.00000 -0.00349 2.96269 R36 2.09421 -0.00930 -0.03379 0.00000 -0.03379 2.06043 R37 2.66190 0.01067 0.03370 0.00000 0.03370 2.69560 R38 2.09101 -0.00839 -0.03001 0.00000 -0.03001 2.06100 R39 2.70251 -0.00050 0.00318 0.00000 0.00318 2.70569 R40 1.82749 0.01060 0.02864 0.00000 0.02864 1.85613 R41 1.81377 0.00817 0.02275 0.00000 0.02275 1.83653 R42 2.59021 0.00009 -0.00787 0.00000 -0.00787 2.58234 R43 2.28031 -0.00139 -0.00487 0.00000 -0.00487 2.27544 R44 2.68738 0.01329 0.03353 0.00000 0.03353 2.72091 R45 2.92069 -0.00780 -0.04840 0.00000 -0.04860 2.87209 R46 2.10564 -0.00685 -0.02448 0.00000 -0.02448 2.08116 R47 2.69236 -0.00072 0.00237 0.00000 0.00216 2.69453 R48 2.87909 -0.00306 -0.02967 0.00000 -0.02967 2.84942 R49 2.93847 -0.00582 -0.02724 0.00000 -0.02695 2.91152 R50 2.09295 -0.01316 -0.04414 0.00000 -0.04414 2.04881 R51 2.70908 0.00719 0.04994 0.00000 0.05004 2.75911 R52 2.66567 -0.00092 0.02139 0.00000 0.02139 2.68705 R53 2.96667 -0.00093 0.00033 0.00000 0.00049 2.96716 R54 2.10117 -0.00668 -0.02499 0.00000 -0.02499 2.07618 R55 2.66407 0.00197 0.00882 0.00000 0.00882 2.67289 R56 2.93406 -0.00943 -0.02362 0.00000 -0.02380 2.91026 R57 2.10135 -0.00901 -0.03372 0.00000 -0.03372 2.06763 R58 2.68181 0.00777 0.02201 0.00000 0.02201 2.70381 R59 2.08981 -0.00947 -0.03606 0.00000 -0.03606 2.05374 R60 2.69248 0.00341 0.00129 0.00000 0.00129 2.69377 R61 1.81516 0.01453 0.04025 0.00000 0.04025 1.85541 R62 1.81024 0.01267 0.03479 0.00000 0.03479 1.84502 R63 2.59894 -0.00310 0.02324 0.00000 0.02324 2.62218 R64 2.29656 -0.00715 0.00560 0.00000 0.00560 2.30215 R65 6.28804 -0.00278 -0.01866 0.00000 -0.01866 6.26938 R66 2.68708 0.01453 0.04992 0.00000 0.04992 2.73700 R67 2.06823 -0.00104 -0.00396 0.00000 -0.00396 2.06426 R68 2.06619 -0.00083 -0.00139 0.00000 -0.00139 2.06480 R69 2.07296 -0.00514 -0.02227 0.00000 -0.02227 2.05069 R70 2.92381 -0.00914 -0.03786 0.00000 -0.03782 2.88599 R71 2.10272 -0.00738 -0.02753 0.00000 -0.02753 2.07519 R72 2.69806 -0.00027 -0.00439 0.00000 -0.00440 2.69366 R73 2.89293 -0.00238 -0.01762 0.00000 -0.01762 2.87531 R74 2.93798 -0.00787 -0.03266 0.00000 -0.03271 2.90527 R75 2.09380 -0.00757 -0.02596 0.00000 -0.02596 2.06784 R76 2.67727 0.00527 0.02206 0.00000 0.02189 2.69917 R77 2.64995 0.00403 0.01396 0.00000 0.01396 2.66390 R78 2.91572 -0.00831 -0.03419 0.00000 -0.03420 2.88152 R79 2.09629 -0.01288 -0.05455 0.00000 -0.05455 2.04174 R80 2.66390 0.00943 0.02664 0.00000 0.02664 2.69054 R81 2.93748 -0.00169 -0.01640 0.00000 -0.01622 2.92126 R82 2.10087 -0.00828 -0.02900 0.00000 -0.02900 2.07187 R83 2.68209 0.01286 0.03594 0.00000 0.03594 2.71803 R84 2.09559 -0.00714 -0.02660 0.00000 -0.02660 2.06900 R85 1.80916 0.01298 0.03380 0.00000 0.03380 1.84296 R86 1.81388 0.01344 0.03605 0.00000 0.03605 1.84993 R87 1.81244 0.01428 0.03502 0.00000 0.03502 1.84746 R88 2.55508 -0.01244 -0.02655 0.00000 -0.02655 2.52854 R89 2.29671 -0.00132 -0.00007 0.00000 -0.00007 2.29664 R90 2.68654 0.01051 0.02711 0.00000 0.02711 2.71365 R91 2.06810 -0.00079 -0.00231 0.00000 -0.00231 2.06579 R92 2.06399 -0.00116 -0.00305 0.00000 -0.00305 2.06094 R93 2.06837 -0.00080 -0.00229 0.00000 -0.00229 2.06608 R94 2.07065 -0.00127 -0.01908 0.00000 -0.01908 2.05158 R95 2.07056 -0.00083 -0.00020 0.00000 -0.00020 2.07036 R96 2.06808 -0.00203 -0.00455 0.00000 -0.00455 2.06353 A1 2.18072 -0.00204 -0.00729 0.00000 -0.00779 2.17293 A2 2.20376 0.01054 0.01940 0.00000 0.01955 2.22332 A3 1.89735 -0.00849 -0.01288 0.00000 -0.01273 1.88462 A4 1.93606 -0.00192 -0.01252 0.00000 -0.01613 1.91993 A5 2.02298 -0.00503 -0.05202 0.00000 -0.05233 1.97065 A6 2.02668 -0.00458 -0.03857 0.00000 -0.03880 1.98788 A7 1.85456 0.00124 -0.01816 0.00000 -0.02084 1.83372 A8 1.93314 0.00443 -0.02073 0.00000 -0.02325 1.90989 A9 1.66976 0.00750 0.16306 0.00000 0.16396 1.83372 A10 1.92267 0.00167 0.01776 0.00000 0.01835 1.94102 A11 1.89947 -0.00173 -0.01132 0.00000 -0.01131 1.88816 A12 1.97855 -0.00393 -0.03185 0.00000 -0.03268 1.94587 A13 1.91137 -0.00316 -0.04014 0.00000 -0.04047 1.87090 A14 1.95623 0.00278 0.03255 0.00000 0.03288 1.98911 A15 1.78989 0.00424 0.03021 0.00000 0.03063 1.82052 A16 1.92994 0.00018 0.02594 0.00000 0.02598 1.95593 A17 1.89614 -0.00255 -0.01769 0.00000 -0.01783 1.87830 A18 1.92423 0.00013 -0.00560 0.00000 -0.00549 1.91874 A19 1.90376 -0.00009 -0.00015 0.00000 0.00012 1.90388 A20 1.87257 0.00149 -0.00878 0.00000 -0.00887 1.86370 A21 1.93732 0.00090 0.00702 0.00000 0.00688 1.94420 A22 2.09758 -0.00196 -0.01775 0.00000 -0.01842 2.07916 A23 2.12133 -0.00159 -0.00472 0.00000 -0.00441 2.11692 A24 2.06419 0.00355 0.02238 0.00000 0.02270 2.08688 A25 2.08426 0.00626 0.04691 0.00000 0.04719 2.13145 A26 2.10790 0.03633 -0.00830 0.00000 -0.00830 2.09960 A27 1.89940 0.00347 0.02441 0.00000 0.02441 1.92381 A28 1.87714 0.00509 0.03201 0.00000 0.03201 1.90915 A29 2.12562 -0.01199 -0.06815 0.00000 -0.06815 2.05747 A30 2.18309 -0.01666 -0.08432 0.00000 -0.08431 2.09878 A31 1.97325 0.02845 0.15237 0.00000 0.15236 2.12561 A32 2.11854 0.01142 0.04404 0.00000 0.04404 2.16258 A33 1.95151 -0.00103 -0.00920 0.00000 -0.00929 1.94222 A34 1.96157 0.00069 0.00331 0.00000 0.00310 1.96468 A35 1.81326 0.00522 0.04403 0.00000 0.04382 1.85708 A36 1.90663 -0.00039 -0.01041 0.00000 -0.01050 1.89613 A37 1.91399 -0.00212 -0.01078 0.00000 -0.01086 1.90312 A38 1.91475 -0.00231 -0.01520 0.00000 -0.01553 1.89922 A39 1.88337 0.00040 -0.03377 0.00000 -0.03214 1.85123 A40 1.94574 -0.00356 -0.00008 0.00000 -0.00103 1.94470 A41 2.03886 -0.00040 0.07403 0.00000 0.07354 2.11240 A42 1.86537 0.00348 0.01381 0.00000 0.01307 1.87844 A43 1.85475 -0.00072 -0.05582 0.00000 -0.05422 1.80053 A44 1.86669 0.00132 -0.00378 0.00000 -0.00653 1.86016 A45 1.85484 -0.00147 0.00420 0.00000 0.00356 1.85840 A46 1.96892 -0.00345 -0.07131 0.00000 -0.07106 1.89786 A47 2.09881 -0.00071 0.00077 0.00000 0.00176 2.10058 A48 1.94180 -0.00055 0.00966 0.00000 0.00821 1.95001 A49 1.75475 -0.00154 -0.01011 0.00000 -0.01053 1.74422 A50 1.83308 0.00770 0.07406 0.00000 0.07374 1.90682 A51 1.87752 -0.00055 0.02705 0.00000 0.02746 1.90498 A52 1.88913 -0.00155 -0.00946 0.00000 -0.00945 1.87967 A53 1.97522 0.00080 -0.00826 0.00000 -0.00815 1.96706 A54 1.92127 -0.00390 -0.01589 0.00000 -0.01606 1.90521 A55 1.88840 0.00317 -0.01411 0.00000 -0.01400 1.87440 A56 1.91195 0.00179 0.02003 0.00000 0.01995 1.93190 A57 1.95957 -0.00010 0.03238 0.00000 0.03297 1.99254 A58 1.91098 -0.00046 -0.03860 0.00000 -0.03818 1.87280 A59 1.96154 -0.00407 -0.00216 0.00000 -0.00305 1.95849 A60 1.88118 -0.00351 -0.02027 0.00000 -0.02009 1.86109 A61 1.95768 0.00517 -0.00205 0.00000 -0.00253 1.95515 A62 1.78245 0.00307 0.02674 0.00000 0.02681 1.80926 A63 1.86008 -0.01042 0.08278 0.00000 0.08280 1.94288 A64 1.97303 0.00784 -0.00618 0.00000 -0.00466 1.96836 A65 1.91837 0.00174 -0.02566 0.00000 -0.02650 1.89188 A66 1.82527 0.00167 -0.05296 0.00000 -0.05236 1.77292 A67 1.94965 -0.00046 -0.00099 0.00000 -0.00221 1.94743 A68 1.93486 -0.00077 0.00570 0.00000 0.00477 1.93963 A69 2.00483 0.00434 0.05330 0.00000 0.05480 2.05963 A70 2.18657 0.02738 0.07211 0.00000 0.07211 2.25868 A71 1.85335 0.00271 0.01963 0.00000 0.01963 1.87298 A72 1.89972 0.00210 0.01879 0.00000 0.01879 1.91851 A73 2.02670 -0.01420 0.03987 0.00000 0.03920 2.06590 A74 2.16987 -0.00636 -0.06253 0.00000 -0.06313 2.10674 A75 2.08658 0.02055 0.02287 0.00000 0.02214 2.10872 A76 2.01604 -0.00664 -0.13094 0.00000 -0.13094 1.88510 A77 1.90614 0.00113 0.00591 0.00000 0.00660 1.91274 A78 1.91831 -0.00378 -0.01402 0.00000 -0.01493 1.90338 A79 1.98678 -0.00268 -0.03908 0.00000 -0.03966 1.94712 A80 1.90326 0.00341 0.02514 0.00000 0.02487 1.92813 A81 1.88059 0.00204 0.03009 0.00000 0.03018 1.91076 A82 1.86685 0.00023 -0.00413 0.00000 -0.00555 1.86131 A83 1.90698 0.00158 0.00217 0.00000 -0.00141 1.90557 A84 1.99273 -0.00670 -0.05205 0.00000 -0.05190 1.94082 A85 1.97059 -0.00427 -0.03617 0.00000 -0.03653 1.93406 A86 1.91420 -0.00154 -0.00953 0.00000 -0.00970 1.90450 A87 1.96250 -0.00670 -0.05577 0.00000 -0.05846 1.90404 A88 1.71112 0.01839 0.16207 0.00000 0.16309 1.87421 A89 1.94152 0.00228 0.01853 0.00000 0.01883 1.96035 A90 1.86802 -0.00212 -0.01285 0.00000 -0.01294 1.85508 A91 1.96826 -0.00391 -0.02847 0.00000 -0.02954 1.93872 A92 1.90997 -0.00543 -0.04008 0.00000 -0.04029 1.86968 A93 1.86036 0.00608 0.04250 0.00000 0.04294 1.90330 A94 1.91574 0.00296 0.01936 0.00000 0.01969 1.93542 A95 1.95258 -0.00094 -0.00044 0.00000 -0.00049 1.95209 A96 1.91044 0.00012 -0.00288 0.00000 -0.00270 1.90774 A97 1.94503 0.00000 -0.01060 0.00000 -0.01075 1.93428 A98 1.87835 0.00004 0.00375 0.00000 0.00374 1.88209 A99 1.87422 -0.00084 -0.00011 0.00000 -0.00015 1.87407 A100 1.90125 0.00169 0.01123 0.00000 0.01120 1.91245 A101 1.84858 -0.00334 -0.02045 0.00000 -0.02030 1.82828 A102 1.90657 -0.00464 0.00242 0.00000 0.00196 1.90853 A103 1.97748 0.00482 0.00992 0.00000 0.00943 1.98691 A104 1.83487 0.00295 -0.00506 0.00000 -0.00517 1.82970 A105 1.94150 -0.00212 -0.01041 0.00000 -0.01047 1.93104 A106 1.94696 0.00187 0.02079 0.00000 0.02087 1.96783 A107 2.03589 0.00392 0.02776 0.00000 0.02800 2.06389 A108 2.01915 -0.00112 -0.04873 0.00000 -0.04873 1.97042 A109 1.87853 -0.00141 0.00346 0.00000 0.00346 1.88199 A110 1.87502 0.00487 0.02940 0.00000 0.02940 1.90441 A111 2.15389 -0.01925 -0.08859 0.00000 -0.08877 2.06512 A112 2.17880 -0.01182 -0.08214 0.00000 -0.08233 2.09646 A113 1.64384 -0.01773 -0.08255 0.00000 -0.08512 1.55873 A114 1.95047 0.03105 0.17070 0.00000 0.17056 2.12104 A115 1.47369 0.01361 0.05709 0.00000 0.05193 1.52562 A116 1.57779 0.00575 0.02657 0.00000 0.01821 1.59600 A117 2.15093 0.00784 0.05166 0.00000 0.05166 2.20259 A118 1.96757 -0.00200 -0.00721 0.00000 -0.00727 1.96030 A119 1.81182 0.00498 0.03788 0.00000 0.03761 1.84943 A120 1.94364 0.00155 0.01310 0.00000 0.01287 1.95651 A121 1.91622 -0.00186 -0.01480 0.00000 -0.01486 1.90136 A122 1.91151 -0.00131 -0.01275 0.00000 -0.01279 1.89872 A123 1.91044 -0.00115 -0.01452 0.00000 -0.01498 1.89546 A124 1.89138 0.00143 0.00594 0.00000 0.00592 1.89729 A125 1.95031 -0.00118 -0.00744 0.00000 -0.00754 1.94276 A126 1.96629 -0.00316 -0.01635 0.00000 -0.01618 1.95011 A127 1.90938 0.00019 0.00350 0.00000 0.00353 1.91290 A128 1.87733 0.00042 0.00379 0.00000 0.00374 1.88107 A129 1.86737 0.00240 0.01134 0.00000 0.01118 1.87855 A130 1.94939 0.00004 -0.00691 0.00000 -0.00745 1.94194 A131 1.97774 -0.00355 -0.02195 0.00000 -0.02138 1.95636 A132 1.87841 -0.00836 -0.04449 0.00000 -0.04428 1.83413 A133 1.77834 0.00169 0.01010 0.00000 0.00946 1.78780 A134 1.97550 -0.00019 -0.00353 0.00000 -0.00568 1.96982 A135 1.90519 0.01130 0.07310 0.00000 0.07273 1.97792 A136 1.89674 0.00425 0.02056 0.00000 0.02044 1.91718 A137 1.88784 0.00035 -0.00156 0.00000 -0.00125 1.88659 A138 1.96959 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-3.01218 D238 -0.97599 0.00011 0.00414 0.00000 0.00399 -0.97200 D239 1.10883 0.00027 0.00607 0.00000 0.00600 1.11482 D240 1.21397 -0.00121 -0.02991 0.00000 -0.02980 1.18416 D241 -3.03434 -0.00275 -0.02431 0.00000 -0.02450 -3.05884 D242 -0.94952 -0.00259 -0.02238 0.00000 -0.02249 -0.97202 D243 -1.48131 -0.00006 0.00681 0.00000 0.00685 -1.47445 D244 2.69333 -0.00039 0.01314 0.00000 0.01336 2.70670 D245 0.63340 -0.00211 -0.00414 0.00000 -0.00441 0.62899 D246 3.13890 0.00004 0.00084 0.00000 0.00096 3.13986 D247 0.04597 -0.00016 -0.00264 0.00000 -0.00275 0.04321 D248 1.05819 -0.00201 -0.01277 0.00000 -0.01260 1.04560 D249 3.12781 -0.00005 -0.00010 0.00000 -0.00012 3.12769 D250 -1.08578 0.00212 0.01339 0.00000 0.01324 -1.07254 Item Value Threshold Converged? Maximum Force 0.036334 0.000450 NO RMS Force 0.005697 0.000300 NO Maximum Displacement 2.124519 0.001800 NO RMS Displacement 0.369851 0.001200 NO Predicted change in Energy=-3.577610D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:45:03 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.447665 0.015964 3.118332 2 6 0 -3.779162 -1.117691 0.933772 3 6 0 -5.258925 -0.722863 1.088728 4 6 0 -5.700840 -0.765923 2.583620 5 6 0 -4.722591 -0.059717 3.482875 6 1 0 -5.864605 -1.454769 0.552124 7 1 0 -6.674543 -0.271319 2.655615 8 1 0 -5.064737 0.357766 4.420907 9 1 0 -3.671475 -2.198853 1.014451 10 8 0 -2.926436 -0.568671 1.996657 11 8 0 -3.180458 -0.666844 -0.297134 12 8 0 -5.539523 0.508523 0.439486 13 1 0 -4.947890 1.208853 0.774075 14 8 0 -5.770109 -2.123704 3.033381 15 1 0 -6.648270 -2.492506 2.817013 16 6 0 -2.322710 0.647450 3.875062 17 8 0 -2.425590 1.988502 4.184698 18 8 0 -1.327697 -0.001110 4.151289 19 6 0 -3.577661 2.801140 3.872729 20 1 0 -3.715874 2.894498 2.796011 21 1 0 -4.496788 2.409313 4.309417 22 1 0 -3.381137 3.789064 4.293551 23 6 0 -3.132117 -0.293358 -2.752802 24 6 0 -0.980663 -1.219048 -1.993458 25 6 0 -1.586633 -2.593839 -2.295327 26 6 0 -3.118933 -2.573085 -1.935127 27 6 0 -3.673487 -1.152511 -1.571254 28 1 0 -3.434405 -0.810381 -3.665729 29 1 0 -1.077073 -3.329939 -1.659956 30 1 0 -3.664428 -2.903984 -2.819300 31 1 0 -4.763713 -1.151810 -1.541345 32 1 0 -1.085590 -1.064700 -0.927578 33 8 0 -1.688251 -0.231663 -2.742430 34 8 0 0.411319 -1.003966 -2.135566 35 8 0 -1.477854 -2.950481 -3.658402 36 1 0 -0.528562 -3.125607 -3.839878 37 8 0 -3.454173 -3.547016 -0.948298 38 1 0 -2.983856 -3.354559 -0.119896 39 6 0 -3.627998 1.134218 -2.980850 40 8 0 -3.256513 2.100795 -2.089172 41 8 0 -4.273582 1.412074 -3.958554 42 6 0 1.963390 0.425000 -3.144197 43 6 0 2.863516 -0.745788 -1.155510 44 6 0 3.315134 -1.792979 -2.191475 45 6 0 2.273242 -1.970983 -3.352579 46 6 0 1.193876 -0.872774 -3.327375 47 1 0 2.800538 0.461961 -3.858821 48 1 0 3.370657 -2.751225 -1.656914 49 1 0 2.790295 -1.910663 -4.314955 50 1 0 0.603588 -0.842681 -4.239393 51 1 0 2.031946 -1.144365 -0.585353 52 8 0 2.447577 0.494040 -1.804817 53 8 0 3.925447 -0.424138 -0.266287 54 8 0 4.570631 -1.451339 -2.746117 55 1 0 5.217445 -1.388759 -2.010094 56 8 0 1.603505 -3.230884 -3.246361 57 1 0 2.228493 -3.945432 -3.474522 58 6 0 1.076930 1.628016 -3.345557 59 8 0 1.515529 2.855830 -2.870657 60 8 0 -0.010985 1.503215 -3.879405 61 6 0 2.840140 3.154438 -2.366686 62 1 0 3.627490 2.717862 -2.985341 63 1 0 2.932595 4.242893 -2.390932 64 1 0 2.972970 2.818460 -1.343414 65 6 0 4.969118 -0.612770 1.851599 66 6 0 4.305612 1.665356 2.355335 67 6 0 2.949829 1.438025 1.667023 68 6 0 2.564112 -0.034481 1.756833 69 6 0 3.679650 -0.855204 1.070037 70 1 0 4.831236 -0.974096 2.879387 71 1 0 3.049357 1.719306 0.628595 72 1 0 2.525078 -0.330672 2.811731 73 1 0 3.429166 -1.920892 1.087306 74 1 0 4.720686 2.645249 2.100551 75 8 0 5.309581 0.771232 1.872904 76 8 0 4.046069 1.522024 3.733480 77 1 0 4.822422 1.843848 4.228274 78 8 0 1.943624 2.312544 2.166926 79 1 0 1.814807 2.154422 3.124386 80 8 0 1.282623 -0.285909 1.154067 81 1 0 0.574139 -0.100835 1.801806 82 6 0 6.144313 -1.367269 1.247646 83 8 0 7.260482 -1.083377 1.928772 84 8 0 6.062174 -2.146623 0.318732 85 6 0 8.453338 -1.733909 1.464006 86 1 0 8.663913 -1.461790 0.426402 87 1 0 9.256001 -1.382967 2.113612 88 1 0 8.356756 -2.820387 1.538755 89 6 0 -3.449841 3.382578 -2.715912 90 1 0 -3.282472 4.142910 -1.959264 91 1 0 -2.735071 3.512256 -3.536035 92 1 0 -4.463818 3.483227 -3.108501 93 19 0 -0.241739 1.108209 -0.345977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0686432 0.0385969 0.0317228 Leave Link 202 at Thu Oct 23 04:45:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9221.1825126407 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:45:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 840 841 847 848 849 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:45:06 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:45:06 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.024501 -0.013560 -0.010795 Rot= 0.999999 -0.000378 -0.001175 -0.000105 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.76827250574 Leave Link 401 at Thu Oct 23 04:45:25 2014, MaxMem= 1048576000 cpu: 154.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.60326887461 DIIS: error= 8.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.60326887461 IErMin= 1 ErrMin= 8.81D-03 ErrMax= 8.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 2.09D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.889 Goal= None Shift= 0.000 GapD= 0.889 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.75D-04 MaxDP=5.15D-02 OVMax= 7.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.74D-04 CP: 9.96D-01 E= -3495.96660145789 Delta-E= -0.363332583283 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.96660145789 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 2.09D-01 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.101D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.985D-02 0.990D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=3.49D-02 DE=-3.63D-01 OVMax= 2.91D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 9.95D-01 1.02D+00 E= -3495.95793394179 Delta-E= 0.008667516100 Rises=F Damp=F DIIS: error= 4.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.96660145789 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 1.07D-02 IDIUse=3 WtCom= 1.32D-01 WtEn= 8.68D-01 Coeff-Com: -0.432D-01 0.639D+00 0.404D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.572D-02 0.644D+00 0.362D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=2.26D-02 DE= 8.67D-03 OVMax= 2.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.24D-05 CP: 9.95D-01 1.05D+00 4.94D-01 E= -3495.97672405121 Delta-E= -0.018790109416 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.97672405121 IErMin= 4 ErrMin= 5.71D-04 ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: -0.221D-01 0.259D+00 0.162D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.257D+00 0.161D+00 0.604D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=3.75D-03 DE=-1.88D-02 OVMax= 4.34D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 9.95D-01 1.06D+00 4.77D-01 7.07D-01 E= -3495.97686271924 Delta-E= -0.000138668032 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.97686271924 IErMin= 5 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: -0.774D-02 0.732D-01 0.446D-01 0.425D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.366D+00 0.634D+00 Coeff: -0.771D-02 0.729D-01 0.444D-01 0.425D+00 0.466D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.05D-03 DE=-1.39D-04 OVMax= 2.27D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.41D-06 CP: 9.95D-01 1.06D+00 4.75D-01 8.09D-01 6.02D-01 E= -3495.97701592139 Delta-E= -0.000153202145 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.97701592139 IErMin= 6 ErrMin= 5.62D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 2.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.768D-02 0.496D-02 0.133D+00 0.215D+00 0.641D+00 Coeff: -0.137D-02 0.768D-02 0.496D-02 0.133D+00 0.215D+00 0.641D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=2.51D-04 DE=-1.53D-04 OVMax= 4.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 9.95D-01 1.06D+00 4.80D-01 8.27D-01 6.37D-01 CP: 7.59D-01 E= -3495.97702035087 Delta-E= -0.000004429488 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.97702035087 IErMin= 7 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 6.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-04-0.393D-02-0.209D-02 0.303D-01 0.740D-01 0.375D+00 Coeff-Com: 0.527D+00 Coeff: 0.586D-04-0.393D-02-0.209D-02 0.303D-01 0.740D-01 0.375D+00 Coeff: 0.527D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.90D-04 DE=-4.43D-06 OVMax= 3.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 9.95D-01 1.06D+00 4.80D-01 8.28D-01 6.48D-01 CP: 8.11D-01 6.35D-01 E= -3495.97702131433 Delta-E= -0.000000963459 Rises=F Damp=F DIIS: error= 9.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.97702131433 IErMin= 8 ErrMin= 9.36D-06 ErrMax= 9.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.365D-02-0.207D-02 0.216D-02 0.196D-01 0.159D+00 Coeff-Com: 0.330D+00 0.495D+00 Coeff: 0.219D-03-0.365D-02-0.207D-02 0.216D-02 0.196D-01 0.159D+00 Coeff: 0.330D+00 0.495D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=6.38D-05 DE=-9.63D-07 OVMax= 1.32D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 9.95D-01 1.06D+00 4.80D-01 8.29D-01 6.50D-01 CP: 8.21D-01 7.08D-01 6.70D-01 E= -3495.97702147081 Delta-E= -0.000000156477 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.97702147081 IErMin= 9 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.146D-02-0.852D-03-0.318D-02-0.219D-04 0.348D-01 Coeff-Com: 0.112D+00 0.299D+00 0.560D+00 Coeff: 0.110D-03-0.146D-02-0.852D-03-0.318D-02-0.219D-04 0.348D-01 Coeff: 0.112D+00 0.299D+00 0.560D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.59D-05 DE=-1.56D-07 OVMax= 4.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 9.95D-01 1.06D+00 4.80D-01 8.29D-01 6.51D-01 CP: 8.29D-01 7.16D-01 7.53D-01 7.65D-01 E= -3495.97702149119 Delta-E= -0.000000020376 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.97702149119 IErMin=10 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04-0.246D-03-0.157D-03-0.220D-02-0.329D-02-0.599D-02 Coeff-Com: 0.102D-01 0.887D-01 0.322D+00 0.591D+00 Coeff: 0.291D-04-0.246D-03-0.157D-03-0.220D-02-0.329D-02-0.599D-02 Coeff: 0.102D-01 0.887D-01 0.322D+00 0.591D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.97D-08 MaxDP=8.62D-06 DE=-2.04D-08 OVMax= 1.78D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 9.95D-01 1.06D+00 4.80D-01 8.30D-01 6.52D-01 CP: 8.30D-01 7.24D-01 7.78D-01 8.32D-01 7.62D-01 E= -3495.97702149380 Delta-E= -0.000000002614 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.97702149380 IErMin=11 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05 0.647D-04 0.296D-04-0.878D-03-0.197D-02-0.841D-02 Coeff-Com: -0.927D-02 0.115D-01 0.113D+00 0.343D+00 0.552D+00 Coeff: 0.182D-05 0.647D-04 0.296D-04-0.878D-03-0.197D-02-0.841D-02 Coeff: -0.927D-02 0.115D-01 0.113D+00 0.343D+00 0.552D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=3.27D-06 DE=-2.61D-09 OVMax= 7.50D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 9.95D-01 1.06D+00 4.80D-01 8.30D-01 6.52D-01 CP: 8.30D-01 7.26D-01 7.82D-01 8.56D-01 8.16D-01 CP: 6.57D-01 E= -3495.97702149418 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.97702149418 IErMin=12 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-11 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-05 0.723D-04 0.391D-04-0.227D-03-0.723D-03-0.424D-02 Coeff-Com: -0.704D-02-0.526D-02 0.244D-01 0.127D+00 0.336D+00 0.530D+00 Coeff: -0.278D-05 0.723D-04 0.391D-04-0.227D-03-0.723D-03-0.424D-02 Coeff: -0.704D-02-0.526D-02 0.244D-01 0.127D+00 0.336D+00 0.530D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.48D-06 DE=-3.80D-10 OVMax= 3.16D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 9.95D-01 1.06D+00 4.80D-01 8.30D-01 6.52D-01 CP: 8.30D-01 7.26D-01 7.86D-01 8.60D-01 8.28D-01 CP: 7.29D-01 6.79D-01 E= -3495.97702149468 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.97702149468 IErMin=13 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-12 BMatP= 8.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-05 0.326D-04 0.184D-04-0.176D-04-0.152D-03-0.130D-02 Coeff-Com: -0.280D-02-0.461D-02-0.177D-02 0.252D-01 0.120D+00 0.312D+00 Coeff-Com: 0.553D+00 Coeff: -0.178D-05 0.326D-04 0.184D-04-0.176D-04-0.152D-03-0.130D-02 Coeff: -0.280D-02-0.461D-02-0.177D-02 0.252D-01 0.120D+00 0.312D+00 Coeff: 0.553D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=4.05D-07 DE=-4.98D-10 OVMax= 8.87D-07 SCF Done: E(RB3LYP) = -3495.97702149 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0076 KE= 3.469574564747D+03 PE=-2.661094384903D+04 EE= 1.042420975015D+04 Leave Link 502 at Thu Oct 23 04:51:46 2014, MaxMem= 1048576000 cpu: 3031.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:51:46 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:51:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:53:13 2014, MaxMem= 1048576000 cpu: 692.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.07679967D-01 1.02096787D+00 1.93908444D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001208859 -0.001712449 -0.005355197 2 6 0.004490205 0.000240251 0.006357365 3 6 0.000477466 0.007821019 0.000258090 4 6 0.001858865 -0.005591900 0.000810460 5 6 -0.009885121 0.000769046 -0.006412831 6 1 -0.000038594 -0.002353670 -0.000676152 7 1 -0.001832644 0.000456376 -0.002066480 8 1 -0.000062859 -0.000594395 0.000359706 9 1 -0.003016942 0.001205927 0.004758914 10 8 0.001465999 -0.001114138 -0.032687980 11 8 0.003524882 0.006172809 0.013235739 12 8 0.000614500 0.004041445 0.005139091 13 1 -0.002213500 -0.005438506 -0.000846008 14 8 -0.004811118 -0.002184407 -0.001573985 15 1 0.004684826 0.002852455 -0.000030658 16 6 0.006275829 0.008642517 0.007263350 17 8 0.006651398 -0.019255234 0.002165455 18 8 -0.009960289 0.020068380 -0.004944933 19 6 -0.001026757 -0.001638538 0.001297152 20 1 0.000643286 -0.000214853 -0.004213040 21 1 0.001717828 0.000252302 0.001620779 22 1 0.003792019 -0.001981086 0.000465718 23 6 0.008450099 0.000280027 0.012941296 24 6 -0.006109818 -0.002915157 -0.019022393 25 6 0.002454983 -0.002313060 -0.003047164 26 6 -0.001955960 -0.004440965 0.016013824 27 6 0.010023313 -0.006128602 -0.005312322 28 1 -0.002099435 -0.001445539 -0.000364433 29 1 -0.001962905 -0.001977081 0.001744802 30 1 0.001926663 0.000104225 -0.003215569 31 1 -0.001255615 -0.000999128 -0.004729771 32 1 -0.006340608 -0.002034846 0.007687675 33 8 0.003635468 0.006956541 0.014081742 34 8 -0.015079233 -0.005312420 0.001207313 35 8 0.008065480 0.001657052 -0.001691851 36 1 -0.005012207 -0.001125476 0.002483448 37 8 -0.000839454 0.001786568 0.001065053 38 1 0.003294698 -0.002429501 -0.005964331 39 6 -0.002086571 0.004506714 0.006697735 40 8 0.005416155 -0.013869232 -0.007910672 41 8 -0.004434929 -0.009721053 -0.008372695 42 6 0.011143323 -0.001204073 0.004194166 43 6 0.005200833 0.000683129 -0.012335144 44 6 0.003764030 0.002576662 -0.000627180 45 6 -0.004980403 -0.009248769 0.007616869 46 6 0.005207003 -0.006630123 -0.001821567 47 1 0.000684342 -0.000185126 0.000053498 48 1 0.000131914 -0.001511582 0.000356266 49 1 0.004578277 0.002664395 0.000278318 50 1 -0.004681568 -0.002910009 -0.000072701 51 1 -0.000857701 0.001258619 -0.002993596 52 8 0.009131807 -0.004169759 0.019087641 53 8 -0.013771040 0.001202255 -0.012057444 54 8 0.002223354 0.001365439 -0.000143753 55 1 -0.007082491 -0.000953982 -0.003305842 56 8 -0.002607597 -0.001038360 -0.002588057 57 1 -0.003082941 0.004911632 0.000946822 58 6 -0.005686748 0.018005535 -0.003606647 59 8 -0.015957724 -0.014914462 -0.005755910 60 8 0.020081078 0.019047883 0.008375508 61 6 0.002827323 0.000848055 -0.004562489 62 1 -0.001143626 -0.001449825 -0.001426615 63 1 -0.003421237 -0.000711411 -0.003298102 64 1 -0.002272501 -0.002932567 0.002454478 65 6 -0.005256390 0.003419856 0.002976657 66 6 0.003111104 -0.007278394 -0.000282604 67 6 -0.002645669 0.008269185 0.005526430 68 6 0.004007118 -0.001106646 0.003242281 69 6 -0.004707048 0.002217499 0.001918927 70 1 -0.000105371 -0.001257958 0.001347547 71 1 0.001971939 -0.000842479 -0.007795997 72 1 -0.000723415 -0.001682678 -0.000111431 73 1 0.000292600 -0.001797854 0.000749069 74 1 -0.002369984 0.001782377 0.002921996 75 8 -0.003002342 0.005711058 0.000470598 76 8 0.006562186 0.001687209 0.000291173 77 1 -0.003287412 -0.002175534 -0.001131902 78 8 -0.007594971 -0.003037292 0.002643853 79 1 0.006302589 0.000720851 -0.004415512 80 8 -0.007216271 -0.000008097 0.006675665 81 1 0.010357581 -0.004851098 0.006764714 82 6 0.004801397 -0.002203053 0.000361864 83 8 -0.003872118 -0.001342107 -0.003943526 84 8 0.002557046 0.001563590 0.002869158 85 6 0.007065893 -0.002411979 -0.000713239 86 1 -0.001077069 0.000150601 0.000129390 87 1 -0.001136525 0.000398779 0.000123143 88 1 -0.001031796 0.000371885 -0.000138231 89 6 -0.002514305 0.017859620 0.001890228 90 1 0.002841665 0.000148083 0.005495826 91 1 -0.000799955 -0.001724871 0.001254152 92 1 0.001752690 -0.000788383 0.001629594 93 19 -0.004359135 0.012481856 -0.008734581 ------------------------------------------------------------------- Cartesian Forces: Max 0.032687980 RMS 0.006130132 Leave Link 716 at Thu Oct 23 04:53:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.091441095 RMS 0.009482210 Search for a local minimum. Step number 3 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94822D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54639. Iteration 1 RMS(Cart)= 0.18917682 RMS(Int)= 0.00430824 Iteration 2 RMS(Cart)= 0.01674689 RMS(Int)= 0.00013718 Iteration 3 RMS(Cart)= 0.00011952 RMS(Int)= 0.00013238 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013238 ITry= 1 IFail=0 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50989 0.01239 0.00831 0.00000 0.00837 2.51826 R2 2.58529 -0.00045 0.00675 0.00000 0.00677 2.59206 R3 2.82635 0.01043 0.00193 0.00000 0.00193 2.82828 R4 2.90895 -0.00155 0.00939 0.00000 0.00934 2.91829 R5 2.05886 -0.00114 0.02110 0.00000 0.02110 2.07996 R6 2.77622 -0.02711 -0.03118 0.00000 -0.03122 2.74500 R7 2.72333 -0.02594 -0.02267 0.00000 -0.02267 2.70066 R8 2.94691 -0.00809 0.00063 0.00000 0.00060 2.94751 R9 2.06186 0.00193 0.01675 0.00000 0.01675 2.07862 R10 2.68352 -0.00286 -0.01253 0.00000 -0.01253 2.67099 R11 2.84362 0.00064 -0.00105 0.00000 -0.00100 2.84261 R12 2.06829 0.00170 0.01607 0.00000 0.01607 2.08436 R13 2.70611 -0.00113 -0.01451 0.00000 -0.01451 2.69160 R14 2.04515 0.00010 0.00961 0.00000 0.00961 2.05476 R15 2.73999 -0.00817 -0.01310 0.00000 -0.01310 2.72690 R16 1.84424 -0.00553 -0.01737 0.00000 -0.01737 1.82687 R17 1.84575 -0.00528 -0.02020 0.00000 -0.02020 1.82555 R18 2.60815 -0.02276 -0.00805 0.00000 -0.00805 2.60010 R19 2.30437 -0.01992 -0.00468 0.00000 -0.00468 2.29968 R20 2.72866 -0.00593 -0.02377 0.00000 -0.02377 2.70488 R21 2.05897 0.00406 0.00941 0.00000 0.00941 2.06838 R22 2.06060 -0.00089 0.00390 0.00000 0.00390 2.06450 R23 2.06293 -0.00093 0.00149 0.00000 0.00149 2.06441 R24 2.94414 -0.01788 -0.00324 0.00000 -0.00325 2.94089 R25 2.06329 0.00157 0.01917 0.00000 0.01917 2.08245 R26 2.73107 -0.01324 -0.01210 0.00000 -0.01208 2.71899 R27 2.88818 -0.00351 0.00582 0.00000 0.00582 2.89400 R28 2.89589 -0.00057 0.01394 0.00000 0.01394 2.90984 R29 2.04487 0.00790 0.03370 0.00000 0.03370 2.07857 R30 2.69680 -0.01065 -0.00839 0.00000 -0.00836 2.68844 R31 2.67519 -0.01565 -0.01961 0.00000 -0.01961 2.65558 R32 2.97481 -0.00783 -0.00406 0.00000 -0.00407 2.97074 R33 2.07456 0.00143 0.01437 0.00000 0.01437 2.08893 R34 2.67047 -0.00066 -0.00684 0.00000 -0.00684 2.66363 R35 2.96269 -0.00029 0.00191 0.00000 0.00189 2.96459 R36 2.06043 0.00161 0.01846 0.00000 0.01846 2.07889 R37 2.69560 -0.00353 -0.01841 0.00000 -0.01841 2.67719 R38 2.06100 0.00113 0.01640 0.00000 0.01640 2.07740 R39 2.70569 -0.00022 -0.00174 0.00000 -0.00174 2.70395 R40 1.85613 -0.00510 -0.01565 0.00000 -0.01565 1.84048 R41 1.83653 -0.00397 -0.01243 0.00000 -0.01243 1.82409 R42 2.58234 0.00451 0.00430 0.00000 0.00430 2.58664 R43 2.27544 0.00693 0.00266 0.00000 0.00266 2.27810 R44 2.72091 0.00915 -0.01832 0.00000 -0.01832 2.70259 R45 2.87209 0.02491 0.02656 0.00000 0.02659 2.89867 R46 2.08116 0.00048 0.01337 0.00000 0.01337 2.09454 R47 2.69453 0.02109 -0.00118 0.00000 -0.00115 2.69338 R48 2.84942 0.03228 0.01621 0.00000 0.01621 2.86563 R49 2.91152 -0.00455 0.01472 0.00000 0.01467 2.92620 R50 2.04881 -0.00138 0.02412 0.00000 0.02412 2.07292 R51 2.75911 0.00070 -0.02734 0.00000 -0.02736 2.73176 R52 2.68705 -0.00335 -0.01168 0.00000 -0.01168 2.67537 R53 2.96716 -0.01133 -0.00027 0.00000 -0.00029 2.96687 R54 2.07618 0.00150 0.01365 0.00000 0.01365 2.08984 R55 2.67289 -0.00286 -0.00482 0.00000 -0.00482 2.66807 R56 2.91026 -0.00633 0.01300 0.00000 0.01304 2.92329 R57 2.06763 0.00207 0.01842 0.00000 0.01842 2.08605 R58 2.70381 -0.00087 -0.01202 0.00000 -0.01202 2.69179 R59 2.05374 0.00252 0.01970 0.00000 0.01970 2.07345 R60 2.69377 0.01977 -0.00070 0.00000 -0.00070 2.69306 R61 1.85541 -0.00721 -0.02199 0.00000 -0.02199 1.83342 R62 1.84502 -0.00579 -0.01901 0.00000 -0.01901 1.82602 R63 2.62218 -0.02758 -0.01270 0.00000 -0.01270 2.60948 R64 2.30215 -0.02355 -0.00306 0.00000 -0.00306 2.29910 R65 6.26938 -0.00812 0.01019 0.00000 0.01019 6.27958 R66 2.73700 -0.00692 -0.02728 0.00000 -0.02728 2.70973 R67 2.06426 0.00056 0.00217 0.00000 0.00217 2.06643 R68 2.06480 -0.00093 0.00076 0.00000 0.00076 2.06556 R69 2.05069 0.00294 0.01217 0.00000 0.01217 2.06286 R70 2.88599 0.00509 0.02067 0.00000 0.02066 2.90665 R71 2.07519 0.00169 0.01504 0.00000 0.01504 2.09023 R72 2.69366 0.00260 0.00240 0.00000 0.00240 2.69606 R73 2.87531 0.00789 0.00963 0.00000 0.00963 2.88494 R74 2.90527 -0.00026 0.01787 0.00000 0.01788 2.92315 R75 2.06784 0.00002 0.01418 0.00000 0.01418 2.08202 R76 2.69917 -0.00560 -0.01196 0.00000 -0.01193 2.68723 R77 2.66390 -0.00138 -0.00763 0.00000 -0.00763 2.65628 R78 2.88152 0.00196 0.01869 0.00000 0.01869 2.90020 R79 2.04174 0.00746 0.02980 0.00000 0.02980 2.07155 R80 2.69054 -0.00113 -0.01456 0.00000 -0.01456 2.67599 R81 2.92126 0.00108 0.00886 0.00000 0.00883 2.93009 R82 2.07187 0.00037 0.01585 0.00000 0.01585 2.08772 R83 2.71803 -0.00758 -0.01964 0.00000 -0.01964 2.69839 R84 2.06900 0.00169 0.01453 0.00000 0.01453 2.08353 R85 1.84296 -0.00391 -0.01847 0.00000 -0.01847 1.82449 R86 1.84993 -0.00527 -0.01970 0.00000 -0.01970 1.83023 R87 1.84746 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0.02998 -2.07650 D114 0.11191 -0.00017 0.01014 0.00000 0.01011 0.12202 D115 2.81713 0.00460 0.00278 0.00000 0.00304 2.82017 D116 -0.26004 0.00375 -0.02756 0.00000 -0.02782 -0.28786 D117 3.00968 0.00218 -0.00186 0.00000 -0.00180 3.00788 D118 -1.18798 0.00047 -0.01229 0.00000 -0.01228 -1.20026 D119 0.92378 0.00214 0.00735 0.00000 0.00728 0.93107 D120 2.85265 -0.00892 -0.00351 0.00000 -0.00350 2.84915 D121 0.84378 -0.00470 -0.00825 0.00000 -0.00825 0.83552 D122 -1.28234 0.00097 0.00061 0.00000 0.00060 -1.28175 D123 0.73999 -0.00056 0.01036 0.00000 0.01028 0.75026 D124 -1.26889 0.00366 0.00562 0.00000 0.00552 -1.26336 D125 2.88818 0.00932 0.01448 0.00000 0.01437 2.90255 D126 -1.31145 -0.02562 -0.01264 0.00000 -0.01259 -1.32404 D127 2.96286 -0.02140 -0.01738 0.00000 -0.01735 2.94552 D128 0.83674 -0.01573 -0.00852 0.00000 -0.00850 0.82825 D129 0.61135 -0.00190 -0.00292 0.00000 -0.00295 0.60840 D130 -1.49189 0.00851 0.00484 0.00000 0.00481 -1.48708 D131 2.71627 0.02657 0.02989 0.00000 0.02988 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0.00261 -1.03555 D168 -1.13991 -0.01250 -0.02582 0.00000 -0.02587 -1.16578 D169 0.81228 0.00044 -0.01220 0.00000 -0.01225 0.80002 D170 2.91415 -0.00193 -0.00977 0.00000 -0.00979 2.90436 D171 3.04523 -0.00723 -0.02648 0.00000 -0.02650 3.01873 D172 -1.28577 0.00571 -0.01286 0.00000 -0.01288 -1.29865 D173 0.81610 0.00334 -0.01043 0.00000 -0.01042 0.80568 D174 0.98574 -0.00622 -0.01829 0.00000 -0.01831 0.96743 D175 2.93792 0.00672 -0.00467 0.00000 -0.00469 2.93323 D176 -1.24339 0.00435 -0.00224 0.00000 -0.00223 -1.24562 D177 -1.24171 0.00263 0.00061 0.00000 0.00061 -1.24110 D178 2.90474 -0.00302 -0.00342 0.00000 -0.00343 2.90132 D179 0.86506 -0.00006 0.00216 0.00000 0.00216 0.86722 D180 3.01111 -0.00112 0.00558 0.00000 0.00556 3.01667 D181 -1.22473 -0.00603 -0.00145 0.00000 -0.00146 -1.22619 D182 0.92912 0.00823 0.00674 0.00000 0.00677 0.93589 D183 0.17234 -0.01603 -0.03522 0.00000 -0.03581 0.13653 D184 -3.00550 -0.00176 -0.01964 0.00000 -0.01984 -3.02534 D185 1.70503 0.02556 -0.00152 0.00000 -0.00074 1.70429 D186 0.75453 -0.00059 0.00672 0.00000 0.00673 0.76126 D187 2.82867 -0.00168 0.00590 0.00000 0.00596 2.83463 D188 -1.38960 -0.00027 -0.00012 0.00000 -0.00018 -1.38978 D189 -3.09970 0.01547 0.00477 0.00000 0.00477 -3.09494 D190 1.07874 -0.00918 -0.00620 0.00000 -0.00618 1.07256 D191 -1.01152 0.00071 -0.00329 0.00000 -0.00328 -1.01480 D192 1.07484 0.01518 0.00672 0.00000 0.00670 1.08154 D193 -1.02990 -0.00948 -0.00425 0.00000 -0.00424 -1.03415 D194 -3.12016 0.00042 -0.00134 0.00000 -0.00135 -3.12151 D195 -1.02597 0.01436 0.00551 0.00000 0.00551 -1.02047 D196 -3.13072 -0.01029 -0.00547 0.00000 -0.00544 -3.13615 D197 1.06221 -0.00040 -0.00255 0.00000 -0.00254 1.05967 D198 0.95343 0.00847 -0.00076 0.00000 -0.00072 0.95270 D199 -1.14603 0.00539 0.00193 0.00000 0.00194 -1.14409 D200 3.09592 0.00635 0.00873 0.00000 0.00877 3.10469 D201 3.09749 0.00032 0.00418 0.00000 0.00418 3.10167 D202 -0.08857 0.00056 0.00041 0.00000 0.00043 -0.08814 D203 -1.10235 0.00050 0.00413 0.00000 0.00413 -1.09823 D204 1.99477 0.00073 0.00036 0.00000 0.00038 1.99515 D205 0.95952 -0.00211 -0.00240 0.00000 -0.00242 0.95710 D206 -2.22654 -0.00188 -0.00616 0.00000 -0.00617 -2.23271 D207 2.90090 0.00154 -0.00321 0.00000 -0.00317 2.89773 D208 0.81975 0.00273 -0.01866 0.00000 -0.01862 0.80113 D209 -1.17092 0.00016 -0.00478 0.00000 -0.00474 -1.17566 D210 0.91062 -0.00321 -0.00659 0.00000 -0.00660 0.90402 D211 -1.17053 -0.00203 -0.02203 0.00000 -0.02205 -1.19258 D212 3.12198 -0.00459 -0.00816 0.00000 -0.00817 3.11381 D213 -1.24496 0.00045 0.01929 0.00000 0.01929 -1.22567 D214 2.95708 0.00164 0.00385 0.00000 0.00384 2.96091 D215 0.96640 -0.00093 0.01772 0.00000 0.01772 0.98412 D216 -0.88074 0.00035 0.00459 0.00000 0.00456 -0.87618 D217 -2.96397 -0.00156 -0.00281 0.00000 -0.00296 -2.96693 D218 1.19178 0.00095 0.01578 0.00000 0.01599 1.20777 D219 -2.93037 0.00101 -0.00422 0.00000 -0.00402 -2.93439 D220 -0.81117 -0.00042 0.01958 0.00000 0.01959 -0.79158 D221 1.21108 -0.00185 -0.01048 0.00000 -0.01068 1.20040 D222 -1.02890 0.00164 -0.00065 0.00000 -0.00066 -1.02957 D223 1.01339 -0.00075 0.00600 0.00000 0.00598 1.01937 D224 3.11542 -0.00689 0.00390 0.00000 0.00388 3.11930 D225 1.03878 0.00279 0.00405 0.00000 0.00407 1.04284 D226 3.08107 0.00040 0.01070 0.00000 0.01072 3.09178 D227 -1.10009 -0.00574 0.00860 0.00000 0.00862 -1.09147 D228 3.05424 0.00288 -0.00283 0.00000 -0.00283 3.05142 D229 -1.18665 0.00049 0.00382 0.00000 0.00382 -1.18283 D230 0.91538 -0.00565 0.00172 0.00000 0.00172 0.91710 D231 -1.06281 0.00357 -0.00350 0.00000 -0.00350 -1.06631 D232 1.11668 0.00259 -0.01152 0.00000 -0.01152 1.10516 D233 -3.09659 0.00078 0.00089 0.00000 0.00089 -3.09569 D234 -0.95837 0.01391 0.01021 0.00000 0.01018 -0.94819 D235 1.08181 0.00167 0.00731 0.00000 0.00733 1.08915 D236 -3.11455 -0.00141 0.00621 0.00000 0.00622 -3.10833 D237 -3.01218 0.01062 0.00072 0.00000 0.00069 -3.01149 D238 -0.97200 -0.00162 -0.00218 0.00000 -0.00215 -0.97415 D239 1.11482 -0.00470 -0.00328 0.00000 -0.00326 1.11156 D240 1.18416 0.01767 0.01628 0.00000 0.01627 1.20043 D241 -3.05884 0.00544 0.01339 0.00000 0.01342 -3.04542 D242 -0.97202 0.00235 0.01229 0.00000 0.01231 -0.95971 D243 -1.47445 -0.00214 -0.00375 0.00000 -0.00375 -1.47820 D244 2.70670 -0.00813 -0.00730 0.00000 -0.00734 2.69936 D245 0.62899 -0.00213 0.00241 0.00000 0.00245 0.63144 D246 3.13986 0.00016 -0.00052 0.00000 -0.00054 3.13932 D247 0.04321 -0.00026 0.00150 0.00000 0.00152 0.04474 D248 1.04560 -0.00031 0.00688 0.00000 0.00685 1.05245 D249 3.12769 -0.00001 0.00007 0.00000 0.00007 3.12776 D250 -1.07254 0.00040 -0.00724 0.00000 -0.00721 -1.07975 Item Value Threshold Converged? Maximum Force 0.091441 0.000450 NO RMS Force 0.009482 0.000300 NO Maximum Displacement 1.185870 0.001800 NO RMS Displacement 0.201893 0.001200 NO Predicted change in Energy=-1.575757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:53:14 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457510 0.063800 2.891106 2 6 0 -3.871745 -1.187942 0.821309 3 6 0 -5.348670 -0.765741 0.980312 4 6 0 -5.748195 -0.720638 2.487356 5 6 0 -4.724992 0.023900 3.300667 6 1 0 -5.981462 -1.509639 0.474253 7 1 0 -6.719622 -0.204875 2.570537 8 1 0 -5.037955 0.505881 4.223728 9 1 0 -3.767289 -2.277819 0.934105 10 8 0 -2.968272 -0.602425 1.796466 11 8 0 -3.243833 -0.754948 -0.387265 12 8 0 -5.645279 0.434711 0.295686 13 1 0 -5.045638 1.132027 0.593616 14 8 0 -5.820209 -2.041847 3.014565 15 1 0 -6.706065 -2.388869 2.847031 16 6 0 -2.317447 0.754835 3.571347 17 8 0 -2.355293 2.116370 3.766096 18 8 0 -1.307354 0.174008 3.922482 19 6 0 -3.465032 2.921986 3.355902 20 1 0 -3.575039 2.931017 2.266943 21 1 0 -4.406105 2.596379 3.805223 22 1 0 -3.227870 3.929718 3.704696 23 6 0 -3.122826 -0.306971 -2.781180 24 6 0 -1.061258 -1.293817 -1.954890 25 6 0 -1.644801 -2.669898 -2.324919 26 6 0 -3.191227 -2.641629 -2.043656 27 6 0 -3.723256 -1.214298 -1.668450 28 1 0 -3.381228 -0.767617 -3.748345 29 1 0 -1.163509 -3.429091 -1.681550 30 1 0 -3.717803 -2.956635 -2.956732 31 1 0 -4.822279 -1.189667 -1.673907 32 1 0 -1.226535 -1.167199 -0.874845 33 8 0 -1.686980 -0.257870 -2.702717 34 8 0 0.324273 -1.069588 -2.024305 35 8 0 -1.459005 -2.998759 -3.682898 36 1 0 -0.506867 -3.164888 -3.802883 37 8 0 -3.584368 -3.622249 -1.099789 38 1 0 -3.153577 -3.443271 -0.254726 39 6 0 -3.610020 1.140563 -2.893393 40 8 0 -3.285811 1.989748 -1.869987 41 8 0 -4.222877 1.549141 -3.847725 42 6 0 1.912256 0.394880 -2.972264 43 6 0 2.810671 -0.857046 -1.064050 44 6 0 3.237541 -1.894333 -2.131568 45 6 0 2.175700 -2.015275 -3.281682 46 6 0 1.113164 -0.893596 -3.205009 47 1 0 2.755364 0.439538 -3.690375 48 1 0 3.306467 -2.870445 -1.616346 49 1 0 2.682616 -1.931642 -4.258728 50 1 0 0.517670 -0.825703 -4.124070 51 1 0 1.980293 -1.265099 -0.474770 52 8 0 2.415626 0.409123 -1.638914 53 8 0 3.889858 -0.483839 -0.227150 54 8 0 4.476249 -1.565206 -2.723757 55 1 0 5.141105 -1.530776 -2.018013 56 8 0 1.486041 -3.259895 -3.216105 57 1 0 2.099241 -3.958840 -3.479105 58 6 0 1.071503 1.646016 -3.137607 59 8 0 1.499544 2.863263 -2.645759 60 8 0 -0.015933 1.639797 -3.683164 61 6 0 2.801083 3.106439 -2.095299 62 1 0 3.599106 2.653067 -2.689748 63 1 0 2.911078 4.193851 -2.108911 64 1 0 2.876071 2.753153 -1.065157 65 6 0 5.080720 -0.555900 1.824906 66 6 0 4.345030 1.696592 2.322900 67 6 0 2.943468 1.395750 1.741606 68 6 0 2.645647 -0.102328 1.891395 69 6 0 3.747491 -0.886101 1.132574 70 1 0 5.025909 -0.899365 2.874902 71 1 0 2.944918 1.680504 0.683021 72 1 0 2.698773 -0.381847 2.958901 73 1 0 3.550771 -1.969593 1.187124 74 1 0 4.702483 2.693675 2.019710 75 8 0 5.353727 0.844125 1.795663 76 8 0 4.238180 1.550364 3.716826 77 1 0 5.036488 1.910153 4.123526 78 8 0 1.937812 2.223660 2.297015 79 1 0 1.890781 2.070805 3.252238 80 8 0 1.349784 -0.444901 1.399102 81 1 0 0.705689 -0.282839 2.102629 82 6 0 6.263625 -1.262530 1.167601 83 8 0 7.419864 -0.916077 1.762616 84 8 0 6.190753 -2.072414 0.264359 85 6 0 8.611692 -1.509705 1.246084 86 1 0 8.757030 -1.250644 0.193354 87 1 0 9.412829 -1.085701 1.854144 88 1 0 8.588535 -2.598105 1.354004 89 6 0 -3.406624 3.362849 -2.251196 90 1 0 -3.262461 3.932441 -1.331728 91 1 0 -2.633675 3.624225 -2.982410 92 1 0 -4.392006 3.586634 -2.668597 93 19 0 -0.354822 1.220896 -0.166536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0722331 0.0380108 0.0320033 Leave Link 202 at Thu Oct 23 04:53:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9251.6672664224 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:53:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.81D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 816 826 826 827 827 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:53:17 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:53:17 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.009607 -0.007576 -0.005267 Rot= 1.000000 -0.000171 -0.000548 -0.000149 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.014902 0.005966 0.005504 Rot= 1.000000 0.000181 0.000619 -0.000043 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.54D-01 Max alpha theta= 9.552 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 04:53:21 2014, MaxMem= 1048576000 cpu: 33.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99889225553 DIIS: error= 5.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99889225553 IErMin= 1 ErrMin= 5.23D-04 ErrMax= 5.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.211 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=4.41D-03 OVMax= 5.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.55D-05 CP: 1.00D+00 E= -3495.99917737034 Delta-E= -0.000285114807 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.99917737034 IErMin= 2 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.426D+00 0.574D+00 Coeff-En: 0.180D+00 0.820D+00 Coeff: 0.425D+00 0.575D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=3.03D-03 DE=-2.85D-04 OVMax= 3.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 7.91D-01 E= -3495.99936197700 Delta-E= -0.000184606659 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.99936197700 IErMin= 3 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.106D-01 0.378D+00 0.611D+00 Coeff-En: 0.000D+00 0.306D+00 0.694D+00 Coeff: 0.106D-01 0.378D+00 0.612D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.87D-03 DE=-1.85D-04 OVMax= 2.37D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.55D-06 CP: 1.00D+00 8.91D-01 6.12D-01 E= -3495.99946064360 Delta-E= -0.000098666596 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.99946064360 IErMin= 4 ErrMin= 8.96D-05 ErrMax= 8.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-02 0.230D+00 0.402D+00 0.376D+00 Coeff: -0.862D-02 0.230D+00 0.402D+00 0.376D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=7.53D-04 DE=-9.87D-05 OVMax= 8.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 8.90D-01 6.51D-01 3.82D-01 E= -3495.99947101851 Delta-E= -0.000010374915 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.99947101851 IErMin= 5 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.902D-01 0.161D+00 0.216D+00 0.538D+00 Coeff: -0.584D-02 0.902D-01 0.161D+00 0.216D+00 0.538D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.72D-07 MaxDP=1.18D-04 DE=-1.04D-05 OVMax= 1.72D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 1.00D+00 8.91D-01 6.49D-01 4.37D-01 6.08D-01 E= -3495.99947145276 Delta-E= -0.000000434246 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.99947145276 IErMin= 6 ErrMin= 3.51D-06 ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 5.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02 0.244D-01 0.431D-01 0.752D-01 0.270D+00 0.589D+00 Coeff: -0.199D-02 0.244D-01 0.431D-01 0.752D-01 0.270D+00 0.589D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=2.10D-05 DE=-4.34D-07 OVMax= 2.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 8.91D-01 6.48D-01 4.43D-01 6.73D-01 CP: 7.49D-01 E= -3495.99947148284 Delta-E= -0.000000030088 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.99947148284 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-03 0.441D-02 0.738D-02 0.193D-01 0.895D-01 0.310D+00 Coeff-Com: 0.570D+00 Coeff: -0.475D-03 0.441D-02 0.738D-02 0.193D-01 0.895D-01 0.310D+00 Coeff: 0.570D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.50D-08 MaxDP=6.47D-06 DE=-3.01D-08 OVMax= 1.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 8.91D-01 6.48D-01 4.45D-01 6.74D-01 CP: 7.85D-01 6.52D-01 E= -3495.99947148515 Delta-E= -0.000000002306 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.99947148515 IErMin= 8 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04-0.829D-03-0.180D-02 0.109D-02 0.162D-01 0.109D+00 Coeff-Com: 0.357D+00 0.519D+00 Coeff: -0.221D-04-0.829D-03-0.180D-02 0.109D-02 0.162D-01 0.109D+00 Coeff: 0.357D+00 0.519D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=3.79D-06 DE=-2.31D-09 OVMax= 6.76D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 8.91D-01 6.48D-01 4.45D-01 6.76D-01 CP: 7.96D-01 7.18D-01 6.18D-01 E= -3495.99947148539 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.99947148539 IErMin= 9 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 8.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04-0.990D-03-0.194D-02-0.125D-02 0.114D-02 0.393D-01 Coeff-Com: 0.176D+00 0.340D+00 0.448D+00 Coeff: 0.320D-04-0.990D-03-0.194D-02-0.125D-02 0.114D-02 0.393D-01 Coeff: 0.176D+00 0.340D+00 0.448D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.87D-06 DE=-2.42D-10 OVMax= 2.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.73D-09 CP: 1.00D+00 8.91D-01 6.48D-01 4.45D-01 6.76D-01 CP: 7.99D-01 7.29D-01 6.59D-01 5.74D-01 E= -3495.99947148620 Delta-E= -0.000000000811 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.99947148620 IErMin=10 ErrMin= 6.07D-08 ErrMax= 6.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-12 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04-0.434D-03-0.833D-03-0.768D-03-0.148D-02 0.774D-02 Coeff-Com: 0.505D-01 0.118D+00 0.233D+00 0.594D+00 Coeff: 0.203D-04-0.434D-03-0.833D-03-0.768D-03-0.148D-02 0.774D-02 Coeff: 0.505D-01 0.118D+00 0.233D+00 0.594D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=2.73D-07 DE=-8.11D-10 OVMax= 3.53D-07 SCF Done: E(RB3LYP) = -3495.99947149 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0076 KE= 3.469618524797D+03 PE=-2.667170459807D+04 EE= 1.045441933536D+04 Leave Link 502 at Thu Oct 23 04:58:08 2014, MaxMem= 1048576000 cpu: 2285.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:58:09 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:58:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:59:37 2014, MaxMem= 1048576000 cpu: 708.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.58721196D-01 1.02869897D+00 2.15823971D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742493 -0.002678863 -0.002520467 2 6 0.012593969 -0.001594521 0.000102325 3 6 -0.004627138 0.002112447 -0.000931755 4 6 -0.000130580 -0.003319341 -0.000806974 5 6 -0.007128933 0.003801319 -0.002992158 6 1 0.004244812 -0.000838898 0.004186122 7 1 0.003228150 -0.001297760 -0.003187311 8 1 0.002045635 -0.000722106 -0.002185522 9 1 -0.004811039 0.007161023 0.004407830 10 8 -0.004225574 0.002034890 -0.009827208 11 8 -0.008053150 0.001146350 0.004945461 12 8 -0.000370594 0.001733602 0.000584736 13 1 0.002737827 0.002462803 0.000420602 14 8 0.002334302 -0.001320487 0.001646223 15 1 -0.003925727 -0.002823003 -0.001190071 16 6 0.018454747 0.015520018 0.013169488 17 8 -0.002556067 -0.019230452 -0.001741516 18 8 -0.008362841 0.001343297 -0.010198316 19 6 -0.004256090 0.004694120 0.001258736 20 1 0.000504842 -0.000179883 -0.001483563 21 1 0.001786974 0.001245677 0.000460261 22 1 0.000012536 -0.001021180 -0.000950967 23 6 0.001917754 -0.001191690 0.003088826 24 6 -0.000257043 0.001276190 -0.002298720 25 6 0.002288963 0.000228018 -0.002529804 26 6 -0.004608190 -0.002882024 0.006803375 27 6 0.004826073 -0.004529713 -0.009111490 28 1 -0.002566477 0.002688476 0.004647384 29 1 -0.004245412 0.002794471 0.000655061 30 1 0.006496922 0.004334506 0.000163750 31 1 0.004195545 -0.000546905 -0.003800915 32 1 -0.003051318 -0.002200519 -0.003858564 33 8 -0.003546214 0.001026448 0.013914365 34 8 -0.003099601 -0.004626005 0.000116510 35 8 0.000102200 0.003450367 -0.001856513 36 1 0.003020221 -0.002831103 -0.000174779 37 8 -0.004621370 -0.001455405 0.001809614 38 1 0.005693058 -0.002528856 0.000503056 39 6 -0.006867687 0.010908687 0.002375350 40 8 0.010975569 -0.019281438 -0.000586592 41 8 -0.000539005 -0.009383596 -0.006464620 42 6 0.009622710 0.001030638 -0.000421432 43 6 0.004464323 0.005124051 -0.002608325 44 6 0.002496093 0.001920530 -0.001088123 45 6 -0.004179789 -0.002888871 0.002375485 46 6 0.004577002 -0.002773074 -0.005917230 47 1 -0.003192950 -0.000987935 0.001748587 48 1 -0.002612614 0.002529911 -0.001369755 49 1 0.002587146 0.002649110 0.006217114 50 1 -0.000861445 -0.001863918 0.005270518 51 1 0.005738684 0.003145087 -0.004509057 52 8 -0.002749246 -0.004323512 0.003776832 53 8 -0.008825059 -0.007935601 -0.001791278 54 8 -0.002890406 0.002563517 -0.004966209 55 1 0.001474736 0.000652346 0.004595228 56 8 -0.008026953 0.002481461 -0.000066262 57 1 0.001757871 -0.003543812 -0.001111264 58 6 -0.017847345 0.025767382 -0.007403749 59 8 -0.005614758 -0.018892950 -0.000738684 60 8 0.015569918 -0.001424745 0.004621920 61 6 0.006674209 0.004612225 0.000954762 62 1 -0.001050027 -0.000683228 -0.000279129 63 1 0.000197660 -0.000968528 -0.001495498 64 1 -0.000522711 -0.000374407 -0.001520956 65 6 -0.003802165 -0.000318456 0.005097904 66 6 0.006703059 -0.003347086 -0.001459968 67 6 0.003814597 0.004852269 -0.002039197 68 6 0.007125220 -0.000566288 0.000693292 69 6 0.001204593 -0.001362266 0.004970529 70 1 0.000433797 0.000257419 -0.003439514 71 1 0.003313376 -0.006889982 0.002131399 72 1 0.001237905 0.000947896 -0.004492246 73 1 0.001150007 0.003180948 0.001964247 74 1 -0.004978501 -0.001574317 0.004291627 75 8 -0.002508272 0.001534077 -0.006402388 76 8 -0.008231625 0.001365984 -0.001401036 77 1 0.004280280 0.001088226 0.002637298 78 8 -0.007648208 0.000279435 -0.002094499 79 1 0.003213334 0.000421141 0.005019511 80 8 -0.007445429 0.002402867 -0.004082741 81 1 -0.000652643 -0.001821448 0.008016365 82 6 0.014159131 -0.004880271 -0.001039751 83 8 -0.016029910 0.003826045 0.000477574 84 8 -0.003625964 0.002206933 0.001437322 85 6 0.008399173 -0.001811069 -0.000525554 86 1 -0.001170831 -0.000206007 0.000382773 87 1 0.000462962 -0.001239598 -0.001429827 88 1 -0.001028759 0.000559006 -0.000403269 89 6 -0.003355315 0.014868541 0.003365741 90 1 0.001075062 0.000868579 0.000526724 91 1 -0.000962201 -0.001395808 0.000349178 92 1 0.001513009 -0.002025057 0.000729845 93 19 0.000214731 -0.000516352 -0.004116083 ------------------------------------------------------------------- Cartesian Forces: Max 0.025767382 RMS 0.005286660 Leave Link 716 at Thu Oct 23 04:59:37 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037746670 RMS 0.004772332 Search for a local minimum. Step number 4 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47723D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00296 0.00297 0.00305 0.00351 Eigenvalues --- 0.00489 0.00521 0.00597 0.00710 0.00770 Eigenvalues --- 0.00770 0.00775 0.00787 0.00892 0.01027 Eigenvalues --- 0.01094 0.01205 0.01220 0.01282 0.01315 Eigenvalues --- 0.01369 0.01500 0.01503 0.01515 0.01516 Eigenvalues --- 0.01541 0.01547 0.01559 0.01567 0.01576 Eigenvalues --- 0.01578 0.01594 0.01614 0.01649 0.01657 Eigenvalues --- 0.01667 0.01696 0.01710 0.01829 0.01863 Eigenvalues --- 0.02052 0.02102 0.02114 0.02233 0.02341 Eigenvalues --- 0.02758 0.02930 0.02986 0.03003 0.03246 Eigenvalues --- 0.03287 0.03340 0.04058 0.04070 0.04157 Eigenvalues --- 0.04383 0.04388 0.04519 0.04528 0.04696 Eigenvalues --- 0.04727 0.04749 0.04797 0.04806 0.04835 Eigenvalues --- 0.04877 0.04960 0.05001 0.05087 0.05207 Eigenvalues --- 0.05225 0.05300 0.05365 0.05451 0.05533 Eigenvalues --- 0.05938 0.06116 0.06197 0.06239 0.06253 Eigenvalues --- 0.06500 0.06508 0.06522 0.06820 0.06900 Eigenvalues --- 0.06968 0.07002 0.07017 0.07112 0.07158 Eigenvalues --- 0.07209 0.07302 0.07827 0.08063 0.08252 Eigenvalues --- 0.08549 0.09349 0.09677 0.09841 0.09972 Eigenvalues --- 0.10002 0.10141 0.10157 0.10171 0.10238 Eigenvalues --- 0.10294 0.10570 0.10747 0.10749 0.10763 Eigenvalues --- 0.10789 0.10825 0.10889 0.12701 0.12873 Eigenvalues --- 0.13022 0.14634 0.14921 0.15428 0.15491 Eigenvalues --- 0.15868 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16192 0.16451 0.16903 Eigenvalues --- 0.17197 0.17929 0.18013 0.18194 0.18530 Eigenvalues --- 0.19054 0.19307 0.19509 0.19540 0.19691 Eigenvalues --- 0.19922 0.20213 0.20222 0.20332 0.20653 Eigenvalues --- 0.21621 0.22801 0.24167 0.24527 0.24709 Eigenvalues --- 0.24968 0.24982 0.24988 0.24994 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25129 Eigenvalues --- 0.25328 0.25441 0.26150 0.26177 0.26238 Eigenvalues --- 0.26449 0.26657 0.26716 0.26778 0.26848 Eigenvalues --- 0.26867 0.28793 0.28841 0.29039 0.30210 Eigenvalues --- 0.30931 0.31238 0.31310 0.31480 0.31504 Eigenvalues --- 0.31555 0.31579 0.31610 0.31631 0.31686 Eigenvalues --- 0.31710 0.31769 0.31836 0.31951 0.32001 Eigenvalues --- 0.32032 0.32082 0.32123 0.32431 0.33311 Eigenvalues --- 0.33346 0.33581 0.34091 0.34116 0.34151 Eigenvalues --- 0.34169 0.34183 0.34225 0.34241 0.34374 Eigenvalues --- 0.34382 0.34465 0.35762 0.39386 0.39524 Eigenvalues --- 0.39678 0.40815 0.40910 0.41091 0.41251 Eigenvalues --- 0.41491 0.42118 0.42530 0.42971 0.43371 Eigenvalues --- 0.43498 0.43841 0.44020 0.44107 0.44172 Eigenvalues --- 0.44409 0.44744 0.45074 0.45142 0.45258 Eigenvalues --- 0.45464 0.45700 0.45852 0.47458 0.48108 Eigenvalues --- 0.50440 0.51211 0.52889 0.52984 0.55100 Eigenvalues --- 0.55590 0.56766 0.57159 0.57549 0.57648 Eigenvalues --- 0.57717 0.57909 0.58014 0.58232 0.97462 Eigenvalues --- 0.98369 0.99097 1.00948 RFO step: Lambda=-5.23609308D-02 EMin= 2.79771014D-03 Quartic linear search produced a step of -0.00498. Iteration 1 RMS(Cart)= 0.34168967 RMS(Int)= 0.01390799 Iteration 2 RMS(Cart)= 0.22898925 RMS(Int)= 0.00384381 Iteration 3 RMS(Cart)= 0.01202919 RMS(Int)= 0.00026295 Iteration 4 RMS(Cart)= 0.00003430 RMS(Int)= 0.00026280 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026280 ITry= 1 IFail=0 DXMaxC= 2.21D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51826 0.00512 0.00003 0.00457 0.00461 2.52288 R2 2.59206 -0.00534 0.00003 -0.01281 -0.01277 2.57929 R3 2.82828 0.00558 0.00001 0.01335 0.01336 2.84164 R4 2.91829 -0.00446 0.00004 -0.01636 -0.01629 2.90200 R5 2.07996 -0.00710 0.00009 -0.02640 -0.02631 2.05365 R6 2.74500 -0.01308 -0.00013 -0.01588 -0.01599 2.72902 R7 2.70066 -0.01574 -0.00009 -0.02278 -0.02287 2.67779 R8 2.94751 -0.00574 0.00000 -0.01658 -0.01664 2.93087 R9 2.07862 -0.00380 0.00007 -0.01606 -0.01599 2.06263 R10 2.67099 0.00258 -0.00005 0.00965 0.00960 2.68059 R11 2.84261 0.00244 0.00000 0.00724 0.00723 2.84984 R12 2.08436 -0.00369 0.00007 -0.01558 -0.01551 2.06885 R13 2.69160 0.00409 -0.00006 0.01349 0.01343 2.70503 R14 2.05476 -0.00276 0.00004 -0.01034 -0.01030 2.04446 R15 2.72690 -0.00337 -0.00005 -0.00254 -0.00260 2.72430 R16 1.82687 0.00360 -0.00007 0.01217 0.01210 1.83897 R17 1.82555 0.00482 -0.00008 0.01501 0.01493 1.84048 R18 2.60010 -0.01457 -0.00003 -0.02183 -0.02187 2.57823 R19 2.29968 -0.01052 -0.00002 -0.00791 -0.00793 2.29175 R20 2.70488 0.00438 -0.00010 0.01766 0.01756 2.72244 R21 2.06838 0.00142 0.00004 0.00053 0.00056 2.06894 R22 2.06450 -0.00172 0.00002 -0.00566 -0.00565 2.05885 R23 2.06441 -0.00124 0.00001 -0.00360 -0.00359 2.06082 R24 2.94089 -0.01537 -0.00001 -0.04478 -0.04489 2.89600 R25 2.08245 -0.00460 0.00008 -0.01914 -0.01906 2.06339 R26 2.71899 -0.00789 -0.00005 -0.00970 -0.00970 2.70928 R27 2.89400 -0.00574 0.00002 -0.01867 -0.01865 2.87535 R28 2.90984 -0.00384 0.00006 -0.02160 -0.02147 2.88836 R29 2.07857 -0.00358 0.00014 -0.02215 -0.02201 2.05656 R30 2.68844 -0.00564 -0.00003 -0.00749 -0.00738 2.68106 R31 2.65558 -0.00761 -0.00008 -0.00670 -0.00678 2.64880 R32 2.97074 -0.00417 -0.00002 -0.01348 -0.01353 2.95721 R33 2.08893 -0.00339 0.00006 -0.01418 -0.01412 2.07481 R34 2.66363 0.00223 -0.00003 0.00686 0.00683 2.67046 R35 2.96459 -0.00152 0.00001 -0.00225 -0.00235 2.96224 R36 2.07889 -0.00449 0.00008 -0.01852 -0.01844 2.06045 R37 2.67719 0.00400 -0.00008 0.01451 0.01443 2.69162 R38 2.07740 -0.00419 0.00007 -0.01689 -0.01682 2.06058 R39 2.70395 -0.00076 -0.00001 -0.00107 -0.00108 2.70287 R40 1.84048 0.00346 -0.00006 0.01148 0.01141 1.85189 R41 1.82409 0.00251 -0.00005 0.00864 0.00859 1.83268 R42 2.58664 0.00116 0.00002 0.00061 0.00063 2.58727 R43 2.27810 0.00221 0.00001 0.00094 0.00096 2.27906 R44 2.70259 0.01065 -0.00008 0.02778 0.02771 2.73029 R45 2.89867 0.00453 0.00011 0.00169 0.00191 2.90059 R46 2.09454 -0.00360 0.00006 -0.01440 -0.01435 2.08019 R47 2.69338 0.00448 -0.00001 0.01005 0.01007 2.70345 R48 2.86563 0.00862 0.00007 0.01743 0.01750 2.88312 R49 2.92620 -0.00409 0.00006 -0.01718 -0.01721 2.90898 R50 2.07292 -0.00794 0.00010 -0.02966 -0.02956 2.04336 R51 2.73176 -0.00116 -0.00011 0.00899 0.00879 2.74054 R52 2.67537 -0.00650 -0.00005 -0.00853 -0.00858 2.66679 R53 2.96687 -0.00463 0.00000 -0.01485 -0.01488 2.95198 R54 2.08984 -0.00304 0.00006 -0.01298 -0.01293 2.07691 R55 2.66807 -0.00034 -0.00002 0.00117 0.00115 2.66921 R56 2.92329 -0.00876 0.00005 -0.03254 -0.03241 2.89089 R57 2.08605 -0.00411 0.00008 -0.01764 -0.01756 2.06849 R58 2.69179 0.00391 -0.00005 0.01229 0.01224 2.70403 R59 2.07345 -0.00406 0.00008 -0.01781 -0.01773 2.05572 R60 2.69306 0.00840 0.00000 0.01715 0.01714 2.71021 R61 1.83342 0.00438 -0.00009 0.01509 0.01499 1.84841 R62 1.82602 0.00398 -0.00008 0.01331 0.01323 1.83925 R63 2.60948 -0.01556 -0.00005 -0.02185 -0.02190 2.58758 R64 2.29910 -0.01598 -0.00001 -0.01374 -0.01376 2.28534 R65 6.27958 -0.00371 0.00004 -0.05425 -0.05421 6.22537 R66 2.70973 0.00435 -0.00011 0.01873 0.01862 2.72835 R67 2.06643 -0.00033 0.00001 -0.00163 -0.00162 2.06481 R68 2.06556 -0.00092 0.00000 -0.00253 -0.00253 2.06303 R69 2.06286 -0.00135 0.00005 -0.00786 -0.00781 2.05505 R70 2.90665 -0.00325 0.00009 -0.01791 -0.01783 2.88882 R71 2.09023 -0.00337 0.00006 -0.01440 -0.01434 2.07589 R72 2.69606 0.00122 0.00001 0.00190 0.00180 2.69787 R73 2.88494 0.00210 0.00004 0.00228 0.00232 2.88726 R74 2.92315 -0.00418 0.00007 -0.01873 -0.01864 2.90451 R75 2.08202 -0.00422 0.00006 -0.01616 -0.01610 2.06592 R76 2.68723 0.00035 -0.00005 0.00521 0.00518 2.69242 R77 2.65628 0.00127 -0.00003 0.00524 0.00521 2.66149 R78 2.90020 -0.00404 0.00008 -0.01917 -0.01897 2.88123 R79 2.07155 -0.00384 0.00012 -0.02123 -0.02110 2.05044 R80 2.67599 0.00471 -0.00006 0.01450 0.01444 2.69043 R81 2.93009 0.00067 0.00004 -0.00094 -0.00095 2.92914 R82 2.08772 -0.00452 0.00007 -0.01769 -0.01762 2.07009 R83 2.69839 0.00585 -0.00008 0.01897 0.01889 2.71728 R84 2.08353 -0.00323 0.00006 -0.01377 -0.01371 2.06982 R85 1.82449 0.00506 -0.00008 0.01473 0.01466 1.83914 R86 1.83023 0.00473 -0.00008 0.01476 0.01468 1.84491 R87 1.82833 0.00596 -0.00008 0.01647 0.01639 1.84472 R88 2.54304 -0.00842 0.00006 -0.01944 -0.01938 2.52366 R89 2.29667 -0.00232 0.00000 -0.00219 -0.00219 2.29449 R90 2.69884 0.00740 -0.00006 0.02021 0.02015 2.71899 R91 2.06705 -0.00057 0.00001 -0.00186 -0.00186 2.06519 R92 2.06261 -0.00094 0.00001 -0.00290 -0.00289 2.05972 R93 2.06733 -0.00057 0.00001 -0.00186 -0.00186 2.06547 R94 2.06200 0.00104 0.00004 -0.00085 -0.00080 2.06120 R95 2.07047 -0.00125 0.00000 -0.00310 -0.00310 2.06737 R96 2.06602 -0.00206 0.00001 -0.00593 -0.00592 2.06009 A1 2.17727 -0.00257 0.00002 -0.01020 -0.01020 2.16707 A2 2.21261 0.01005 -0.00004 0.03662 0.03655 2.24916 A3 1.89155 -0.00753 0.00003 -0.02700 -0.02697 1.86457 A4 1.92935 -0.00425 0.00003 -0.01092 -0.01099 1.91836 A5 1.99931 0.00399 0.00012 -0.00617 -0.00622 1.99309 A6 2.00914 0.00390 0.00009 0.00094 0.00068 2.00982 A7 1.84555 0.00208 0.00004 0.00956 0.00973 1.85528 A8 1.92301 0.00510 0.00005 0.03871 0.03882 1.96183 A9 1.74398 -0.01099 -0.00037 -0.03070 -0.03111 1.71287 A10 1.93089 -0.00108 -0.00004 -0.00449 -0.00464 1.92625 A11 1.89434 -0.00092 0.00003 -0.01252 -0.01263 1.88171 A12 1.96386 -0.00017 0.00007 -0.00644 -0.00627 1.95759 A13 1.89307 -0.00060 0.00009 -0.01281 -0.01288 1.88019 A14 1.97109 0.00048 -0.00007 0.00769 0.00758 1.97868 A15 1.80372 0.00243 -0.00007 0.02922 0.02919 1.83291 A16 1.94173 -0.00324 -0.00006 -0.00719 -0.00740 1.93433 A17 1.88807 -0.00150 0.00004 -0.01919 -0.01913 1.86895 A18 1.92172 0.00086 0.00001 0.00352 0.00355 1.92527 A19 1.90377 0.00116 0.00000 0.00206 0.00185 1.90562 A20 1.86856 0.00269 0.00002 0.01498 0.01503 1.88360 A21 1.94046 0.00003 -0.00002 0.00621 0.00613 1.94659 A22 2.08934 -0.00034 0.00004 -0.00414 -0.00413 2.08521 A23 2.11928 -0.00122 0.00001 -0.00683 -0.00680 2.11248 A24 2.07443 0.00155 -0.00005 0.01093 0.01089 2.08531 A25 2.10561 0.00045 -0.00011 0.00955 0.00945 2.11506 A26 2.10414 0.03775 0.00002 0.12318 0.12320 2.22734 A27 1.91047 0.00022 -0.00006 0.00571 0.00565 1.91612 A28 1.89166 0.00165 -0.00007 0.01357 0.01350 1.90515 A29 2.09471 0.00137 0.00015 -0.01031 -0.01068 2.08403 A30 2.14484 -0.00712 0.00019 -0.03970 -0.03997 2.10487 A31 2.04237 0.00557 -0.00034 0.04723 0.04629 2.08866 A32 2.13852 0.00768 -0.00010 0.03312 0.03302 2.17153 A33 1.94731 -0.00075 0.00002 -0.00470 -0.00467 1.94264 A34 1.96301 0.00017 -0.00001 0.00190 0.00190 1.96491 A35 1.83317 -0.00020 -0.00010 0.00666 0.00656 1.83974 A36 1.90188 0.00113 0.00002 0.00436 0.00439 1.90627 A37 1.90907 -0.00019 0.00002 -0.00407 -0.00404 1.90503 A38 1.90776 -0.00024 0.00003 -0.00449 -0.00446 1.90330 A39 1.86852 0.00182 0.00007 0.01194 0.01236 1.88089 A40 1.94542 -0.00426 0.00000 -0.03384 -0.03463 1.91080 A41 2.07228 -0.00425 -0.00017 -0.01598 -0.01674 2.05554 A42 1.87143 0.00379 -0.00003 0.04694 0.04722 1.91865 A43 1.82989 0.00189 0.00012 0.01147 0.01166 1.84155 A44 1.86420 0.00220 0.00001 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D109 1.08863 -0.00493 -0.00001 -0.04905 -0.04908 1.03955 D110 -1.15725 -0.00161 0.00008 -0.04333 -0.04290 -1.20015 D111 3.12072 -0.00329 0.00006 -0.05207 -0.05233 3.06839 D112 2.24533 0.00235 0.00009 0.03626 0.03627 2.28160 D113 -2.07650 0.00340 0.00012 0.02097 0.02144 -2.05506 D114 0.12202 0.00002 0.00004 0.00903 0.00881 0.13083 D115 2.82017 0.00428 0.00001 0.06000 0.05979 2.87996 D116 -0.28786 0.00484 -0.00011 0.06804 0.06815 -0.21972 D117 3.00788 0.00117 -0.00001 0.01472 0.01469 3.02257 D118 -1.20026 0.00166 -0.00005 0.02123 0.02108 -1.17918 D119 0.93107 -0.00006 0.00003 0.00429 0.00445 0.93551 D120 2.84915 -0.00618 -0.00001 -0.07352 -0.07352 2.77563 D121 0.83552 -0.00001 -0.00003 -0.02437 -0.02435 0.81117 D122 -1.28175 -0.00088 0.00000 -0.03586 -0.03586 -1.31760 D123 0.75026 -0.00586 0.00004 -0.07907 -0.07911 0.67115 D124 -1.26336 0.00031 0.00002 -0.02992 -0.02994 -1.29330 D125 2.90255 -0.00056 0.00006 -0.04141 -0.04145 2.86110 D126 -1.32404 -0.00886 -0.00005 -0.08974 -0.08976 -1.41380 D127 2.94552 -0.00269 -0.00007 -0.04059 -0.04059 2.90493 D128 0.82825 -0.00356 -0.00004 -0.05209 -0.05209 0.77615 D129 0.60840 -0.00152 -0.00001 0.01522 0.01505 0.62346 D130 -1.48708 0.00054 0.00002 0.02088 0.02101 -1.46607 D131 2.74616 0.00370 0.00012 0.02588 0.02572 2.77188 D132 2.84895 0.00062 0.00003 0.00041 0.00053 2.84948 D133 -0.27103 -0.00113 -0.00004 -0.01558 -0.01545 -0.28647 D134 1.34199 -0.00269 0.00005 -0.02678 -0.02665 1.31534 D135 -1.31585 0.00055 0.00002 -0.00304 -0.00301 -1.31886 D136 1.84736 -0.00119 -0.00005 -0.01903 -0.01899 1.82837 D137 -2.82281 -0.00275 0.00004 -0.03023 -0.03019 -2.85300 D138 0.74743 0.00229 -0.00008 0.01841 0.01817 0.76561 D139 -2.37254 0.00055 -0.00014 0.00243 0.00220 -2.37034 D140 -0.75952 -0.00102 -0.00005 -0.00877 -0.00901 -0.76853 D141 1.25879 -0.00197 0.00009 -0.02955 -0.02949 1.22930 D142 -0.80586 0.00152 -0.00001 0.00557 0.00554 -0.80032 D143 -2.91352 0.00078 -0.00002 -0.00467 -0.00481 -2.91833 D144 -0.86976 -0.00254 -0.00002 -0.02946 -0.02940 -0.89915 D145 -2.93441 0.00094 -0.00012 0.00566 0.00564 -2.92877 D146 1.24112 0.00020 -0.00013 -0.00458 -0.00471 1.23641 D147 -2.87213 -0.00508 0.00032 -0.06911 -0.06868 -2.94081 D148 1.34641 -0.00160 0.00021 -0.03398 -0.03365 1.31276 D149 -0.76125 -0.00234 0.00021 -0.04423 -0.04399 -0.80525 D150 0.46216 -0.00105 0.00001 -0.00371 -0.00391 0.45825 D151 -1.66475 0.00039 -0.00009 0.01025 0.01049 -1.65426 D152 2.56437 -0.00215 -0.00006 -0.00315 -0.00363 2.56075 D153 -1.98725 0.00811 -0.00006 0.09912 0.09880 -1.88845 D154 0.14829 0.00374 0.00010 0.06158 0.06189 0.21018 D155 2.18327 0.00746 -0.00002 0.09726 0.09729 2.28056 D156 0.18717 0.00251 -0.00003 0.02786 0.02785 0.21502 D157 2.26874 0.00177 -0.00004 0.01813 0.01822 2.28696 D158 -1.90781 0.00462 -0.00005 0.04387 0.04390 -1.86391 D159 2.23408 -0.00051 0.00004 -0.00065 -0.00055 2.23353 D160 -1.96753 -0.00125 0.00003 -0.01038 -0.01018 -1.97771 D161 0.13911 0.00160 0.00002 0.01535 0.01550 0.15461 D162 -1.96693 0.00166 -0.00002 0.02174 0.02160 -1.94532 D163 0.11464 0.00091 -0.00003 0.01202 0.01198 0.12662 D164 2.22129 0.00377 -0.00004 0.03775 0.03765 2.25894 D165 1.03552 -0.00169 0.00006 -0.01638 -0.01627 1.01924 D166 -3.09665 0.00029 -0.00002 -0.00309 -0.00338 -3.10004 D167 -1.03555 -0.00029 0.00001 -0.00772 -0.00747 -1.04303 D168 -1.16578 0.00105 -0.00011 0.03543 0.03529 -1.13049 D169 0.80002 0.00091 -0.00005 0.01232 0.01232 0.81234 D170 2.90436 0.00169 -0.00004 0.03098 0.03081 2.93518 D171 3.01873 0.00311 -0.00011 0.05491 0.05486 3.07359 D172 -1.29865 0.00297 -0.00005 0.03180 0.03189 -1.26676 D173 0.80568 0.00375 -0.00004 0.05046 0.05039 0.85607 D174 0.96743 0.00264 -0.00008 0.04001 0.04001 1.00744 D175 2.93323 0.00250 -0.00002 0.01690 0.01704 2.95027 D176 -1.24562 0.00328 -0.00001 0.03556 0.03553 -1.21008 D177 -1.24110 -0.00060 0.00000 -0.00893 -0.00915 -1.25025 D178 2.90132 0.00000 -0.00001 0.00556 0.00557 2.90689 D179 0.86722 0.00029 0.00001 -0.00086 -0.00065 0.86657 D180 3.01667 -0.00032 0.00002 -0.00070 -0.00018 3.01649 D181 -1.22619 -0.00127 -0.00001 -0.00525 -0.00606 -1.23225 D182 0.93589 0.00338 0.00003 0.02833 0.02866 0.96455 D183 0.13653 0.00225 -0.00014 0.04078 0.04083 0.17736 D184 -3.02534 0.00385 -0.00008 0.05508 0.05562 -2.96972 D185 1.70429 0.00340 -0.00001 0.04184 0.04102 1.74531 D186 0.76126 -0.00109 0.00003 -0.01566 -0.01561 0.74565 D187 2.83463 -0.00175 0.00002 -0.01918 -0.01919 2.81544 D188 -1.38978 0.00019 0.00000 -0.00527 -0.00526 -1.39504 D189 -3.09494 0.00562 0.00002 0.03198 0.03194 -3.06300 D190 1.07256 -0.00300 -0.00003 -0.01077 -0.01087 1.06169 D191 -1.01480 0.00065 -0.00001 0.01050 0.01062 -1.00418 D192 1.08154 0.00527 0.00003 0.02693 0.02701 1.10855 D193 -1.03415 -0.00335 -0.00002 -0.01582 -0.01580 -1.04995 D194 -3.12151 0.00030 -0.00001 0.00545 0.00569 -3.11582 D195 -1.02047 0.00496 0.00002 0.02971 0.02965 -0.99082 D196 -3.13615 -0.00366 -0.00002 -0.01305 -0.01316 3.13387 D197 1.05967 -0.00001 -0.00001 0.00823 0.00833 1.06800 D198 0.95270 0.00368 0.00000 0.02706 0.02693 0.97964 D199 -1.14409 0.00195 0.00001 0.01841 0.01840 -1.12568 D200 3.10469 0.00121 0.00004 0.01297 0.01293 3.11762 D201 3.10167 -0.00072 0.00002 -0.01246 -0.01245 3.08922 D202 -0.08814 -0.00010 0.00000 -0.00247 -0.00255 -0.09068 D203 -1.09823 -0.00047 0.00002 -0.00975 -0.00970 -1.10793 D204 1.99515 0.00015 0.00000 0.00024 0.00020 1.99535 D205 0.95710 -0.00033 -0.00001 -0.00316 -0.00309 0.95401 D206 -2.23271 0.00028 -0.00003 0.00683 0.00682 -2.22590 D207 2.89773 0.00144 -0.00001 0.01515 0.01507 2.91280 D208 0.80113 0.00389 -0.00008 0.04081 0.04064 0.84178 D209 -1.17566 0.00042 -0.00002 0.00432 0.00420 -1.17146 D210 0.90402 -0.00052 -0.00003 -0.00099 -0.00086 0.90316 D211 -1.19258 0.00194 -0.00009 0.02466 0.02472 -1.16787 D212 3.11381 -0.00153 -0.00003 -0.01182 -0.01172 3.10209 D213 -1.22567 -0.00234 0.00008 -0.02065 -0.02045 -1.24613 D214 2.96091 0.00011 0.00002 0.00500 0.00512 2.96604 D215 0.98412 -0.00335 0.00007 -0.03148 -0.03132 0.95281 D216 -0.87618 -0.00026 0.00002 -0.01303 -0.01299 -0.88917 D217 -2.96693 -0.00063 -0.00001 -0.01183 -0.01148 -2.97842 D218 1.20777 -0.00267 0.00006 -0.02677 -0.02695 1.18082 D219 -2.93439 0.00079 -0.00002 0.00422 0.00385 -2.93054 D220 -0.79158 -0.00313 0.00008 -0.03136 -0.03108 -0.82267 D221 1.20040 0.00108 -0.00004 0.00853 0.00865 1.20905 D222 -1.02957 0.00129 0.00000 0.00275 0.00288 -1.02668 D223 1.01937 -0.00137 0.00002 -0.02025 -0.02013 0.99924 D224 3.11930 -0.00509 0.00002 -0.04829 -0.04809 3.07121 D225 1.04284 0.00167 0.00002 -0.00044 -0.00037 1.04248 D226 3.09178 -0.00099 0.00004 -0.02344 -0.02338 3.06840 D227 -1.09147 -0.00471 0.00004 -0.05148 -0.05134 -1.14281 D228 3.05142 0.00262 -0.00001 0.01375 0.01380 3.06521 D229 -1.18283 -0.00004 0.00002 -0.00925 -0.00922 -1.19205 D230 0.91710 -0.00375 0.00001 -0.03730 -0.03717 0.87993 D231 -1.06631 0.00233 -0.00001 0.03660 0.03652 -1.02979 D232 1.10516 0.00306 -0.00005 0.03135 0.03140 1.13657 D233 -3.09569 0.00018 0.00000 0.01278 0.01274 -3.08295 D234 -0.94819 0.00501 0.00004 0.02541 0.02545 -0.92274 D235 1.08915 -0.00032 0.00003 0.00241 0.00232 1.09146 D236 -3.10833 -0.00107 0.00003 -0.01662 -0.01675 -3.12508 D237 -3.01149 0.00461 0.00000 0.03647 0.03656 -2.97493 D238 -0.97415 -0.00071 -0.00001 0.01348 0.01342 -0.96073 D239 1.11156 -0.00147 -0.00001 -0.00556 -0.00565 1.10591 D240 1.20043 0.00535 0.00007 0.04570 0.04613 1.24656 D241 -3.04542 0.00003 0.00006 0.02270 0.02299 -3.02243 D242 -0.95971 -0.00073 0.00005 0.00366 0.00392 -0.95578 D243 -1.47820 -0.00115 -0.00002 -0.01701 -0.01707 -1.49527 D244 2.69936 -0.00371 -0.00003 -0.04830 -0.04843 2.65093 D245 0.63144 -0.00253 0.00001 -0.03661 -0.03646 0.59498 D246 3.13932 0.00011 0.00000 0.00337 0.00347 -3.14040 D247 0.04474 -0.00021 0.00001 -0.00487 -0.00496 0.03977 D248 1.05245 -0.00121 0.00003 -0.00957 -0.00943 1.04302 D249 3.12776 -0.00003 0.00000 0.00005 0.00004 3.12780 D250 -1.07975 0.00133 -0.00003 0.01090 0.01077 -1.06898 Item Value Threshold Converged? Maximum Force 0.037747 0.000450 NO RMS Force 0.004772 0.000300 NO Maximum Displacement 2.212762 0.001800 NO RMS Displacement 0.562199 0.001200 NO Predicted change in Energy=-3.596539D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:59:38 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.633499 0.533992 2.456836 2 6 0 -3.395318 -1.113174 0.814828 3 6 0 -4.820267 -0.708035 1.219396 4 6 0 -4.885112 -0.408385 2.739739 5 6 0 -3.774431 0.525586 3.150058 6 1 0 -5.477966 -1.555860 1.019419 7 1 0 -5.849399 0.073103 2.931782 8 1 0 -3.907654 1.164675 4.012777 9 1 0 -3.204279 -2.140933 1.111853 10 8 0 -2.357465 -0.315420 1.424720 11 8 0 -3.062749 -0.872217 -0.541378 12 8 0 -5.325233 0.346382 0.416041 13 1 0 -4.713518 1.102754 0.442634 14 8 0 -4.743233 -1.618465 3.491135 15 1 0 -5.616215 -2.039567 3.586681 16 6 0 -1.396570 1.358012 2.685325 17 8 0 -1.482398 2.719185 2.649663 18 8 0 -0.310433 0.827302 2.782270 19 6 0 -2.707900 3.453254 2.463184 20 1 0 -3.140020 3.261665 1.475645 21 1 0 -3.450032 3.229859 3.228913 22 1 0 -2.429163 4.505205 2.533752 23 6 0 -3.241743 -0.510867 -2.830443 24 6 0 -1.070940 -1.348656 -2.159845 25 6 0 -1.540911 -2.748542 -2.554336 26 6 0 -3.044854 -2.858650 -2.136115 27 6 0 -3.649173 -1.475899 -1.711846 28 1 0 -3.555535 -0.949670 -3.779774 29 1 0 -0.974689 -3.472063 -1.953178 30 1 0 -3.614069 -3.190930 -3.004694 31 1 0 -4.734078 -1.534115 -1.619156 32 1 0 -1.213526 -1.298762 -1.082099 33 8 0 -1.818495 -0.338555 -2.818420 34 8 0 0.288511 -1.017050 -2.241379 35 8 0 -1.400786 -3.024003 -3.933275 36 1 0 -0.441847 -3.120820 -4.110547 37 8 0 -3.244182 -3.891355 -1.175622 38 1 0 -2.712084 -3.704062 -0.386743 39 6 0 -3.838702 0.888589 -2.811919 40 8 0 -3.407927 1.651573 -1.759881 41 8 0 -4.582155 1.272739 -3.680369 42 6 0 1.847905 0.580706 -2.986871 43 6 0 2.541526 -0.788284 -1.063536 44 6 0 3.133208 -1.707511 -2.147319 45 6 0 2.210529 -1.792450 -3.404967 46 6 0 1.122247 -0.718085 -3.364435 47 1 0 2.758477 0.682627 -3.596959 48 1 0 3.167799 -2.713107 -1.705167 49 1 0 2.819536 -1.623396 -4.298656 50 1 0 0.602012 -0.624964 -4.315264 51 1 0 1.677173 -1.274287 -0.632364 52 8 0 2.173495 0.509642 -1.595623 53 8 0 3.494242 -0.515559 -0.058820 54 8 0 4.417505 -1.276565 -2.547304 55 1 0 4.977506 -1.271521 -1.745350 56 8 0 1.535529 -3.050798 -3.496839 57 1 0 2.180015 -3.738941 -3.738474 58 6 0 1.010569 1.836811 -3.207733 59 8 0 1.396827 3.000911 -2.598938 60 8 0 0.016960 1.832678 -3.897117 61 6 0 2.654773 3.205377 -1.920513 62 1 0 3.491992 2.777436 -2.477125 63 1 0 2.777583 4.288549 -1.861521 64 1 0 2.643882 2.786650 -0.916933 65 6 0 4.609884 -0.757195 1.980129 66 6 0 3.638096 1.293245 2.815829 67 6 0 2.280421 0.927795 2.194918 68 6 0 2.157011 -0.588927 2.100164 69 6 0 3.326736 -1.118266 1.231745 70 1 0 4.602596 -1.250987 2.961378 71 1 0 2.233188 1.345534 1.194622 72 1 0 2.278814 -1.024048 3.098080 73 1 0 3.249790 -2.206567 1.134976 74 1 0 3.853945 2.357136 2.686537 75 8 0 4.727022 0.654849 2.155033 76 8 0 3.529462 0.928341 4.171792 77 1 0 4.281699 1.308281 4.658585 78 8 0 1.194044 1.528232 2.892213 79 1 0 1.217426 1.228935 3.821194 80 8 0 0.864474 -0.985905 1.610900 81 1 0 0.268029 -1.025088 2.382683 82 6 0 5.850593 -1.237245 1.228738 83 8 0 6.954520 -0.850810 1.873315 84 8 0 5.828817 -1.908637 0.217296 85 6 0 8.199441 -1.239908 1.265862 86 1 0 8.279972 -0.823540 0.258648 87 1 0 8.983782 -0.835851 1.905823 88 1 0 8.275942 -2.328910 1.212309 89 6 0 -3.685383 3.061219 -1.912816 90 1 0 -3.410241 3.535368 -0.969847 91 1 0 -3.084646 3.471191 -2.730057 92 1 0 -4.741939 3.233595 -2.118762 93 19 0 -0.780849 1.182369 -0.521640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0738191 0.0438529 0.0360589 Leave Link 202 at Thu Oct 23 04:59:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9560.0869894912 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:59:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.76D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 795 795 796 798 798 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:59:41 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:59:41 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.025841 0.015735 -0.078519 Rot= 0.999990 0.004250 0.001258 0.001090 Ang= 0.52 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.62871236396 Leave Link 401 at Thu Oct 23 05:00:02 2014, MaxMem= 1048576000 cpu: 165.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.15004309318 DIIS: error= 9.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.15004309318 IErMin= 1 ErrMin= 9.32D-03 ErrMax= 9.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-01 BMatP= 3.69D-01 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.896 Goal= None Shift= 0.000 GapD= 0.896 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.44D-03 MaxDP=1.04D-01 OVMax= 3.17D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-03 CP: 9.95D-01 E= -3495.74853610745 Delta-E= -0.598493014266 Rises=F Damp=F DIIS: error= 7.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.74853610745 IErMin= 2 ErrMin= 7.02D-03 ErrMax= 7.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-01 BMatP= 3.69D-01 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.02D-02 Coeff-Com: 0.225D+00 0.775D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.210D+00 0.790D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=9.75D-04 MaxDP=1.21D-01 DE=-5.98D-01 OVMax= 2.09D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.69D-04 CP: 9.92D-01 6.95D-01 E= -3495.63327123610 Delta-E= 0.115264871347 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.74853610745 IErMin= 2 ErrMin= 7.02D-03 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-01 BMatP= 1.02D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.654D+00 0.346D+00 Coeff: 0.000D+00 0.654D+00 0.346D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.70D-04 MaxDP=7.99D-02 DE= 1.15D-01 OVMax= 1.28D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-04 CP: 9.93D-01 8.62D-01 5.79D-01 E= -3495.82667455932 Delta-E= -0.193403323219 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.82667455932 IErMin= 4 ErrMin= 2.15D-03 ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-03 BMatP= 1.02D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: -0.293D-01 0.330D+00 0.118D+00 0.581D+00 Coeff-En: 0.000D+00 0.768D-01 0.000D+00 0.923D+00 Coeff: -0.287D-01 0.325D+00 0.116D+00 0.588D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.78D-02 DE=-1.93D-01 OVMax= 3.64D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 6.83D-05 CP: 9.93D-01 9.13D-01 4.77D-01 7.94D-01 E= -3495.83345922807 Delta-E= -0.006784668754 Rises=F Damp=F DIIS: error= 7.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.83345922807 IErMin= 5 ErrMin= 7.26D-04 ErrMax= 7.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-04 BMatP= 9.21D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03 Coeff-Com: -0.746D-02 0.741D-01-0.178D-01 0.352D+00 0.599D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.741D-02 0.735D-01-0.176D-01 0.349D+00 0.602D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=5.95D-03 DE=-6.78D-03 OVMax= 7.66D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 9.93D-01 9.15D-01 4.69D-01 9.00D-01 7.32D-01 E= -3495.83411348120 Delta-E= -0.000654253130 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.83411348120 IErMin= 6 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 9.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.193D-02 0.173D-01-0.154D-01 0.137D+00 0.321D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D-02 0.173D-01-0.154D-01 0.137D+00 0.320D+00 0.543D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.33D-03 DE=-6.54D-04 OVMax= 2.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.90D-06 CP: 9.93D-01 9.14D-01 4.73D-01 9.18D-01 7.83D-01 CP: 7.66D-01 E= -3495.83416136614 Delta-E= -0.000047884940 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.83416136614 IErMin= 7 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-06 BMatP= 5.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04-0.480D-03-0.441D-02 0.180D-01 0.819D-01 0.268D+00 Coeff-Com: 0.637D+00 Coeff: -0.957D-04-0.480D-03-0.441D-02 0.180D-01 0.819D-01 0.268D+00 Coeff: 0.637D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=3.14D-04 DE=-4.79D-05 OVMax= 1.42D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 9.93D-01 9.13D-01 4.74D-01 9.25D-01 8.00D-01 CP: 8.37D-01 9.20D-01 E= -3495.83416553304 Delta-E= -0.000004166897 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.83416553304 IErMin= 8 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 5.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.199D-02-0.125D-02-0.444D-02 0.155D-01 0.105D+00 Coeff-Com: 0.383D+00 0.504D+00 Coeff: 0.139D-03-0.199D-02-0.125D-02-0.444D-02 0.155D-01 0.105D+00 Coeff: 0.383D+00 0.504D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.40D-04 DE=-4.17D-06 OVMax= 5.81D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 9.93D-01 9.13D-01 4.75D-01 9.27D-01 8.08D-01 CP: 8.66D-01 1.00D+00 9.06D-01 E= -3495.83416658097 Delta-E= -0.000001047931 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.83416658097 IErMin= 9 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D-04-0.907D-03 0.161D-03-0.784D-02-0.110D-01 0.157D-02 Coeff-Com: 0.855D-01 0.291D+00 0.641D+00 Coeff: 0.975D-04-0.907D-03 0.161D-03-0.784D-02-0.110D-01 0.157D-02 Coeff: 0.855D-01 0.291D+00 0.641D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.86D-05 DE=-1.05D-06 OVMax= 4.62D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.72D-07 CP: 9.93D-01 9.13D-01 4.75D-01 9.30D-01 8.13D-01 CP: 8.86D-01 1.07D+00 1.07D+00 9.72D-01 E= -3495.83416685118 Delta-E= -0.000000270207 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.83416685118 IErMin=10 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-04-0.188D-03 0.262D-03-0.447D-02-0.102D-01-0.178D-01 Coeff-Com: -0.155D-01 0.822D-01 0.373D+00 0.593D+00 Coeff: 0.391D-04-0.188D-03 0.262D-03-0.447D-02-0.102D-01-0.178D-01 Coeff: -0.155D-01 0.822D-01 0.373D+00 0.593D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=4.03D-05 DE=-2.70D-07 OVMax= 2.17D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 9.93D-01 9.13D-01 4.75D-01 9.31D-01 8.15D-01 CP: 8.94D-01 1.10D+00 1.14D+00 1.10D+00 9.70D-01 E= -3495.83416690446 Delta-E= -0.000000053278 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.83416690446 IErMin=11 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-09 BMatP= 4.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-05 0.105D-03 0.981D-04-0.101D-02-0.381D-02-0.115D-01 Coeff-Com: -0.306D-01-0.205D-01 0.702D-01 0.342D+00 0.655D+00 Coeff: 0.313D-05 0.105D-03 0.981D-04-0.101D-02-0.381D-02-0.115D-01 Coeff: -0.306D-01-0.205D-01 0.702D-01 0.342D+00 0.655D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=2.19D-05 DE=-5.33D-08 OVMax= 1.16D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 9.87D-08 CP: 9.93D-01 9.13D-01 4.75D-01 9.31D-01 8.16D-01 CP: 8.99D-01 1.11D+00 1.18D+00 1.17D+00 1.08D+00 CP: 8.55D-01 E= -3495.83416691395 Delta-E= -0.000000009497 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.83416691395 IErMin=12 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 7.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-05 0.975D-04 0.151D-04 0.112D-03-0.542D-03-0.364D-02 Coeff-Com: -0.150D-01-0.235D-01-0.180D-01 0.104D+00 0.409D+00 0.548D+00 Coeff: -0.484D-05 0.975D-04 0.151D-04 0.112D-03-0.542D-03-0.364D-02 Coeff: -0.150D-01-0.235D-01-0.180D-01 0.104D+00 0.409D+00 0.548D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.66D-08 MaxDP=6.50D-06 DE=-9.50D-09 OVMax= 3.37D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 9.93D-01 9.13D-01 4.75D-01 9.32D-01 8.16D-01 CP: 9.00D-01 1.11D+00 1.19D+00 1.19D+00 1.12D+00 CP: 9.74D-01 7.54D-01 E= -3495.83416691563 Delta-E= -0.000000001679 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.83416691563 IErMin=13 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-05 0.349D-04-0.450D-05 0.192D-03 0.276D-03-0.252D-03 Coeff-Com: -0.352D-02-0.927D-02-0.211D-01 0.659D-02 0.141D+00 0.332D+00 Coeff-Com: 0.554D+00 Coeff: -0.278D-05 0.349D-04-0.450D-05 0.192D-03 0.276D-03-0.252D-03 Coeff: -0.352D-02-0.927D-02-0.211D-01 0.659D-02 0.141D+00 0.332D+00 Coeff: 0.554D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=1.82D-06 DE=-1.68D-09 OVMax= 9.31D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 9.93D-01 9.13D-01 4.75D-01 9.32D-01 8.16D-01 CP: 9.01D-01 1.12D+00 1.19D+00 1.19D+00 1.14D+00 CP: 9.92D-01 8.05D-01 6.61D-01 E= -3495.83416691543 Delta-E= 0.000000000202 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3495.83416691563 IErMin=14 ErrMin= 7.06D-08 ErrMax= 7.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-06 0.385D-05-0.341D-05 0.824D-04 0.204D-03 0.294D-03 Coeff-Com: 0.700D-04-0.172D-02-0.930D-02-0.120D-01 0.126D-01 0.886D-01 Coeff-Com: 0.286D+00 0.635D+00 Coeff: -0.668D-06 0.385D-05-0.341D-05 0.824D-04 0.204D-03 0.294D-03 Coeff: 0.700D-04-0.172D-02-0.930D-02-0.120D-01 0.126D-01 0.886D-01 Coeff: 0.286D+00 0.635D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=7.90D-07 DE= 2.02D-10 OVMax= 3.50D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.00D-09 CP: 9.93D-01 9.13D-01 4.75D-01 9.32D-01 8.16D-01 CP: 9.01D-01 1.12D+00 1.20D+00 1.20D+00 1.14D+00 CP: 1.00D+00 8.30D-01 7.32D-01 7.30D-01 E= -3495.83416691539 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3495.83416691563 IErMin=15 ErrMin= 1.65D-08 ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-06-0.323D-06-0.153D-05 0.302D-04 0.890D-04 0.180D-03 Coeff-Com: 0.316D-03-0.178D-03-0.335D-02-0.660D-02-0.354D-02 0.213D-01 Coeff-Com: 0.107D+00 0.321D+00 0.563D+00 Coeff: -0.174D-06-0.323D-06-0.153D-05 0.302D-04 0.890D-04 0.180D-03 Coeff: 0.316D-03-0.178D-03-0.335D-02-0.660D-02-0.354D-02 0.213D-01 Coeff: 0.107D+00 0.321D+00 0.563D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.98D-09 MaxDP=1.36D-07 DE= 3.64D-11 OVMax= 3.52D-07 SCF Done: E(RB3LYP) = -3495.83416692 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0072 KE= 3.470775680709D+03 PE=-2.729005435392D+04 EE= 1.076335751681D+04 Leave Link 502 at Thu Oct 23 05:08:14 2014, MaxMem= 1048576000 cpu: 3920.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:08:15 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:08:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:09:56 2014, MaxMem= 1048576000 cpu: 804.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69615122D-01 9.61762179D-01 2.55916911D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223861 0.010411279 -0.003571150 2 6 0.005128723 0.002764725 -0.007043639 3 6 -0.000870889 0.005175357 -0.001995239 4 6 0.003979402 -0.002845226 0.003214981 5 6 -0.009156808 -0.001584214 -0.002006120 6 1 -0.000801231 -0.001550074 -0.001075993 7 1 -0.001581292 0.000223032 0.000133621 8 1 -0.000464443 0.001531803 0.000072157 9 1 0.000392914 -0.005383104 0.001648629 10 8 -0.002601527 -0.005269889 -0.008535067 11 8 -0.010280724 -0.005071717 0.009978370 12 8 0.001001893 0.002221575 0.002856018 13 1 -0.000803681 -0.003767257 0.000051495 14 8 -0.002215434 -0.001473904 0.000229725 15 1 0.002058626 0.001405025 -0.001217535 16 6 -0.017709746 -0.009543869 -0.008174706 17 8 0.006141931 -0.001411409 0.007942789 18 8 -0.250791292 -0.081805110 0.018033795 19 6 -0.001004272 0.000026296 0.000765659 20 1 -0.000224971 -0.001263792 -0.000432570 21 1 0.000657247 -0.000774820 0.000951523 22 1 0.001671121 -0.000598947 -0.000345911 23 6 0.004695803 -0.002596046 -0.000992152 24 6 0.009449566 -0.005559527 -0.006250825 25 6 0.002910729 0.001252931 -0.006327498 26 6 0.002671491 -0.003829763 0.010708680 27 6 0.000982943 -0.000861612 -0.000613781 28 1 0.000478087 0.000412793 -0.003012652 29 1 0.000412707 -0.000539769 0.000843786 30 1 0.000494947 0.000909123 -0.003098722 31 1 -0.002155227 -0.001679062 0.001028302 32 1 -0.000006820 -0.000950257 0.000326500 33 8 0.002805055 0.004578141 0.002881033 34 8 -0.010358130 0.001326715 -0.003076411 35 8 0.000431363 0.001901334 0.000431073 36 1 -0.002360634 -0.000415579 0.002571049 37 8 -0.005369533 0.005945658 0.002102336 38 1 0.002311911 -0.000242973 -0.001360970 39 6 -0.004763613 -0.002789229 -0.001991397 40 8 0.001773234 0.003349145 -0.005751412 41 8 0.002001919 0.004329075 0.007006060 42 6 0.002776717 -0.001972611 0.005501045 43 6 0.009144140 0.001923777 0.002727822 44 6 0.001700266 -0.000249273 -0.000662164 45 6 -0.002036480 -0.005315043 0.000061205 46 6 0.002956245 -0.002390080 -0.001607949 47 1 0.001650959 -0.001797201 0.000639985 48 1 0.001228766 -0.001675390 0.000604214 49 1 0.003831107 0.000201649 0.000132554 50 1 -0.005905678 -0.001212140 0.000338958 51 1 -0.004043240 0.002026373 0.003057763 52 8 0.002224760 -0.000107798 0.008426268 53 8 -0.009746951 0.005613277 -0.002998926 54 8 -0.001396624 0.000899481 -0.000945401 55 1 -0.001822026 -0.000480611 -0.000413538 56 8 0.000347056 -0.001172295 -0.001747340 57 1 -0.001326179 0.002427878 0.000733672 58 6 0.003410578 0.009901909 0.001912046 59 8 -0.008390504 -0.008726744 -0.002061990 60 8 0.001236397 0.002520771 0.003690979 61 6 0.004424230 0.001904768 -0.001445681 62 1 -0.000615980 -0.000664528 -0.000564646 63 1 -0.001238268 -0.000159205 -0.002164057 64 1 -0.001184248 -0.001899933 0.000849864 65 6 -0.001313969 0.001433277 0.002804537 66 6 0.003240126 -0.005933308 -0.004976890 67 6 0.005613200 0.015142656 0.012089710 68 6 -0.005425531 -0.004354144 -0.005562946 69 6 -0.002764840 -0.001200710 -0.000556313 70 1 0.000351948 -0.001069475 0.000884494 71 1 0.001374273 0.002014002 -0.005732503 72 1 0.003485833 -0.000833184 0.001041537 73 1 -0.000409300 -0.001594043 -0.000281994 74 1 -0.000813343 0.001221719 0.002093961 75 8 0.001847382 0.001421259 0.000360705 76 8 0.004706021 0.000773918 0.002701698 77 1 -0.001556181 -0.001681352 -0.001283340 78 8 0.238081778 0.093527600 0.002817673 79 1 0.007318728 0.003524567 -0.005905367 80 8 0.010973411 -0.012205791 -0.008231653 81 1 0.002735173 0.005690032 -0.009596628 82 6 0.001315890 0.002562235 0.003455108 83 8 -0.001297532 -0.001241442 -0.002612771 84 8 0.003999156 -0.001620863 -0.000728844 85 6 0.004529716 -0.001054790 -0.001347305 86 1 -0.000533620 0.000001727 0.000083573 87 1 -0.001038194 0.000324550 0.000483207 88 1 -0.000598246 0.000110621 -0.000016780 89 6 -0.002862594 0.004142297 -0.001747870 90 1 0.001073399 -0.000518161 0.001178151 91 1 -0.000418104 -0.000277602 0.000100749 92 1 -0.000840581 -0.000885363 -0.000387466 93 19 0.003293473 -0.002974119 -0.002094946 ------------------------------------------------------------------- Cartesian Forces: Max 0.250791292 RMS 0.022380940 Leave Link 716 at Thu Oct 23 05:09:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 2.630551449 RMS 0.218242568 Search for a local minimum. Step number 5 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21824D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 DE= 1.65D-01 DEPred=-3.60D-02 R=-4.60D+00 Trust test=-4.60D+00 RLast= 6.12D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49253. Iteration 1 RMS(Cart)= 0.23125875 RMS(Int)= 0.00442805 Iteration 2 RMS(Cart)= 0.04983537 RMS(Int)= 0.00017959 Iteration 3 RMS(Cart)= 0.00061281 RMS(Int)= 0.00006577 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006577 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52288 -0.06726 -0.00227 0.00000 -0.00227 2.52060 R2 2.57929 0.08795 0.00629 0.00000 0.00629 2.58558 R3 2.84164 -0.26433 -0.00658 0.00000 -0.00658 2.83506 R4 2.90200 0.07924 0.00802 0.00000 0.00802 2.91002 R5 2.05365 0.00561 0.01296 0.00000 0.01296 2.06661 R6 2.72902 -0.07908 0.00787 0.00000 0.00787 2.73688 R7 2.67779 0.08012 0.01127 0.00000 0.01127 2.68905 R8 2.93087 -0.07555 0.00820 0.00000 0.00821 2.93908 R9 2.06263 0.00189 0.00787 0.00000 0.00787 2.07050 R10 2.68059 -0.00287 -0.00473 0.00000 -0.00473 2.67586 R11 2.84984 -0.16293 -0.00356 0.00000 -0.00356 2.84628 R12 2.06885 0.00151 0.00764 0.00000 0.00764 2.07649 R13 2.70503 -0.00047 -0.00661 0.00000 -0.00661 2.69841 R14 2.04446 0.00102 0.00507 0.00000 0.00507 2.04953 R15 2.72430 -0.14493 0.00128 0.00000 0.00128 2.72558 R16 1.83897 -0.00343 -0.00596 0.00000 -0.00596 1.83301 R17 1.84048 -0.00257 -0.00735 0.00000 -0.00735 1.83312 R18 2.57823 -0.00471 0.01077 0.00000 0.01077 2.58900 R19 2.29175 -0.18737 0.00391 0.00000 0.00391 2.29566 R20 2.72244 -0.00238 -0.00865 0.00000 -0.00865 2.71379 R21 2.06894 0.00070 -0.00028 0.00000 -0.00028 2.06866 R22 2.05885 0.00038 0.00278 0.00000 0.00278 2.06163 R23 2.06082 -0.00017 0.00177 0.00000 0.00177 2.06259 R24 2.89600 0.18085 0.02211 0.00000 0.02214 2.91814 R25 2.06339 0.00232 0.00939 0.00000 0.00939 2.07278 R26 2.70928 0.23503 0.00478 0.00000 0.00477 2.71405 R27 2.87535 0.00831 0.00918 0.00000 0.00918 2.88454 R28 2.88836 0.04182 0.01058 0.00000 0.01056 2.89892 R29 2.05656 0.00028 0.01084 0.00000 0.01084 2.06740 R30 2.68106 0.02313 0.00363 0.00000 0.00360 2.68465 R31 2.64880 0.27856 0.00334 0.00000 0.00334 2.65214 R32 2.95721 0.03047 0.00666 0.00000 0.00667 2.96389 R33 2.07481 0.00103 0.00695 0.00000 0.00695 2.08177 R34 2.67046 -0.00341 -0.00337 0.00000 -0.00337 2.66710 R35 2.96224 -0.01406 0.00116 0.00000 0.00119 2.96342 R36 2.06045 0.00193 0.00908 0.00000 0.00908 2.06953 R37 2.69162 -0.00320 -0.00711 0.00000 -0.00711 2.68451 R38 2.06058 0.00232 0.00829 0.00000 0.00829 2.06886 R39 2.70287 0.18384 0.00053 0.00000 0.00053 2.70340 R40 1.85189 -0.00273 -0.00562 0.00000 -0.00562 1.84627 R41 1.83268 0.00012 -0.00423 0.00000 -0.00423 1.82845 R42 2.58727 -0.00225 -0.00031 0.00000 -0.00031 2.58696 R43 2.27906 -0.00490 -0.00047 0.00000 -0.00047 2.27859 R44 2.73029 0.00307 -0.01365 0.00000 -0.01365 2.71665 R45 2.90059 0.22558 -0.00094 0.00000 -0.00097 2.89962 R46 2.08019 0.00084 0.00707 0.00000 0.00707 2.08726 R47 2.70345 0.14976 -0.00496 0.00000 -0.00497 2.69848 R48 2.88312 -0.00031 -0.00862 0.00000 -0.00862 2.87451 R49 2.90898 -0.05142 0.00848 0.00000 0.00850 2.91748 R50 2.04336 0.00354 0.01456 0.00000 0.01456 2.05792 R51 2.74054 0.02885 -0.00433 0.00000 -0.00430 2.73624 R52 2.66679 0.18276 0.00422 0.00000 0.00422 2.67101 R53 2.95198 -0.08642 0.00733 0.00000 0.00734 2.95932 R54 2.07691 0.00181 0.00637 0.00000 0.00637 2.08328 R55 2.66921 -0.00241 -0.00056 0.00000 -0.00056 2.66865 R56 2.89089 -0.01747 0.01596 0.00000 0.01594 2.90683 R57 2.06849 0.00205 0.00865 0.00000 0.00865 2.07714 R58 2.70403 -0.00058 -0.00603 0.00000 -0.00603 2.69800 R59 2.05572 0.00242 0.00873 0.00000 0.00873 2.06445 R60 2.71021 -0.08814 -0.00844 0.00000 -0.00844 2.70176 R61 1.84841 -0.00138 -0.00739 0.00000 -0.00739 1.84103 R62 1.83925 -0.00278 -0.00652 0.00000 -0.00652 1.83273 R63 2.58758 -0.01249 0.01079 0.00000 0.01079 2.59837 R64 2.28534 -0.00313 0.00678 0.00000 0.00678 2.29212 R65 6.22537 -0.00291 0.02670 0.00000 0.02670 6.25207 R66 2.72835 -0.00048 -0.00917 0.00000 -0.00917 2.71918 R67 2.06481 0.00007 0.00080 0.00000 0.00080 2.06561 R68 2.06303 -0.00041 0.00125 0.00000 0.00125 2.06427 R69 2.05505 0.00153 0.00385 0.00000 0.00385 2.05889 R70 2.88882 0.04969 0.00878 0.00000 0.00878 2.89760 R71 2.07589 0.00127 0.00706 0.00000 0.00706 2.08295 R72 2.69787 -0.10815 -0.00089 0.00000 -0.00086 2.69700 R73 2.88726 0.00580 -0.00114 0.00000 -0.00114 2.88612 R74 2.90451 -0.04948 0.00918 0.00000 0.00918 2.91368 R75 2.06592 0.00078 0.00793 0.00000 0.00793 2.07385 R76 2.69242 -0.17286 -0.00255 0.00000 -0.00256 2.68986 R77 2.66149 0.00135 -0.00257 0.00000 -0.00257 2.65892 R78 2.88123 0.23557 0.00934 0.00000 0.00932 2.89055 R79 2.05044 0.00600 0.01039 0.00000 0.01039 2.06084 R80 2.69043 -0.14784 -0.00711 0.00000 -0.00711 2.68332 R81 2.92914 -0.01591 0.00047 0.00000 0.00048 2.92962 R82 2.07009 0.00167 0.00868 0.00000 0.00868 2.07877 R83 2.71728 -0.00446 -0.00931 0.00000 -0.00931 2.70798 R84 2.06982 0.00164 0.00675 0.00000 0.00675 2.07657 R85 1.83914 -0.00250 -0.00722 0.00000 -0.00722 1.83193 R86 1.84491 -0.00653 -0.00723 0.00000 -0.00723 1.83768 R87 1.84472 -0.00949 -0.00807 0.00000 -0.00807 1.83664 R88 2.52366 -0.00130 0.00954 0.00000 0.00954 2.53321 R89 2.29449 0.00143 0.00108 0.00000 0.00108 2.29556 R90 2.71899 0.00255 -0.00993 0.00000 -0.00993 2.70907 R91 2.06519 -0.00011 0.00092 0.00000 0.00092 2.06611 R92 2.05972 -0.00034 0.00142 0.00000 0.00142 2.06114 R93 2.06547 -0.00016 0.00092 0.00000 0.00092 2.06638 R94 2.06120 0.00106 0.00040 0.00000 0.00040 2.06159 R95 2.06737 -0.00041 0.00153 0.00000 0.00153 2.06890 R96 2.06009 0.00075 0.00292 0.00000 0.00292 2.06301 A1 2.16707 0.17844 0.00502 0.00000 0.00503 2.17210 A2 2.24916 -0.11196 -0.01800 0.00000 -0.01800 2.23116 A3 1.86457 -0.06866 0.01329 0.00000 0.01329 1.87786 A4 1.91836 0.01894 0.00541 0.00000 0.00544 1.92380 A5 1.99309 -0.04073 0.00306 0.00000 0.00310 1.99619 A6 2.00982 -0.34669 -0.00033 0.00000 -0.00025 2.00957 A7 1.85528 -0.00036 -0.00479 0.00000 -0.00483 1.85046 A8 1.96183 0.05296 -0.01912 0.00000 -0.01914 1.94269 A9 1.71287 0.36694 0.01532 0.00000 0.01533 1.72820 A10 1.92625 0.10868 0.00228 0.00000 0.00231 1.92856 A11 1.88171 -0.01897 0.00622 0.00000 0.00625 1.88796 A12 1.95759 -0.05595 0.00309 0.00000 0.00307 1.96066 A13 1.88019 -0.06989 0.00634 0.00000 0.00639 1.88657 A14 1.97868 0.00403 -0.00373 0.00000 -0.00373 1.97495 A15 1.83291 0.02347 -0.01438 0.00000 -0.01439 1.81852 A16 1.93433 -0.02283 0.00365 0.00000 0.00368 1.93801 A17 1.86895 0.02035 0.00942 0.00000 0.00941 1.87836 A18 1.92527 -0.00894 -0.00175 0.00000 -0.00175 1.92352 A19 1.90562 0.01591 -0.00091 0.00000 -0.00086 1.90476 A20 1.88360 -0.00012 -0.00740 0.00000 -0.00741 1.87618 A21 1.94659 -0.00460 -0.00302 0.00000 -0.00300 1.94359 A22 2.08521 -0.05024 0.00203 0.00000 0.00204 2.08725 A23 2.11248 0.02567 0.00335 0.00000 0.00335 2.11583 A24 2.08531 0.02421 -0.00536 0.00000 -0.00536 2.07995 A25 2.11506 -0.13253 -0.00466 0.00000 -0.00466 2.11041 A26 2.22734 -1.74743 -0.06068 0.00000 -0.06068 2.16666 A27 1.91612 -0.00270 -0.00278 0.00000 -0.00278 1.91334 A28 1.90515 -0.00151 -0.00665 0.00000 -0.00665 1.89851 A29 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D150 0.45825 0.00797 0.00192 0.00000 0.00197 0.46022 D151 -1.65426 -0.20729 -0.00517 0.00000 -0.00525 -1.65951 D152 2.56075 -0.78907 0.00179 0.00000 0.00189 2.56264 D153 -1.88845 -0.49788 -0.04866 0.00000 -0.04860 -1.93705 D154 0.21018 -0.41247 -0.03048 0.00000 -0.03054 0.17964 D155 2.28056 -0.16415 -0.04792 0.00000 -0.04793 2.23263 D156 0.21502 -0.29050 -0.01372 0.00000 -0.01372 0.20129 D157 2.28696 -0.25415 -0.00898 0.00000 -0.00901 2.27795 D158 -1.86391 -0.25426 -0.02162 0.00000 -0.02164 -1.88555 D159 2.23353 -0.03660 0.00027 0.00000 0.00025 2.23379 D160 -1.97771 -0.00026 0.00501 0.00000 0.00497 -1.97274 D161 0.15461 -0.00037 -0.00763 0.00000 -0.00766 0.14694 D162 -1.94532 -0.07207 -0.01064 0.00000 -0.01061 -1.95593 D163 0.12662 -0.03572 -0.00590 0.00000 -0.00589 0.12073 D164 2.25894 -0.03583 -0.01854 0.00000 -0.01853 2.24041 D165 1.01924 -0.04229 0.00801 0.00000 0.00800 1.02725 D166 -3.10004 0.04843 0.00167 0.00000 0.00174 -3.09830 D167 -1.04303 -0.00606 0.00368 0.00000 0.00362 -1.03941 D168 -1.13049 -0.74691 -0.01738 0.00000 -0.01737 -1.14786 D169 0.81234 -0.00492 -0.00607 0.00000 -0.00608 0.80626 D170 2.93518 -0.15458 -0.01518 0.00000 -0.01515 2.92003 D171 3.07359 -0.57579 -0.02702 0.00000 -0.02704 3.04655 D172 -1.26676 0.16620 -0.01571 0.00000 -0.01575 -1.28250 D173 0.85607 0.01654 -0.02482 0.00000 -0.02481 0.83126 D174 1.00744 -0.55255 -0.01971 0.00000 -0.01972 0.98771 D175 2.95027 0.18943 -0.00839 0.00000 -0.00843 2.94184 D176 -1.21008 0.03977 -0.01750 0.00000 -0.01750 -1.22758 D177 -1.25025 0.09573 0.00451 0.00000 0.00457 -1.24569 D178 2.90689 -0.03824 -0.00275 0.00000 -0.00275 2.90414 D179 0.86657 -0.05739 0.00032 0.00000 0.00027 0.86684 D180 3.01649 -0.60631 0.00009 0.00000 -0.00004 3.01645 D181 -1.23225 -0.66797 0.00298 0.00000 0.00319 -1.22906 D182 0.96455 -0.49481 -0.01411 0.00000 -0.01419 0.95036 D183 0.17736 0.00765 -0.02011 0.00000 -0.02016 0.15720 D184 -2.96972 0.00363 -0.02740 0.00000 -0.02755 -2.99727 D185 1.74531 -0.00496 -0.02020 0.00000 -0.02000 1.72532 D186 0.74565 -0.00051 0.00769 0.00000 0.00768 0.75333 D187 2.81544 -0.00114 0.00945 0.00000 0.00946 2.82490 D188 -1.39504 0.00013 0.00259 0.00000 0.00259 -1.39245 D189 -3.06300 -0.05415 -0.01573 0.00000 -0.01572 -3.07872 D190 1.06169 0.05381 0.00535 0.00000 0.00537 1.06706 D191 -1.00418 -0.05350 -0.00523 0.00000 -0.00526 -1.00945 D192 1.10855 -0.13222 -0.01330 0.00000 -0.01331 1.09523 D193 -1.04995 -0.02426 0.00778 0.00000 0.00777 -1.04217 D194 -3.11582 -0.13157 -0.00280 0.00000 -0.00286 -3.11868 D195 -0.99082 -0.06176 -0.01460 0.00000 -0.01458 -1.00540 D196 3.13387 0.04620 0.00648 0.00000 0.00651 3.14038 D197 1.06800 -0.06111 -0.00410 0.00000 -0.00413 1.06387 D198 0.97964 -0.00325 -0.01327 0.00000 -0.01324 0.96640 D199 -1.12568 -0.05321 -0.00906 0.00000 -0.00906 -1.13475 D200 3.11762 -0.02950 -0.00637 0.00000 -0.00635 3.11127 D201 3.08922 0.01536 0.00613 0.00000 0.00613 3.09536 D202 -0.09068 0.01502 0.00125 0.00000 0.00127 -0.08941 D203 -1.10793 -0.00571 0.00478 0.00000 0.00477 -1.10316 D204 1.99535 -0.00605 -0.00010 0.00000 -0.00009 1.99526 D205 0.95401 -0.01031 0.00152 0.00000 0.00150 0.95551 D206 -2.22590 -0.01065 -0.00336 0.00000 -0.00336 -2.22926 D207 2.91280 -0.00872 -0.00742 0.00000 -0.00740 2.90539 D208 0.84178 -0.02081 -0.02002 0.00000 -0.02000 0.82178 D209 -1.17146 0.07088 -0.00207 0.00000 -0.00205 -1.17350 D210 0.90316 0.02944 0.00042 0.00000 0.00038 0.90354 D211 -1.16787 0.01735 -0.01217 0.00000 -0.01221 -1.18008 D212 3.10209 0.10905 0.00577 0.00000 0.00574 3.10783 D213 -1.24613 -0.00350 0.01007 0.00000 0.01005 -1.23608 D214 2.96604 -0.01559 -0.00252 0.00000 -0.00255 2.96349 D215 0.95281 0.07610 0.01542 0.00000 0.01540 0.96821 D216 -0.88917 0.02945 0.00640 0.00000 0.00639 -0.88278 D217 -2.97842 0.04010 0.00566 0.00000 0.00557 -2.97285 D218 1.18082 0.03386 0.01327 0.00000 0.01334 1.19416 D219 -2.93054 -0.01337 -0.00189 0.00000 -0.00180 -2.93235 D220 -0.82267 0.00580 0.01531 0.00000 0.01526 -0.80741 D221 1.20905 0.00620 -0.00426 0.00000 -0.00430 1.20475 D222 -1.02668 -0.01834 -0.00142 0.00000 -0.00145 -1.02814 D223 0.99924 -0.07341 0.00992 0.00000 0.00989 1.00913 D224 3.07121 -0.04151 0.02369 0.00000 0.02364 3.09485 D225 1.04248 0.02892 0.00018 0.00000 0.00017 1.04265 D226 3.06840 -0.02614 0.01152 0.00000 0.01151 3.07992 D227 -1.14281 0.00575 0.02528 0.00000 0.02526 -1.11755 D228 3.06521 0.10852 -0.00680 0.00000 -0.00681 3.05840 D229 -1.19205 0.05345 0.00454 0.00000 0.00453 -1.18751 D230 0.87993 0.08535 0.01831 0.00000 0.01828 0.89820 D231 -1.02979 -0.03713 -0.01799 0.00000 -0.01797 -1.04776 D232 1.13657 0.00392 -0.01547 0.00000 -0.01549 1.12107 D233 -3.08295 0.04302 -0.00628 0.00000 -0.00626 -3.08922 D234 -0.92274 -0.02075 -0.01254 0.00000 -0.01254 -0.93528 D235 1.09146 -0.07492 -0.00114 0.00000 -0.00111 1.09035 D236 -3.12508 -0.14265 0.00825 0.00000 0.00829 -3.11679 D237 -2.97493 0.05359 -0.01800 0.00000 -0.01803 -2.99296 D238 -0.96073 -0.00058 -0.00661 0.00000 -0.00660 -0.96733 D239 1.10591 -0.06830 0.00278 0.00000 0.00280 1.10872 D240 1.24656 0.03846 -0.02272 0.00000 -0.02281 1.22374 D241 -3.02243 -0.01570 -0.01132 0.00000 -0.01138 -3.03381 D242 -0.95578 -0.08343 -0.00193 0.00000 -0.00198 -0.95777 D243 -1.49527 -0.03040 0.00841 0.00000 0.00841 -1.48686 D244 2.65093 0.04008 0.02385 0.00000 0.02388 2.67481 D245 0.59498 0.00114 0.01796 0.00000 0.01792 0.61291 D246 -3.14040 -0.00010 -0.00171 0.00000 -0.00173 3.14105 D247 0.03977 -0.00001 0.00245 0.00000 0.00247 0.04224 D248 1.04302 0.00003 0.00464 0.00000 0.00462 1.04764 D249 3.12780 0.00002 -0.00002 0.00000 -0.00002 3.12779 D250 -1.06898 0.00007 -0.00531 0.00000 -0.00528 -1.07426 Item Value Threshold Converged? Maximum Force 2.630551 0.000450 NO RMS Force 0.218243 0.000300 NO Maximum Displacement 1.150971 0.001800 NO RMS Displacement 0.278111 0.001200 NO Predicted change in Energy=-2.287138D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:09:57 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022805 0.296236 2.690554 2 6 0 -3.634797 -1.158621 0.815784 3 6 0 -5.090690 -0.747165 1.102869 4 6 0 -5.317297 -0.577702 2.632207 5 6 0 -4.233751 0.267304 3.249050 6 1 0 -5.748501 -1.548370 0.748142 7 1 0 -6.286384 -0.078846 2.771640 8 1 0 -4.450151 0.828116 4.151792 9 1 0 -3.494745 -2.223108 1.023666 10 8 0 -2.648140 -0.462016 1.615041 11 8 0 -3.154239 -0.817082 -0.479324 12 8 0 -5.487702 0.385951 0.352203 13 1 0 -4.871598 1.117132 0.515489 14 8 0 -5.289709 -1.850468 3.278981 15 1 0 -6.178130 -2.238295 3.243033 16 6 0 -1.816058 1.060769 3.148813 17 8 0 -1.867733 2.427548 3.227910 18 8 0 -0.756786 0.509261 3.371403 19 6 0 -3.044469 3.194611 2.929201 20 1 0 -3.323708 3.104564 1.874562 21 1 0 -3.896315 2.911853 3.549380 22 1 0 -2.773481 4.230106 3.142820 23 6 0 -3.185540 -0.409067 -2.825066 24 6 0 -1.068460 -1.324070 -2.073038 25 6 0 -1.594936 -2.713290 -2.455372 26 6 0 -3.123617 -2.753516 -2.106860 27 6 0 -3.691970 -1.347410 -1.708092 28 1 0 -3.470463 -0.857432 -3.784704 29 1 0 -1.072000 -3.455856 -1.831907 30 1 0 -3.671017 -3.075892 -2.998923 31 1 0 -4.785820 -1.363237 -1.665439 32 1 0 -1.225513 -1.235990 -0.993939 33 8 0 -1.754327 -0.298959 -2.778022 34 8 0 0.305264 -1.046234 -2.146283 35 8 0 -1.429032 -3.015097 -3.824073 36 1 0 -0.472279 -3.147453 -3.971199 37 8 0 -3.422580 -3.762699 -1.152802 38 1 0 -2.940984 -3.581998 -0.333282 39 6 0 -3.728993 1.016545 -2.872846 40 8 0 -3.354307 1.820441 -1.830056 41 8 0 -4.406956 1.415581 -3.786649 42 6 0 1.883993 0.485960 -2.990429 43 6 0 2.673022 -0.820663 -1.065396 44 6 0 3.186756 -1.801017 -2.141736 45 6 0 2.197599 -1.907283 -3.351138 46 6 0 1.121298 -0.809644 -3.297226 47 1 0 2.764960 0.559049 -3.652651 48 1 0 3.235543 -2.791753 -1.660698 49 1 0 2.760645 -1.781688 -4.286764 50 1 0 0.566402 -0.731066 -4.234981 51 1 0 1.820808 -1.268872 -0.556697 52 8 0 2.294044 0.460830 -1.622825 53 8 0 3.687867 -0.494411 -0.137246 54 8 0 4.453659 -1.419520 -2.635388 55 1 0 5.064939 -1.396977 -1.877130 56 8 0 1.513122 -3.160156 -3.364803 57 1 0 2.143166 -3.854088 -3.613981 58 6 0 1.044099 1.738511 -3.189200 59 8 0 1.450970 2.931107 -2.638936 60 8 0 0.003545 1.730485 -3.812413 61 6 0 2.730073 3.156989 -2.019758 62 1 0 3.549915 2.715084 -2.591934 63 1 0 2.847486 4.242833 -1.999257 64 1 0 2.758123 2.772894 -1.000573 65 6 0 4.835057 -0.654704 1.913133 66 6 0 3.983705 1.508335 2.585157 67 6 0 2.603029 1.178460 1.983298 68 6 0 2.388070 -0.335754 2.009000 69 6 0 3.526564 -0.997829 1.191147 70 1 0 4.799522 -1.076323 2.930941 71 1 0 2.583881 1.532651 0.952047 72 1 0 2.471214 -0.697490 3.044530 73 1 0 3.386702 -2.087536 1.168718 74 1 0 4.274309 2.544325 2.369197 75 8 0 5.034238 0.756570 1.987388 76 8 0 3.870272 1.251411 3.963885 77 1 0 4.646364 1.621344 4.411761 78 8 0 1.554776 1.899376 2.613934 79 1 0 1.539298 1.670244 3.558887 80 8 0 1.092288 -0.699642 1.517043 81 1 0 0.467948 -0.636150 2.259186 82 6 0 6.048981 -1.253393 1.205669 83 8 0 7.179879 -0.889018 1.826380 84 8 0 6.002455 -1.995223 0.244854 85 6 0 8.400233 -1.386104 1.261773 86 1 0 8.517325 -1.045753 0.229380 87 1 0 9.193257 -0.975103 1.887741 88 1 0 8.423612 -2.479027 1.287814 89 6 0 -3.557911 3.217834 -2.099308 90 1 0 -3.350832 3.737090 -1.162473 91 1 0 -2.866487 3.555085 -2.878289 92 1 0 -4.583829 3.420511 -2.412707 93 19 0 -0.581339 1.201011 -0.358140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0727700 0.0410178 0.0339901 Leave Link 202 at Thu Oct 23 05:09:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9395.6904527779 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:09:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.84D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 817 817 817 817 817 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:10:00 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:10:00 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.012301 0.008263 -0.041277 Rot= 0.999997 0.002228 0.000592 0.000394 Ang= 0.27 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.013571 -0.007687 0.037084 Rot= 0.999998 -0.002017 -0.000492 -0.000508 Ang= -0.24 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.07D-01 Max alpha theta= 12.401 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 05:10:04 2014, MaxMem= 1048576000 cpu: 33.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99756625826 DIIS: error= 1.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99756625826 IErMin= 1 ErrMin= 1.99D-03 ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-03 BMatP= 8.64D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.439 Goal= None Shift= 0.000 GapD= 120.439 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.52D-04 MaxDP=2.95D-02 OVMax= 4.49D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.52D-04 CP: 1.00D+00 E= -3496.01015640891 Delta-E= -0.012590150649 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.01015640891 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 8.64D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: 0.218D+00 0.782D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.215D+00 0.785D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=9.35D-05 MaxDP=1.85D-02 DE=-1.26D-02 OVMax= 2.38D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.30D-05 CP: 1.00D+00 9.61D-01 E= -3496.00888711933 Delta-E= 0.001269289580 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.01015640891 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 1.86D-03 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.166D-02 0.586D+00 0.416D+00 Coeff-En: 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.316D-03 0.612D+00 0.388D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=1.13D-02 DE= 1.27D-03 OVMax= 1.27D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.01D+00 4.98D-01 E= -3496.01158208088 Delta-E= -0.002694961553 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01158208088 IErMin= 4 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.127D-01 0.329D+00 0.217D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D-01 0.328D+00 0.217D+00 0.468D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.44D-03 DE=-2.69D-03 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.70D-06 CP: 1.00D+00 1.02D+00 4.68D-01 5.77D-01 E= -3496.01166269306 Delta-E= -0.000080612179 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01166269306 IErMin= 5 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.115D+00 0.717D-01 0.247D+00 0.573D+00 Coeff: -0.616D-02 0.115D+00 0.717D-01 0.247D+00 0.573D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=3.33D-04 DE=-8.06D-05 OVMax= 3.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 1.00D+00 1.02D+00 4.66D-01 6.12D-01 7.97D-01 E= -3496.01166707664 Delta-E= -0.000004383573 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01166707664 IErMin= 6 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.190D-01 0.999D-02 0.716D-01 0.282D+00 0.619D+00 Coeff: -0.139D-02 0.190D-01 0.999D-02 0.716D-01 0.282D+00 0.619D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.07D-04 DE=-4.38D-06 OVMax= 1.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 1.02D+00 4.68D-01 6.31D-01 8.48D-01 CP: 7.73D-01 E= -3496.01166750958 Delta-E= -0.000000432949 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01166750958 IErMin= 7 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 5.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-04-0.309D-02-0.294D-02 0.102D-01 0.827D-01 0.314D+00 Coeff-Com: 0.599D+00 Coeff: -0.280D-04-0.309D-02-0.294D-02 0.102D-01 0.827D-01 0.314D+00 Coeff: 0.599D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=4.00D-05 DE=-4.33D-07 OVMax= 9.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.02D+00 4.67D-01 6.33D-01 8.59D-01 CP: 8.33D-01 7.48D-01 E= -3496.01166755570 Delta-E= -0.000000046111 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01166755570 IErMin= 8 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 6.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.540D-02-0.370D-02-0.476D-02 0.117D-01 0.114D+00 Coeff-Com: 0.391D+00 0.498D+00 Coeff: 0.203D-03-0.540D-02-0.370D-02-0.476D-02 0.117D-01 0.114D+00 Coeff: 0.391D+00 0.498D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.62D-05 DE=-4.61D-08 OVMax= 3.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.02D+00 4.67D-01 6.34D-01 8.63D-01 CP: 8.42D-01 8.28D-01 6.88D-01 E= -3496.01166756964 Delta-E= -0.000000013948 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01166756964 IErMin= 9 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.297D-02-0.191D-02-0.406D-02-0.194D-02 0.335D-01 Coeff-Com: 0.171D+00 0.296D+00 0.511D+00 Coeff: 0.125D-03-0.297D-02-0.191D-02-0.406D-02-0.194D-02 0.335D-01 Coeff: 0.171D+00 0.296D+00 0.511D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=5.69D-06 DE=-1.39D-08 OVMax= 8.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.02D+00 4.68D-01 6.34D-01 8.64D-01 CP: 8.45D-01 8.40D-01 7.39D-01 7.60D-01 E= -3496.01166757057 Delta-E= -0.000000000928 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.01166757057 IErMin=10 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-04-0.570D-03-0.305D-03-0.122D-02-0.305D-02-0.285D-02 Coeff-Com: 0.194D-01 0.647D-01 0.276D+00 0.648D+00 Coeff: 0.283D-04-0.570D-03-0.305D-03-0.122D-02-0.305D-02-0.285D-02 Coeff: 0.194D-01 0.647D-01 0.276D+00 0.648D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.99D-06 DE=-9.28D-10 OVMax= 4.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.02D+00 4.68D-01 6.34D-01 8.65D-01 CP: 8.47D-01 8.47D-01 7.53D-01 8.28D-01 8.63D-01 E= -3496.01166757131 Delta-E= -0.000000000737 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.01166757131 IErMin=11 ErrMin= 8.35D-08 ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-07 0.788D-04 0.820D-04-0.140D-03-0.154D-02-0.620D-02 Coeff-Com: -0.122D-01-0.339D-02 0.887D-01 0.372D+00 0.563D+00 Coeff: -0.371D-07 0.788D-04 0.820D-04-0.140D-03-0.154D-02-0.620D-02 Coeff: -0.122D-01-0.339D-02 0.887D-01 0.372D+00 0.563D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=6.55D-07 DE=-7.37D-10 OVMax= 1.90D-06 SCF Done: E(RB3LYP) = -3496.01166757 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0076 KE= 3.469715788743D+03 PE=-2.696019573483D+04 EE= 1.059877782574D+04 Leave Link 502 at Thu Oct 23 05:15:43 2014, MaxMem= 1048576000 cpu: 2702.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:15:44 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:15:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:17:18 2014, MaxMem= 1048576000 cpu: 750.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.21574698D-01 9.79034588D-01 2.42528083D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589689 -0.002490029 -0.000085364 2 6 0.009123105 0.000384132 -0.005710846 3 6 -0.002615591 0.003984687 -0.001363784 4 6 0.000302583 -0.003900133 0.000197136 5 6 -0.005790604 0.002302536 -0.002742666 6 1 0.002047804 -0.000824444 0.001240822 7 1 0.000730837 -0.000555969 -0.001692774 8 1 0.000856877 -0.000033768 -0.000776019 9 1 -0.001819316 0.000506005 0.002385644 10 8 -0.002162138 0.000601587 -0.007830438 11 8 -0.009006458 -0.001004582 0.007838100 12 8 0.000331522 0.001718517 0.002197948 13 1 0.000934836 -0.000555704 -0.000543209 14 8 0.000738962 -0.000096499 0.000641570 15 1 -0.000730671 -0.000559227 -0.000543850 16 6 0.006420829 0.016459105 0.003850251 17 8 0.001255298 -0.018134806 0.002701395 18 8 -0.007809499 0.000238882 0.000438574 19 6 -0.003345644 0.002454769 0.000806882 20 1 0.000310400 -0.000611999 -0.001101014 21 1 0.001219497 0.000304718 0.000606566 22 1 0.001007205 -0.001071065 -0.000405684 23 6 0.003624953 -0.001920763 0.001592647 24 6 0.005168995 -0.002368428 -0.003855425 25 6 0.002621180 0.000639166 -0.004457742 26 6 -0.000901168 -0.003404558 0.008912556 27 6 0.002816424 -0.002651792 -0.005356771 28 1 -0.000920991 0.001384775 0.000937937 29 1 -0.001980264 0.001071609 0.000871110 30 1 0.003468227 0.002704031 -0.001523445 31 1 0.000854402 -0.000983693 -0.001289785 32 1 -0.001504547 -0.001606815 -0.001805533 33 8 -0.000317109 0.003276789 0.008392955 34 8 -0.006854889 -0.001638038 -0.001120501 35 8 0.000068141 0.002703006 -0.000591173 36 1 0.000379316 -0.001456149 0.001170853 37 8 -0.005182907 0.002820759 0.002458102 38 1 0.004037617 -0.001199253 -0.000195693 39 6 -0.005680363 0.003984320 0.000520152 40 8 0.006869508 -0.008556756 -0.003541940 41 8 0.000733005 -0.001958503 0.000699331 42 6 0.006438394 -0.000317760 0.003106879 43 6 0.006858897 0.003553889 0.000945736 44 6 0.001939447 0.000904339 -0.000638708 45 6 -0.003021820 -0.004039538 0.001316536 46 6 0.003825611 -0.002524690 -0.003762476 47 1 -0.000785536 -0.001432121 0.001009219 48 1 -0.000638729 0.000450888 -0.000390855 49 1 0.002961639 0.001299551 0.003170572 50 1 -0.003523396 -0.001540442 0.002879772 51 1 0.000749683 0.003022608 -0.000005315 52 8 -0.000183469 -0.001950365 0.005550130 53 8 -0.009429967 -0.001137631 -0.003618742 54 8 -0.001747331 0.001678290 -0.002975215 55 1 -0.000605545 0.000059969 0.002143341 56 8 -0.003930599 0.000477464 -0.001182459 57 1 0.000222719 -0.000428244 -0.000139710 58 6 -0.006518287 0.017820203 -0.003093813 59 8 -0.007235198 -0.014016357 -0.001638683 60 8 0.007668460 0.000308460 0.004741267 61 6 0.005530241 0.003134718 0.000015806 62 1 -0.000857272 -0.000689471 -0.000424730 63 1 -0.000552890 -0.000571702 -0.001844925 64 1 -0.000784749 -0.001286195 -0.000117593 65 6 -0.002681259 -0.000018433 0.003477347 66 6 0.003692978 -0.003829241 -0.001797137 67 6 -0.002327424 0.006807470 0.003660968 68 6 -0.000913090 -0.002519840 -0.004449526 69 6 -0.001133335 -0.001422606 0.002742532 70 1 0.000342308 -0.000172326 -0.001248667 71 1 0.002889466 -0.002968595 -0.002422464 72 1 0.002075629 0.000630200 -0.001569339 73 1 0.000295038 0.000684011 0.000884372 74 1 -0.002474997 -0.000250133 0.003235732 75 8 -0.001580450 0.002267034 -0.003034280 76 8 -0.001511408 0.001159924 0.000456027 77 1 0.001167689 -0.000286577 0.000742077 78 8 0.003753128 0.001647292 -0.003374702 79 1 0.000103945 -0.000108082 -0.000904518 80 8 0.001516124 0.000009161 -0.005923041 81 1 -0.001915983 0.003080809 0.001263089 82 6 0.007465975 -0.000497877 0.000960033 83 8 -0.008287256 0.000694987 -0.000946598 84 8 0.000251090 0.000055911 0.000453442 85 6 0.006251075 -0.001304557 -0.000897624 86 1 -0.000826045 -0.000125332 0.000212164 87 1 -0.000281104 -0.000333825 -0.000520861 88 1 -0.000803506 0.000331426 -0.000207299 89 6 -0.003013364 0.009084531 0.001195292 90 1 0.001005504 0.000127930 0.000966228 91 1 -0.000665271 -0.000866208 0.000255410 92 1 0.000346193 -0.001503812 -0.000081376 93 19 0.002168369 -0.003105521 -0.000100193 ------------------------------------------------------------------- Cartesian Forces: Max 0.018134806 RMS 0.003599417 Leave Link 716 at Thu Oct 23 05:17:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.059930788 RMS 0.006144574 Search for a local minimum. Step number 6 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61446D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00296 0.00299 0.00307 0.00350 Eigenvalues --- 0.00494 0.00520 0.00598 0.00730 0.00752 Eigenvalues --- 0.00780 0.00784 0.00854 0.00889 0.01034 Eigenvalues --- 0.01115 0.01224 0.01246 0.01274 0.01315 Eigenvalues --- 0.01360 0.01494 0.01500 0.01515 0.01516 Eigenvalues --- 0.01536 0.01547 0.01558 0.01566 0.01575 Eigenvalues --- 0.01585 0.01594 0.01636 0.01653 0.01666 Eigenvalues --- 0.01675 0.01710 0.01759 0.01824 0.01838 Eigenvalues --- 0.02069 0.02105 0.02127 0.02233 0.02321 Eigenvalues --- 0.02773 0.02887 0.02991 0.03009 0.03270 Eigenvalues --- 0.03313 0.03419 0.04089 0.04145 0.04218 Eigenvalues --- 0.04365 0.04400 0.04513 0.04561 0.04655 Eigenvalues --- 0.04712 0.04733 0.04751 0.04818 0.04858 Eigenvalues --- 0.04929 0.04965 0.05093 0.05193 0.05249 Eigenvalues --- 0.05310 0.05326 0.05434 0.05501 0.05627 Eigenvalues --- 0.06008 0.06193 0.06216 0.06262 0.06403 Eigenvalues --- 0.06476 0.06528 0.06627 0.06852 0.06899 Eigenvalues --- 0.06953 0.07010 0.07115 0.07129 0.07195 Eigenvalues --- 0.07233 0.07527 0.07725 0.08147 0.08224 Eigenvalues --- 0.08597 0.09245 0.09591 0.09781 0.09984 Eigenvalues --- 0.10007 0.10110 0.10210 0.10231 0.10268 Eigenvalues --- 0.10298 0.10562 0.10708 0.10729 0.10738 Eigenvalues --- 0.10750 0.10769 0.11623 0.12207 0.12703 Eigenvalues --- 0.12788 0.13803 0.14711 0.14979 0.15450 Eigenvalues --- 0.15521 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16045 0.16196 0.16290 0.16852 Eigenvalues --- 0.17044 0.17514 0.17966 0.18358 0.18493 Eigenvalues --- 0.18934 0.19315 0.19398 0.19544 0.19661 Eigenvalues --- 0.19816 0.20108 0.20297 0.20332 0.20566 Eigenvalues --- 0.21469 0.22497 0.23858 0.24210 0.24508 Eigenvalues --- 0.24691 0.24962 0.24973 0.24986 0.24992 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25003 0.25143 0.25326 Eigenvalues --- 0.25434 0.26124 0.26166 0.26233 0.26401 Eigenvalues --- 0.26624 0.26703 0.26766 0.26832 0.26849 Eigenvalues --- 0.28773 0.28862 0.29036 0.30082 0.30811 Eigenvalues --- 0.31192 0.31262 0.31479 0.31502 0.31556 Eigenvalues --- 0.31578 0.31608 0.31631 0.31687 0.31711 Eigenvalues --- 0.31769 0.31835 0.31950 0.32000 0.32032 Eigenvalues --- 0.32080 0.32123 0.32492 0.33304 0.33352 Eigenvalues --- 0.33577 0.34083 0.34116 0.34154 0.34171 Eigenvalues --- 0.34183 0.34225 0.34240 0.34373 0.34382 Eigenvalues --- 0.34464 0.38203 0.38956 0.39618 0.39663 Eigenvalues --- 0.40732 0.40887 0.41038 0.41337 0.41458 Eigenvalues --- 0.41843 0.42421 0.43031 0.43366 0.43508 Eigenvalues --- 0.43831 0.43877 0.44065 0.44162 0.44405 Eigenvalues --- 0.44629 0.44964 0.45110 0.45280 0.45574 Eigenvalues --- 0.45843 0.46570 0.47573 0.48534 0.50440 Eigenvalues --- 0.51191 0.52083 0.53210 0.54933 0.55723 Eigenvalues --- 0.56849 0.57547 0.57628 0.57705 0.57824 Eigenvalues --- 0.58004 0.58027 0.58267 0.97372 0.97713 Eigenvalues --- 0.98714 1.00596 1.08775 RFO step: Lambda=-5.27518719D-02 EMin= 2.79058422D-03 Quartic linear search produced a step of -0.19972. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.26945558 RMS(Int)= 0.00808282 Iteration 2 RMS(Cart)= 0.09058558 RMS(Int)= 0.00071749 Iteration 3 RMS(Cart)= 0.00190490 RMS(Int)= 0.00011839 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00011839 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011839 ITry= 1 IFail=0 DXMaxC= 1.67D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52060 0.00102 -0.00047 0.00574 0.00528 2.52588 R2 2.58558 0.00760 0.00129 -0.00246 -0.00116 2.58441 R3 2.83506 0.00116 -0.00135 0.01122 0.00986 2.84492 R4 2.91002 0.00119 0.00165 -0.01060 -0.00895 2.90107 R5 2.06661 -0.00027 0.00267 -0.01734 -0.01467 2.05194 R6 2.73688 -0.00178 0.00162 -0.01632 -0.01469 2.72219 R7 2.68905 -0.00720 0.00232 -0.02409 -0.02177 2.66728 R8 2.93908 -0.00678 0.00168 -0.02186 -0.02019 2.91889 R9 2.07050 -0.00103 0.00162 -0.01107 -0.00945 2.06106 R10 2.67586 -0.00030 -0.00097 0.00556 0.00458 2.68044 R11 2.84628 -0.00610 -0.00073 -0.00048 -0.00121 2.84507 R12 2.07649 -0.00111 0.00157 -0.01089 -0.00932 2.06717 R13 2.69841 0.00063 -0.00136 0.00892 0.00756 2.70598 R14 2.04953 -0.00083 0.00104 -0.00741 -0.00637 2.04317 R15 2.72558 -0.00343 0.00026 -0.00586 -0.00560 2.71998 R16 1.83301 0.00008 -0.00123 0.00723 0.00601 1.83901 R17 1.83312 0.00091 -0.00151 0.00957 0.00806 1.84118 R18 2.58900 -0.01688 0.00222 -0.02856 -0.02635 2.56266 R19 2.29566 -0.00684 0.00080 -0.00889 -0.00808 2.28758 R20 2.71379 0.00126 -0.00178 0.01148 0.00970 2.72350 R21 2.06866 0.00103 -0.00006 0.00212 0.00207 2.07073 R22 2.06163 -0.00069 0.00057 -0.00443 -0.00385 2.05778 R23 2.06259 -0.00085 0.00036 -0.00331 -0.00294 2.05965 R24 2.91814 0.00250 0.00454 -0.02859 -0.02406 2.89408 R25 2.07278 -0.00115 0.00193 -0.01322 -0.01128 2.06149 R26 2.71405 0.00231 0.00099 -0.00697 -0.00593 2.70812 R27 2.88454 0.00043 0.00189 -0.01224 -0.01035 2.87419 R28 2.89892 -0.00145 0.00218 -0.01258 -0.01045 2.88847 R29 2.06740 -0.00169 0.00223 -0.01462 -0.01239 2.05501 R30 2.68465 -0.00311 0.00076 -0.00896 -0.00817 2.67649 R31 2.65214 -0.00257 0.00069 -0.00845 -0.00776 2.64438 R32 2.96389 -0.00034 0.00137 -0.01021 -0.00888 2.95500 R33 2.08177 -0.00117 0.00143 -0.01010 -0.00867 2.07309 R34 2.66710 -0.00078 -0.00069 0.00369 0.00300 2.67009 R35 2.96342 -0.00433 0.00023 -0.00973 -0.00949 2.95394 R36 2.06953 -0.00129 0.00187 -0.01297 -0.01110 2.05843 R37 2.68451 0.00061 -0.00146 0.00925 0.00779 2.69230 R38 2.06886 -0.00089 0.00170 -0.01156 -0.00986 2.05901 R39 2.70340 0.00604 0.00011 0.00438 0.00449 2.70790 R40 1.84627 0.00039 -0.00116 0.00707 0.00591 1.85219 R41 1.82845 0.00162 -0.00087 0.00613 0.00526 1.83372 R42 2.58696 -0.00069 -0.00006 0.00028 0.00022 2.58717 R43 2.27859 -0.00159 -0.00010 0.00037 0.00028 2.27887 R44 2.71665 0.00654 -0.00281 0.02394 0.02113 2.73778 R45 2.89962 0.00699 -0.00019 0.01485 0.01463 2.91425 R46 2.08726 -0.00133 0.00145 -0.01056 -0.00910 2.07815 R47 2.69848 -0.00637 -0.00102 0.00048 -0.00061 2.69788 R48 2.87451 0.00196 -0.00177 0.01729 0.01552 2.89002 R49 2.91748 -0.00023 0.00174 -0.00901 -0.00712 2.91036 R50 2.05792 -0.00183 0.00300 -0.02111 -0.01811 2.03981 R51 2.73624 -0.01192 -0.00090 -0.00687 -0.00771 2.72853 R52 2.67101 -0.01100 0.00087 -0.01564 -0.01477 2.65624 R53 2.95932 0.00006 0.00151 -0.00978 -0.00825 2.95108 R54 2.08328 -0.00060 0.00131 -0.00870 -0.00739 2.07588 R55 2.66865 -0.00135 -0.00012 -0.00071 -0.00082 2.66783 R56 2.90683 -0.00235 0.00329 -0.02593 -0.02277 2.88406 R57 2.07714 -0.00103 0.00178 -0.01207 -0.01029 2.06686 R58 2.69800 0.00175 -0.00124 0.00917 0.00793 2.70594 R59 2.06445 -0.00079 0.00180 -0.01181 -0.01001 2.05444 R60 2.70176 -0.01039 -0.00174 0.00391 0.00218 2.70394 R61 1.84103 0.00129 -0.00152 0.00968 0.00816 1.84919 R62 1.83273 0.00049 -0.00134 0.00818 0.00684 1.83957 R63 2.59837 -0.01441 0.00222 -0.02730 -0.02509 2.57328 R64 2.29212 -0.00902 0.00139 -0.01379 -0.01239 2.27972 R65 6.25207 -0.00065 0.00549 -0.04106 -0.03556 6.21651 R66 2.71918 0.00203 -0.00189 0.01264 0.01075 2.72993 R67 2.06561 -0.00014 0.00016 -0.00110 -0.00094 2.06467 R68 2.06427 -0.00066 0.00026 -0.00243 -0.00217 2.06210 R69 2.05889 0.00032 0.00079 -0.00419 -0.00340 2.05550 R70 2.89760 0.00023 0.00181 -0.00846 -0.00663 2.89097 R71 2.08295 -0.00110 0.00145 -0.01013 -0.00868 2.07428 R72 2.69700 -0.00085 -0.00019 0.00040 0.00022 2.69722 R73 2.88612 0.00390 -0.00024 0.00726 0.00702 2.89314 R74 2.91368 -0.00001 0.00189 -0.01378 -0.01192 2.90176 R75 2.07385 -0.00153 0.00163 -0.01195 -0.01031 2.06354 R76 2.68986 -0.00341 -0.00052 -0.00054 -0.00109 2.68877 R77 2.65892 0.00104 -0.00053 0.00392 0.00339 2.66232 R78 2.89055 0.00560 0.00193 -0.00439 -0.00247 2.88808 R79 2.06084 0.00128 0.00214 -0.01099 -0.00885 2.05198 R80 2.68332 -0.00397 -0.00146 0.00596 0.00449 2.68781 R81 2.92962 -0.00571 0.00009 -0.00687 -0.00675 2.92287 R82 2.07877 -0.00153 0.00179 -0.01290 -0.01112 2.06766 R83 2.70798 0.00118 -0.00191 0.01263 0.01071 2.71869 R84 2.07657 -0.00073 0.00139 -0.00932 -0.00793 2.06864 R85 1.83193 0.00117 -0.00149 0.00970 0.00821 1.84014 R86 1.83768 -0.00086 -0.00149 0.00830 0.00682 1.84450 R87 1.83664 0.00240 -0.00166 0.01164 0.00997 1.84662 R88 2.53321 -0.00462 0.00196 -0.01590 -0.01393 2.51927 R89 2.29556 -0.00040 0.00022 -0.00176 -0.00153 2.29403 R90 2.70907 0.00475 -0.00204 0.01721 0.01517 2.72424 R91 2.06611 -0.00033 0.00019 -0.00156 -0.00137 2.06473 R92 2.06114 -0.00063 0.00029 -0.00257 -0.00228 2.05886 R93 2.06638 -0.00036 0.00019 -0.00159 -0.00140 2.06498 R94 2.06159 0.00108 0.00008 0.00129 0.00137 2.06297 R95 2.06890 -0.00087 0.00031 -0.00312 -0.00280 2.06610 R96 2.06301 -0.00058 0.00060 -0.00467 -0.00407 2.05894 A1 2.17210 0.00236 0.00103 -0.00307 -0.00213 2.16997 A2 2.23116 -0.00771 -0.00371 0.01399 0.01021 2.24137 A3 1.87786 0.00520 0.00273 -0.01241 -0.00973 1.86813 A4 1.92380 0.00086 0.00111 -0.01285 -0.01169 1.91211 A5 1.99619 -0.00011 0.00062 0.00030 0.00092 1.99711 A6 2.00957 -0.01538 -0.00009 -0.02150 -0.02156 1.98801 A7 1.85046 -0.00184 -0.00098 0.00564 0.00458 1.85504 A8 1.94269 0.00225 -0.00393 0.02491 0.02079 1.96348 A9 1.72820 0.01633 0.00315 0.00853 0.01162 1.73982 A10 1.92856 0.00390 0.00046 0.00033 0.00069 1.92925 A11 1.88796 -0.00099 0.00127 -0.01146 -0.01021 1.87775 A12 1.96066 -0.00260 0.00064 -0.00454 -0.00389 1.95677 A13 1.88657 -0.00411 0.00130 -0.01553 -0.01432 1.87225 A14 1.97495 0.00105 -0.00077 0.00619 0.00549 1.98044 A15 1.81852 0.00235 -0.00296 0.02467 0.02174 1.84026 A16 1.93801 0.00019 0.00074 -0.00879 -0.00802 1.92999 A17 1.87836 -0.00051 0.00194 -0.01389 -0.01193 1.86643 A18 1.92352 -0.00068 -0.00036 0.00170 0.00133 1.92484 A19 1.90476 0.00119 -0.00020 0.00550 0.00522 1.90998 A20 1.87618 -0.00050 -0.00152 0.01069 0.00912 1.88531 A21 1.94359 0.00035 -0.00062 0.00481 0.00415 1.94774 A22 2.08725 0.00006 0.00042 0.00028 0.00064 2.08789 A23 2.11583 -0.00079 0.00069 -0.00731 -0.00664 2.10919 A24 2.07995 0.00070 -0.00110 0.00678 0.00565 2.08560 A25 2.11041 -0.00466 -0.00096 -0.00328 -0.00430 2.10610 A26 2.16666 -0.05993 -0.01249 0.00721 -0.00527 2.16139 A27 1.91334 -0.00087 -0.00057 0.00105 0.00048 1.91382 A28 1.89851 -0.00011 -0.00137 0.00780 0.00643 1.90494 A29 2.08942 0.00569 0.00106 0.00407 0.00513 2.09455 A30 2.12468 -0.00612 0.00403 -0.03243 -0.02840 2.09627 A31 2.06601 0.00067 -0.00472 0.02691 0.02218 2.08818 A32 2.15527 0.00273 -0.00335 0.02532 0.02197 2.17724 A33 1.94494 -0.00060 0.00047 -0.00399 -0.00352 1.94142 A34 1.96398 -0.00050 -0.00019 0.00033 0.00014 1.96412 A35 1.83650 -0.00162 -0.00066 -0.00083 -0.00150 1.83500 A36 1.90411 0.00129 -0.00044 0.00647 0.00602 1.91013 A37 1.90702 0.00065 0.00041 -0.00118 -0.00077 1.90625 A38 1.90550 0.00075 0.00045 -0.00117 -0.00072 1.90478 A39 1.87471 -0.00352 -0.00124 -0.00138 -0.00262 1.87209 A40 1.92805 0.00982 0.00347 0.00193 0.00514 1.93319 A41 2.06394 -0.00571 0.00167 -0.02265 -0.02087 2.04307 A42 1.89531 -0.00552 -0.00477 0.01565 0.01090 1.90621 A43 1.83579 0.00403 -0.00118 0.01395 0.01270 1.84849 A44 1.85898 0.00025 0.00104 -0.00376 -0.00266 1.85632 A45 1.84364 0.00389 0.00258 -0.00478 -0.00196 1.84168 A46 1.94345 0.00121 -0.00136 0.01879 0.01731 1.96076 A47 2.09693 -0.01597 0.00050 -0.03819 -0.03750 2.05943 A48 1.94128 -0.00530 0.00089 -0.02015 -0.01932 1.92197 A49 1.74777 0.01116 0.00045 0.03130 0.03180 1.77957 A50 1.87948 0.00566 -0.00258 0.01162 0.00920 1.88869 A51 1.87795 0.00680 0.00239 0.00356 0.00578 1.88373 A52 1.88227 0.00178 0.00051 0.00056 0.00122 1.88349 A53 1.97687 -0.00581 -0.00107 -0.00672 -0.00779 1.96908 A54 1.89613 0.00156 0.00357 -0.01630 -0.01262 1.88351 A55 1.90136 -0.00543 -0.00386 0.01025 0.00644 1.90780 A56 1.92719 0.00155 -0.00123 0.00776 0.00648 1.93367 A57 1.96791 0.00191 0.00130 -0.00157 -0.00064 1.96727 A58 1.88991 -0.00818 0.00073 -0.02567 -0.02508 1.86484 A59 1.95257 0.00728 0.00154 0.00166 0.00330 1.95588 A60 1.86494 0.00177 0.00142 -0.01445 -0.01320 1.85174 A61 1.97135 -0.00569 -0.00294 0.01717 0.01424 1.98559 A62 1.80569 0.00235 -0.00221 0.02146 0.01931 1.82500 A63 1.84475 0.01484 0.01056 -0.03602 -0.02606 1.81869 A64 1.99457 -0.00321 -0.00478 0.03147 0.02697 2.02154 A65 1.92264 -0.00936 -0.00322 -0.00911 -0.01266 1.90997 A66 1.81528 -0.00227 -0.00277 0.02926 0.02640 1.84168 A67 1.94404 -0.00201 0.00096 -0.01458 -0.01378 1.93026 A68 1.93806 0.00305 -0.00018 -0.00179 -0.00174 1.93632 A69 2.02866 -0.00254 0.00015 0.00262 0.00249 2.03115 A70 2.25631 -0.04960 -0.00740 -0.01801 -0.02540 2.23090 A71 1.86515 -0.00172 -0.00058 -0.00016 -0.00074 1.86441 A72 1.90859 -0.00129 -0.00007 -0.00294 -0.00301 1.90558 A73 2.01214 -0.00799 0.00648 -0.05753 -0.05105 1.96109 A74 2.13292 0.00238 0.00168 -0.00648 -0.00480 2.12812 A75 2.13749 0.00560 -0.00814 0.06382 0.05568 2.19316 A76 1.97075 0.00615 -0.00282 0.03453 0.03171 2.00246 A77 1.90970 -0.00456 -0.00014 -0.00941 -0.00955 1.90015 A78 1.89586 0.00645 0.00316 -0.00486 -0.00178 1.89408 A79 1.97654 0.00067 -0.00153 0.01297 0.01149 1.98803 A80 1.92446 -0.00007 -0.00197 0.00740 0.00538 1.92984 A81 1.88343 0.00484 0.00216 -0.00727 -0.00508 1.87835 A82 1.87360 -0.00741 -0.00180 0.00165 -0.00010 1.87350 A83 1.90151 0.00812 0.00108 0.01279 0.01382 1.91533 A84 1.96134 0.00264 0.00156 -0.00006 0.00171 1.96305 A85 1.94492 -0.00138 0.00183 -0.01427 -0.01246 1.93246 A86 1.91694 -0.00812 -0.00142 -0.01308 -0.01456 1.90238 A87 1.92851 -0.00067 0.00158 -0.00751 -0.00581 1.92271 A88 1.80949 -0.00135 -0.00491 0.02153 0.01662 1.82611 A89 1.95123 0.00372 -0.00024 0.01002 0.00977 1.96100 A90 1.85583 0.00341 0.00127 -0.00072 0.00053 1.85636 A91 1.95055 -0.00641 0.00090 -0.01817 -0.01718 1.93337 A92 1.87964 -0.00013 0.00241 -0.01094 -0.00850 1.87114 A93 1.89128 -0.00157 -0.00230 0.00551 0.00322 1.89450 A94 1.93436 0.00132 -0.00195 0.01469 0.01274 1.94710 A95 1.94601 -0.00215 0.00127 -0.01057 -0.00952 1.93649 A96 1.90293 -0.00678 0.00125 -0.02160 -0.02029 1.88265 A97 1.94955 0.00922 -0.00187 0.02555 0.02364 1.97319 A98 1.88254 0.00632 -0.00050 0.01199 0.01140 1.89394 A99 1.86614 -0.00715 0.00160 -0.02052 -0.01864 1.84750 A100 1.91527 0.00060 -0.00178 0.01556 0.01384 1.92911 A101 1.83622 0.02257 0.00062 0.05538 0.05637 1.89259 A102 1.88527 -0.01359 0.00445 -0.05878 -0.05465 1.83062 A103 1.99628 -0.00761 -0.00288 -0.00608 -0.01002 1.98626 A104 1.83561 -0.00230 -0.00061 0.00762 0.00739 1.84300 A105 1.94268 -0.00411 -0.00118 -0.00021 -0.00153 1.94115 A106 1.95697 0.00610 -0.00011 0.00480 0.00432 1.96129 A107 2.04815 -0.00112 0.00008 -0.00370 -0.00370 2.04445 A108 2.03515 -0.01337 -0.00761 0.04217 0.03456 2.06971 A109 1.87243 -0.00320 0.00153 -0.01712 -0.01559 1.85684 A110 1.89536 0.00022 -0.00140 0.00877 0.00737 1.90273 A111 2.09269 -0.00392 0.00419 -0.03026 -0.02607 2.06662 A112 2.13575 0.00231 0.00115 -0.00119 -0.00004 2.13571 A113 1.59648 -0.01365 0.00185 -0.03015 -0.02827 1.56820 A114 2.05467 0.00157 -0.00536 0.03143 0.02607 2.08074 A115 1.51461 0.00692 -0.00330 0.02727 0.02366 1.53827 A116 1.58791 0.00453 -0.00010 0.00305 0.00283 1.59075 A117 2.17901 -0.00281 -0.00093 0.00033 -0.00060 2.17841 A118 1.95845 -0.00157 0.00116 -0.01115 -0.01001 1.94844 A119 1.83347 -0.00104 -0.00091 0.00268 0.00176 1.83523 A120 1.94988 -0.00098 -0.00007 -0.00198 -0.00207 1.94781 A121 1.90823 0.00068 0.00025 0.00009 0.00033 1.90856 A122 1.90480 0.00064 0.00018 0.00023 0.00038 1.90518 A123 1.90721 0.00237 -0.00070 0.01088 0.01017 1.91738 A124 1.89830 -0.00123 -0.00085 0.00443 0.00359 1.90188 A125 1.94429 -0.00216 0.00052 -0.00204 -0.00152 1.94277 A126 1.95244 0.00437 0.00129 -0.00516 -0.00388 1.94856 A127 1.91208 0.00305 -0.00022 0.00493 0.00471 1.91679 A128 1.87907 -0.00118 -0.00001 -0.00215 -0.00215 1.87692 A129 1.87633 -0.00277 -0.00077 0.00011 -0.00068 1.87565 A130 1.94150 -0.00038 0.00092 -0.00821 -0.00735 1.93416 A131 1.96488 -0.00315 0.00061 -0.00825 -0.00763 1.95726 A132 1.84547 0.00122 0.00256 -0.01290 -0.01037 1.83510 A133 1.79312 0.00018 -0.00207 0.01377 0.01169 1.80481 A134 1.96768 -0.00148 0.00112 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3.14038 0.00753 0.00133 0.00495 0.00628 -3.13653 D197 1.06387 -0.00046 -0.00084 -0.00117 -0.00200 1.06187 D198 0.96640 -0.00476 -0.00274 0.00829 0.00558 0.97198 D199 -1.13475 -0.00385 -0.00187 0.00079 -0.00107 -1.13581 D200 3.11127 -0.00254 -0.00131 0.00066 -0.00064 3.11063 D201 3.09536 -0.00107 0.00126 -0.01030 -0.00903 3.08632 D202 -0.08941 -0.00089 0.00025 -0.00272 -0.00248 -0.09189 D203 -1.10316 -0.00076 0.00098 -0.00929 -0.00829 -1.11145 D204 1.99526 -0.00057 -0.00002 -0.00171 -0.00173 1.99353 D205 0.95551 0.00075 0.00032 -0.00458 -0.00425 0.95126 D206 -2.22926 0.00093 -0.00069 0.00301 0.00230 -2.22695 D207 2.90539 0.00116 -0.00153 0.02047 0.01892 2.92431 D208 0.82178 0.00181 -0.00412 0.04063 0.03649 0.85827 D209 -1.17350 0.00251 -0.00043 0.01843 0.01797 -1.15553 D210 0.90354 0.00313 0.00009 0.01363 0.01371 0.91725 D211 -1.18008 0.00378 -0.00250 0.03378 0.03128 -1.14880 D212 3.10783 0.00448 0.00119 0.01158 0.01276 3.12059 D213 -1.23608 -0.00009 0.00208 -0.00638 -0.00428 -1.24036 D214 2.96349 0.00056 -0.00051 0.01378 0.01329 2.97678 D215 0.96821 0.00126 0.00318 -0.00842 -0.00523 0.96298 D216 -0.88278 -0.00170 0.00132 -0.01379 -0.01245 -0.89523 D217 -2.97285 0.00022 0.00118 -0.00827 -0.00695 -2.97980 D218 1.19416 0.00011 0.00272 -0.01709 -0.01447 1.17968 D219 -2.93235 -0.00058 -0.00041 0.00114 0.00063 -2.93172 D220 -0.80741 -0.00111 0.00316 -0.02426 -0.02102 -0.82842 D221 1.20475 0.00043 -0.00087 0.00363 0.00278 1.20753 D222 -1.02814 -0.00196 -0.00029 -0.00479 -0.00509 -1.03323 D223 1.00913 -0.00177 0.00205 -0.01808 -0.01605 0.99309 D224 3.09485 0.00018 0.00488 -0.02956 -0.02468 3.07017 D225 1.04265 -0.00203 0.00004 -0.00974 -0.00970 1.03295 D226 3.07992 -0.00183 0.00237 -0.02302 -0.02066 3.05926 D227 -1.11755 0.00011 0.00521 -0.03451 -0.02929 -1.14684 D228 3.05840 -0.00118 -0.00140 0.00089 -0.00052 3.05789 D229 -1.18751 -0.00098 0.00094 -0.01240 -0.01147 -1.19899 D230 0.89820 0.00097 0.00377 -0.02388 -0.02011 0.87810 D231 -1.04776 -0.00036 -0.00370 0.02168 0.01800 -1.02977 D232 1.12107 -0.00011 -0.00318 0.02182 0.01862 1.13970 D233 -3.08922 0.00014 -0.00129 0.00889 0.00760 -3.08162 D234 -0.93528 -0.00427 -0.00258 0.01475 0.01215 -0.92312 D235 1.09035 -0.00151 -0.00024 -0.00457 -0.00481 1.08555 D236 -3.11679 -0.00048 0.00169 -0.00902 -0.00730 -3.12409 D237 -2.99296 -0.00264 -0.00370 0.02171 0.01797 -2.97499 D238 -0.96733 0.00012 -0.00136 0.00240 0.00101 -0.96632 D239 1.10872 0.00115 0.00057 -0.00206 -0.00148 1.10723 D240 1.22374 -0.00596 -0.00466 0.01715 0.01248 1.23622 D241 -3.03381 -0.00320 -0.00232 -0.00216 -0.00448 -3.03829 D242 -0.95777 -0.00217 -0.00039 -0.00661 -0.00698 -0.96474 D243 -1.48686 0.00048 0.00173 -0.00816 -0.00645 -1.49330 D244 2.67481 0.00405 0.00490 -0.01544 -0.01051 2.66430 D245 0.61291 0.00071 0.00370 -0.01696 -0.01327 0.59963 D246 3.14105 0.00008 -0.00035 0.00276 0.00245 -3.13969 D247 0.04224 -0.00012 0.00050 -0.00393 -0.00346 0.03879 D248 1.04764 -0.00056 0.00096 -0.00742 -0.00641 1.04123 D249 3.12779 0.00000 0.00000 0.00016 0.00016 3.12794 D250 -1.07426 0.00069 -0.00110 0.00891 0.00777 -1.06649 Item Value Threshold Converged? Maximum Force 0.059931 0.000450 NO RMS Force 0.006145 0.000300 NO Maximum Displacement 1.668091 0.001800 NO RMS Displacement 0.356208 0.001200 NO Predicted change in Energy=-2.489525D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:17:19 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.444688 0.107339 2.730515 2 6 0 -3.826589 -1.279080 0.758880 3 6 0 -5.305053 -0.888797 0.895255 4 6 0 -5.705363 -0.793929 2.384072 5 6 0 -4.713338 0.043473 3.146515 6 1 0 -5.899237 -1.687948 0.450448 7 1 0 -6.688679 -0.315989 2.419871 8 1 0 -5.029852 0.560283 4.041900 9 1 0 -3.710842 -2.340083 0.958679 10 8 0 -2.944037 -0.597629 1.670924 11 8 0 -3.244121 -0.893744 -0.467693 12 8 0 -5.620753 0.276077 0.150041 13 1 0 -5.026990 1.001927 0.410111 14 8 0 -5.731284 -2.097884 2.975244 15 1 0 -6.602531 -2.503788 2.815706 16 6 0 -2.286854 0.829521 3.366370 17 8 0 -2.342842 2.172056 3.549309 18 8 0 -1.265231 0.232521 3.621846 19 6 0 -3.478636 2.998401 3.226479 20 1 0 -3.678106 2.995504 2.149009 21 1 0 -4.378128 2.699324 3.762424 22 1 0 -3.195966 4.004388 3.536338 23 6 0 -3.142918 -0.354989 -2.747692 24 6 0 -1.037785 -1.293315 -2.005305 25 6 0 -1.525956 -2.658532 -2.489271 26 6 0 -3.058540 -2.754201 -2.193887 27 6 0 -3.674068 -1.387814 -1.749402 28 1 0 -3.391732 -0.713412 -3.747532 29 1 0 -1.018938 -3.428473 -1.894622 30 1 0 -3.545483 -3.013535 -3.133117 31 1 0 -4.762698 -1.423519 -1.777563 32 1 0 -1.226641 -1.279606 -0.934454 33 8 0 -1.720412 -0.223471 -2.634161 34 8 0 0.335248 -1.029055 -2.061072 35 8 0 -1.302522 -2.862714 -3.869424 36 1 0 -0.336821 -2.983483 -3.985621 37 8 0 -3.368516 -3.835217 -1.319184 38 1 0 -2.894020 -3.713672 -0.481520 39 6 0 -3.711965 1.052504 -2.655724 40 8 0 -3.318033 1.700139 -1.515659 41 8 0 -4.392482 1.523923 -3.532601 42 6 0 1.975475 0.459535 -3.021872 43 6 0 2.705017 -0.743955 -1.016153 44 6 0 3.144526 -1.828013 -2.017928 45 6 0 2.149685 -1.970703 -3.213192 46 6 0 1.143800 -0.822989 -3.226037 47 1 0 2.843039 0.432117 -3.697109 48 1 0 3.132051 -2.779649 -1.469332 49 1 0 2.730359 -1.933991 -4.139324 50 1 0 0.576144 -0.780586 -4.152259 51 1 0 1.834604 -1.080298 -0.473562 52 8 0 2.401107 0.512102 -1.660155 53 8 0 3.746463 -0.441537 -0.121889 54 8 0 4.427613 -1.543009 -2.533198 55 1 0 5.029941 -1.495366 -1.763461 56 8 0 1.372110 -3.171710 -3.155289 57 1 0 1.946565 -3.931529 -3.356025 58 6 0 1.205855 1.749519 -3.309076 59 8 0 1.715291 2.924531 -2.846354 60 8 0 0.161670 1.757698 -3.913194 61 6 0 3.045339 3.091613 -2.307864 62 1 0 3.790243 2.555413 -2.900594 63 1 0 3.242727 4.163419 -2.362841 64 1 0 3.103778 2.757684 -1.274319 65 6 0 4.952655 -0.534848 1.885977 66 6 0 4.476984 1.801655 2.283912 67 6 0 3.042486 1.616797 1.768209 68 6 0 2.593624 0.176148 2.010645 69 6 0 3.573475 -0.758127 1.262747 70 1 0 4.913772 -0.812272 2.947289 71 1 0 3.032454 1.806417 0.699077 72 1 0 2.679329 -0.055355 3.076590 73 1 0 3.279349 -1.804340 1.394066 74 1 0 4.897981 2.745118 1.930283 75 8 0 5.366719 0.824878 1.755953 76 8 0 4.371428 1.760384 3.688184 77 1 0 5.212827 2.061014 4.075322 78 8 0 2.151445 2.578424 2.319876 79 1 0 2.164284 2.488126 3.291672 80 8 0 1.220171 -0.015969 1.627913 81 1 0 0.677188 0.246566 2.396770 82 6 0 6.020974 -1.406216 1.220156 83 8 0 7.219270 -1.137703 1.739057 84 8 0 5.796895 -2.246478 0.373148 85 6 0 8.317907 -1.894317 1.192472 86 1 0 8.405207 -1.713938 0.118396 87 1 0 9.211503 -1.546247 1.709528 88 1 0 8.167910 -2.962631 1.366510 89 6 0 -3.566174 3.127499 -1.512856 90 1 0 -3.315118 3.483283 -0.511785 91 1 0 -2.930420 3.613911 -2.257566 92 1 0 -4.611640 3.340308 -1.733807 93 19 0 -0.378594 1.432059 -0.443691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0724567 0.0385629 0.0327677 Leave Link 202 at Thu Oct 23 05:17:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9293.6174424296 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:17:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.71D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 830 830 830 832 832 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:17:22 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:17:22 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.005839 0.023352 -0.002285 Rot= 0.999998 -0.000586 0.001140 -0.001176 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.79802355676 Leave Link 401 at Thu Oct 23 05:17:41 2014, MaxMem= 1048576000 cpu: 156.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.71256041098 DIIS: error= 6.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.71256041098 IErMin= 1 ErrMin= 6.51D-03 ErrMax= 6.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 GapD= 0.912 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.97D-04 MaxDP=4.80D-02 OVMax= 6.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.96D-04 CP: 9.96D-01 E= -3496.00826234712 Delta-E= -0.295701936142 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.00826234712 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-03 BMatP= 1.66D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.178D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.176D-01 0.102D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=2.60D-02 DE=-2.96D-01 OVMax= 3.75D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-04 CP: 9.96D-01 1.03D+00 E= -3496.00061752552 Delta-E= 0.007644821599 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.00826234712 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-02 BMatP= 6.32D-03 IDIUse=3 WtCom= 1.54D-01 WtEn= 8.46D-01 Coeff-Com: -0.473D-01 0.675D+00 0.373D+00 Coeff-En: 0.000D+00 0.682D+00 0.318D+00 Coeff: -0.727D-02 0.681D+00 0.326D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.83D-02 DE= 7.64D-03 OVMax= 3.01D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.65D-05 CP: 9.96D-01 1.06D+00 4.55D-01 E= -3496.01468869552 Delta-E= -0.014071170001 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01468869552 IErMin= 4 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.32D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: -0.240D-01 0.283D+00 0.149D+00 0.592D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.239D-01 0.282D+00 0.149D+00 0.593D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=2.64D-03 DE=-1.41D-02 OVMax= 5.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 9.96D-01 1.07D+00 4.45D-01 7.12D-01 E= -3496.01483826909 Delta-E= -0.000149573565 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01483826909 IErMin= 5 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.674D-02 0.630D-01 0.286D-01 0.386D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.274D+00 0.726D+00 Coeff: -0.673D-02 0.629D-01 0.285D-01 0.386D+00 0.529D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.38D-03 DE=-1.50D-04 OVMax= 2.53D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.44D-06 CP: 9.96D-01 1.07D+00 4.44D-01 8.07D-01 6.76D-01 E= -3496.01491636428 Delta-E= -0.000078095190 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01491636428 IErMin= 6 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.488D-02 0.135D-03 0.132D+00 0.249D+00 0.615D+00 Coeff: -0.111D-02 0.488D-02 0.135D-03 0.132D+00 0.249D+00 0.615D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=3.39D-04 DE=-7.81D-05 OVMax= 5.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 9.96D-01 1.07D+00 4.45D-01 8.29D-01 7.06D-01 CP: 7.20D-01 E= -3496.01491928843 Delta-E= -0.000002924149 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01491928843 IErMin= 7 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-07 BMatP= 4.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.467D-02-0.325D-02 0.326D-01 0.840D-01 0.362D+00 Coeff-Com: 0.529D+00 Coeff: 0.115D-03-0.467D-02-0.325D-02 0.326D-01 0.840D-01 0.362D+00 Coeff: 0.529D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.81D-04 DE=-2.92D-06 OVMax= 3.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.52D-07 CP: 9.96D-01 1.07D+00 4.46D-01 8.29D-01 7.17D-01 CP: 7.70D-01 6.06D-01 E= -3496.01491998470 Delta-E= -0.000000696267 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01491998470 IErMin= 8 ErrMin= 8.77D-06 ErrMax= 8.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 8.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.382D-02-0.215D-02 0.391D-02 0.220D-01 0.151D+00 Coeff-Com: 0.334D+00 0.495D+00 Coeff: 0.227D-03-0.382D-02-0.215D-02 0.391D-02 0.220D-01 0.151D+00 Coeff: 0.334D+00 0.495D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=5.21D-05 DE=-6.96D-07 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.04D-07 CP: 9.96D-01 1.07D+00 4.46D-01 8.29D-01 7.18D-01 CP: 7.87D-01 6.79D-01 6.31D-01 E= -3496.01492010968 Delta-E= -0.000000124988 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01492010968 IErMin= 9 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-04-0.119D-02-0.575D-03-0.243D-02-0.631D-03 0.241D-01 Coeff-Com: 0.902D-01 0.243D+00 0.648D+00 Coeff: 0.905D-04-0.119D-02-0.575D-03-0.243D-02-0.631D-03 0.241D-01 Coeff: 0.902D-01 0.243D+00 0.648D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=9.62D-06 DE=-1.25D-07 OVMax= 2.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 9.96D-01 1.07D+00 4.46D-01 8.30D-01 7.19D-01 CP: 7.90D-01 6.94D-01 7.01D-01 8.40D-01 E= -3496.01492011736 Delta-E= -0.000000007680 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.01492011736 IErMin=10 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 8.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.115D-03-0.198D-04-0.160D-02-0.288D-02-0.647D-02 Coeff-Com: 0.323D-02 0.591D-01 0.312D+00 0.637D+00 Coeff: 0.168D-04-0.115D-03-0.198D-04-0.160D-02-0.288D-02-0.647D-02 Coeff: 0.323D-02 0.591D-01 0.312D+00 0.637D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=3.97D-06 DE=-7.68D-09 OVMax= 7.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 9.96D-01 1.07D+00 4.46D-01 8.30D-01 7.19D-01 CP: 7.90D-01 6.97D-01 7.23D-01 9.07D-01 7.72D-01 E= -3496.01492011786 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.01492011786 IErMin=11 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-05 0.861D-04 0.581D-04-0.576D-03-0.150D-02-0.653D-02 Coeff-Com: -0.917D-02 0.312D-02 0.940D-01 0.350D+00 0.571D+00 Coeff: -0.184D-05 0.861D-04 0.581D-04-0.576D-03-0.150D-02-0.653D-02 Coeff: -0.917D-02 0.312D-02 0.940D-01 0.350D+00 0.571D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.86D-06 DE=-4.97D-10 OVMax= 2.39D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 9.96D-01 1.07D+00 4.46D-01 8.30D-01 7.19D-01 CP: 7.90D-01 6.98D-01 7.26D-01 9.23D-01 8.37D-01 CP: 7.03D-01 E= -3496.01492011817 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.01492011817 IErMin=12 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-05 0.650D-04 0.364D-04-0.160D-03-0.558D-03-0.316D-02 Coeff-Com: -0.588D-02-0.526D-02 0.196D-01 0.135D+00 0.345D+00 0.515D+00 Coeff: -0.295D-05 0.650D-04 0.364D-04-0.160D-03-0.558D-03-0.316D-02 Coeff: -0.588D-02-0.526D-02 0.196D-01 0.135D+00 0.345D+00 0.515D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=9.17D-07 DE=-3.15D-10 OVMax= 1.46D-06 SCF Done: E(RB3LYP) = -3496.01492012 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0075 KE= 3.469974785400D+03 PE=-2.675647037195D+04 EE= 1.049686322400D+04 Leave Link 502 at Thu Oct 23 05:23:45 2014, MaxMem= 1048576000 cpu: 2898.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:23:46 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:23:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:25:16 2014, MaxMem= 1048576000 cpu: 719.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.13625398D-01 1.25156009D+00 2.13453179D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184845 -0.004100065 -0.000374880 2 6 0.005175557 0.004601161 -0.002149955 3 6 0.000116586 0.003884734 -0.001466541 4 6 0.000761146 -0.002821371 0.001625407 5 6 -0.002578599 0.001353728 -0.003383280 6 1 -0.001284179 -0.001156350 -0.002429805 7 1 -0.002197146 0.000538986 0.000446032 8 1 -0.000317775 0.000873188 0.001301745 9 1 0.000203407 -0.005878267 0.001513800 10 8 -0.001780069 0.002414962 -0.005045312 11 8 -0.000105919 -0.008109156 0.003374746 12 8 -0.000926601 0.002216849 0.003520625 13 1 -0.000245352 -0.004111635 -0.000477327 14 8 -0.001613162 0.000135091 0.000052663 15 1 0.002675192 0.002176068 -0.000435499 16 6 -0.002684139 0.006638096 -0.001957450 17 8 0.001183124 -0.005065297 0.003513295 18 8 0.004666622 0.003513984 -0.001270910 19 6 0.000088812 -0.000789122 -0.001412232 20 1 0.000071806 -0.001120039 0.000032657 21 1 -0.000031018 -0.000986600 0.001181419 22 1 0.001327837 -0.000213804 0.000136810 23 6 0.003839242 -0.003340222 -0.001677505 24 6 0.002511459 -0.006411263 -0.003577757 25 6 -0.000615049 0.001448747 -0.005206319 26 6 0.001659881 -0.003203729 0.008339218 27 6 0.001060550 0.000606439 0.002761346 28 1 -0.000147477 0.000902501 -0.003680774 29 1 0.000669899 -0.000225529 0.001072286 30 1 -0.000511075 -0.000332441 -0.002971225 31 1 -0.002925332 -0.001966462 -0.002299050 32 1 0.000422566 0.001204239 0.005125916 33 8 0.002951294 0.004573835 0.003009193 34 8 -0.004390434 0.012722726 0.001397977 35 8 -0.001431762 0.002712892 -0.001516169 36 1 -0.003610287 -0.003324524 0.003548822 37 8 -0.003997599 0.006116000 0.001665065 38 1 0.002106651 -0.000212295 -0.001547503 39 6 -0.002188319 -0.003092192 -0.001356397 40 8 0.002054999 0.007897020 -0.005129510 41 8 0.001219300 0.005548479 0.008812544 42 6 -0.003321505 -0.003013059 0.005603309 43 6 0.006945488 0.002411580 0.002610284 44 6 -0.000593841 -0.001222607 -0.000594443 45 6 0.000844629 -0.002551867 -0.000954386 46 6 0.002890767 -0.003516927 -0.002079037 47 1 0.001475999 -0.001950521 -0.000253457 48 1 0.001388812 -0.001415719 0.001384310 49 1 0.003433121 -0.000938964 -0.001058667 50 1 -0.004856620 -0.000087894 -0.000393534 51 1 -0.004359389 -0.001333626 0.003486189 52 8 -0.001171005 0.000023041 0.005181635 53 8 -0.003307304 0.001677323 -0.002972287 54 8 0.000765372 0.000218819 0.000389627 55 1 -0.002413293 -0.000520155 -0.001958080 56 8 0.007056449 -0.001765895 -0.002058241 57 1 -0.000911936 0.002127668 0.000290167 58 6 0.006474219 0.005882630 0.001147559 59 8 -0.005773815 -0.004459135 0.001317390 60 8 -0.002754009 0.001251845 0.000615159 61 6 0.003412025 0.001802986 -0.002534812 62 1 -0.000353859 -0.000458375 -0.000403442 63 1 -0.001050977 -0.000160079 -0.001540573 64 1 -0.001069726 -0.000354219 0.000388262 65 6 -0.000683993 0.001124976 0.001553245 66 6 0.000593922 -0.004297224 -0.000652306 67 6 -0.002631880 0.005312862 0.003345806 68 6 -0.002017091 -0.000611275 -0.003791279 69 6 -0.003901829 0.001814883 -0.001090174 70 1 -0.000003696 -0.000615623 0.001609145 71 1 0.000895135 -0.000526862 -0.003863526 72 1 0.001211763 -0.001008200 0.002029225 73 1 -0.001200850 -0.001595220 -0.000836996 74 1 0.000396989 0.002509128 0.001406035 75 8 -0.000973214 0.003233025 0.000606617 76 8 0.004680789 0.000014695 0.001602640 77 1 -0.002263106 -0.001450918 -0.000901384 78 8 -0.003114821 -0.002342963 0.001413717 79 1 0.004000300 0.000809074 -0.002967988 80 8 0.000412290 0.001857720 -0.001469878 81 1 -0.000481053 -0.003315684 -0.002260173 82 6 0.000418058 0.002346895 0.002406659 83 8 0.000582445 -0.001087036 -0.001483887 84 8 0.001900201 -0.001555411 -0.000896744 85 6 0.002747216 -0.001995235 -0.001225871 86 1 -0.000313004 0.000154651 0.000032332 87 1 -0.001002628 0.000928724 0.000724663 88 1 -0.000424500 0.000155217 0.000052532 89 6 -0.002290749 -0.001201900 -0.002450572 90 1 0.000472447 -0.000977890 0.000887707 91 1 -0.000562584 0.000674938 -0.000677744 92 1 -0.001259192 0.000074201 -0.000825964 93 19 0.001063238 -0.005695763 -0.000954932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722726 RMS 0.002791828 Leave Link 716 at Thu Oct 23 05:25:16 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026678636 RMS 0.004239815 Search for a local minimum. Step number 7 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42398D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -3.25D-03 DEPred=-2.49D-02 R= 1.31D-01 Trust test= 1.31D-01 RLast= 4.34D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00296 0.00300 0.00303 0.00350 Eigenvalues --- 0.00501 0.00528 0.00602 0.00744 0.00761 Eigenvalues --- 0.00790 0.00798 0.00871 0.00897 0.01012 Eigenvalues --- 0.01098 0.01222 0.01241 0.01278 0.01290 Eigenvalues --- 0.01330 0.01493 0.01500 0.01515 0.01518 Eigenvalues --- 0.01546 0.01547 0.01553 0.01567 0.01574 Eigenvalues --- 0.01584 0.01595 0.01642 0.01654 0.01667 Eigenvalues --- 0.01697 0.01710 0.01801 0.01831 0.02061 Eigenvalues --- 0.02098 0.02109 0.02167 0.02233 0.02468 Eigenvalues --- 0.02772 0.02911 0.02942 0.03014 0.03252 Eigenvalues --- 0.03340 0.03460 0.04139 0.04206 0.04268 Eigenvalues --- 0.04358 0.04390 0.04503 0.04627 0.04652 Eigenvalues --- 0.04704 0.04733 0.04815 0.04841 0.04895 Eigenvalues --- 0.04966 0.04974 0.05095 0.05241 0.05293 Eigenvalues --- 0.05332 0.05389 0.05468 0.05543 0.05691 Eigenvalues --- 0.06116 0.06189 0.06266 0.06320 0.06445 Eigenvalues --- 0.06541 0.06569 0.06724 0.06824 0.06877 Eigenvalues --- 0.06898 0.06959 0.06988 0.07130 0.07148 Eigenvalues --- 0.07285 0.07631 0.07669 0.08128 0.08207 Eigenvalues --- 0.08632 0.09141 0.09412 0.09741 0.10006 Eigenvalues --- 0.10053 0.10087 0.10246 0.10310 0.10348 Eigenvalues --- 0.10386 0.10571 0.10692 0.10703 0.10758 Eigenvalues --- 0.10761 0.10766 0.11780 0.12156 0.12695 Eigenvalues --- 0.13077 0.13800 0.14763 0.15235 0.15332 Eigenvalues --- 0.15622 0.15895 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16035 0.16214 0.16672 0.16748 Eigenvalues --- 0.17101 0.17501 0.18101 0.18193 0.18547 Eigenvalues --- 0.18893 0.19303 0.19401 0.19607 0.19769 Eigenvalues --- 0.19976 0.20215 0.20346 0.20430 0.21192 Eigenvalues --- 0.21531 0.22279 0.23823 0.24225 0.24483 Eigenvalues --- 0.24692 0.24904 0.24954 0.24979 0.24989 Eigenvalues --- 0.24991 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25151 0.25312 0.25431 Eigenvalues --- 0.26033 0.26142 0.26201 0.26373 0.26549 Eigenvalues --- 0.26699 0.26764 0.26820 0.26837 0.28433 Eigenvalues --- 0.28628 0.28964 0.29452 0.30479 0.30950 Eigenvalues --- 0.31202 0.31448 0.31486 0.31536 0.31557 Eigenvalues --- 0.31583 0.31620 0.31653 0.31693 0.31711 Eigenvalues --- 0.31770 0.31837 0.31949 0.32000 0.32032 Eigenvalues --- 0.32086 0.32122 0.32741 0.33325 0.33353 Eigenvalues --- 0.33584 0.34094 0.34119 0.34160 0.34182 Eigenvalues --- 0.34183 0.34225 0.34241 0.34376 0.34382 Eigenvalues --- 0.34465 0.37563 0.39426 0.39551 0.39676 Eigenvalues --- 0.40790 0.40905 0.41057 0.41350 0.41446 Eigenvalues --- 0.41947 0.42368 0.43221 0.43421 0.43574 Eigenvalues --- 0.43807 0.43876 0.44106 0.44157 0.44407 Eigenvalues --- 0.44776 0.45018 0.45118 0.45264 0.45556 Eigenvalues --- 0.45841 0.47176 0.47644 0.48325 0.50422 Eigenvalues --- 0.51208 0.52043 0.53110 0.54969 0.55714 Eigenvalues --- 0.56846 0.57546 0.57609 0.57711 0.57821 Eigenvalues --- 0.57982 0.58015 0.58268 0.97439 0.97889 Eigenvalues --- 0.98439 1.00641 1.08797 RFO step: Lambda=-3.12912178D-02 EMin= 2.76398015D-03 Quartic linear search produced a step of -0.48508. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.28766549 RMS(Int)= 0.00838464 Iteration 2 RMS(Cart)= 0.08707698 RMS(Int)= 0.00064321 Iteration 3 RMS(Cart)= 0.00198925 RMS(Int)= 0.00017950 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00017950 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017950 ITry= 1 IFail=0 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52588 0.00260 -0.00256 0.00507 0.00251 2.52839 R2 2.58441 -0.00254 0.00056 0.00988 0.01044 2.59485 R3 2.84492 0.00461 -0.00478 0.00565 0.00086 2.84579 R4 2.90107 0.00243 0.00434 0.01002 0.01439 2.91545 R5 2.05194 0.00604 0.00712 0.01937 0.02648 2.07842 R6 2.72219 -0.00446 0.00713 -0.01174 -0.00460 2.71759 R7 2.66728 -0.00772 0.01056 -0.01456 -0.00400 2.66328 R8 2.91889 0.00187 0.00979 -0.00223 0.00755 2.92644 R9 2.06106 0.00254 0.00458 0.01103 0.01561 2.07667 R10 2.68044 -0.00289 -0.00222 -0.00904 -0.01127 2.66918 R11 2.84507 0.00097 0.00059 -0.00638 -0.00579 2.83928 R12 2.06717 0.00223 0.00452 0.01028 0.01480 2.08197 R13 2.70598 -0.00228 -0.00367 -0.00943 -0.01310 2.69288 R14 2.04317 0.00159 0.00309 0.00639 0.00948 2.05265 R15 2.71998 -0.00464 0.00271 -0.00959 -0.00688 2.71311 R16 1.83901 -0.00334 -0.00291 -0.01091 -0.01383 1.82519 R17 1.84118 -0.00323 -0.00391 -0.01191 -0.01582 1.82536 R18 2.56266 -0.00773 0.01278 -0.01569 -0.00291 2.55974 R19 2.28758 0.00194 0.00392 -0.00169 0.00223 2.28981 R20 2.72350 -0.00292 -0.00471 -0.01368 -0.01839 2.70511 R21 2.07073 -0.00004 -0.00100 0.00398 0.00298 2.07371 R22 2.05778 0.00088 0.00187 0.00278 0.00465 2.06243 R23 2.05965 0.00019 0.00143 0.00066 0.00209 2.06174 R24 2.89408 0.00399 0.01167 0.01617 0.02775 2.92182 R25 2.06149 0.00311 0.00547 0.01305 0.01852 2.08002 R26 2.70812 0.00009 0.00288 -0.00207 0.00077 2.70889 R27 2.87419 0.00917 0.00502 0.01711 0.02213 2.89632 R28 2.88847 0.00232 0.00507 0.01136 0.01653 2.90500 R29 2.05501 0.00499 0.00601 0.02015 0.02616 2.08116 R30 2.67649 0.00472 0.00396 -0.00108 0.00296 2.67944 R31 2.64438 -0.00205 0.00377 -0.01029 -0.00653 2.63785 R32 2.95500 -0.00063 0.00431 0.00149 0.00584 2.96084 R33 2.07309 0.00105 0.00421 0.00813 0.01234 2.08543 R34 2.67009 -0.00270 -0.00145 -0.00665 -0.00810 2.66199 R35 2.95394 -0.00513 0.00460 -0.01053 -0.00601 2.94792 R36 2.05843 0.00287 0.00538 0.01225 0.01763 2.07607 R37 2.69230 -0.00399 -0.00378 -0.01223 -0.01601 2.67630 R38 2.05901 0.00305 0.00478 0.01175 0.01653 2.07554 R39 2.70790 -0.00052 -0.00218 0.00376 0.00158 2.70947 R40 1.85219 -0.00357 -0.00287 -0.01013 -0.01300 1.83919 R41 1.83372 -0.00033 -0.00255 -0.00552 -0.00808 1.82564 R42 2.58717 -0.00422 -0.00010 -0.00193 -0.00203 2.58514 R43 2.27887 -0.00493 -0.00013 -0.00149 -0.00163 2.27724 R44 2.73778 -0.00079 -0.01025 -0.00763 -0.01788 2.71990 R45 2.91425 -0.00799 -0.00710 0.00809 0.00096 2.91521 R46 2.07815 0.00137 0.00442 0.00796 0.01237 2.09052 R47 2.69788 -0.00097 0.00029 -0.00913 -0.00881 2.68906 R48 2.89002 -0.00145 -0.00753 0.00325 -0.00428 2.88574 R49 2.91036 0.00338 0.00345 0.01134 0.01474 2.92511 R50 2.03981 0.00568 0.00879 0.01903 0.02781 2.06762 R51 2.72853 -0.00341 0.00374 -0.02513 -0.02139 2.70714 R52 2.65624 -0.00785 0.00717 -0.01793 -0.01076 2.64548 R53 2.95108 0.00191 0.00400 0.00575 0.00976 2.96083 R54 2.07588 0.00190 0.00359 0.00907 0.01266 2.08854 R55 2.66783 -0.00099 0.00040 -0.00387 -0.00347 2.66435 R56 2.88406 0.00993 0.01105 0.02226 0.03336 2.91741 R57 2.06686 0.00269 0.00499 0.01216 0.01715 2.08400 R58 2.70594 -0.00371 -0.00385 -0.00837 -0.01222 2.69371 R59 2.05444 0.00287 0.00486 0.01306 0.01791 2.07235 R60 2.70394 -0.00437 -0.00106 -0.01620 -0.01726 2.68669 R61 1.84919 -0.00305 -0.00396 -0.01224 -0.01620 1.83299 R62 1.83957 -0.00226 -0.00332 -0.01085 -0.01416 1.82540 R63 2.57328 -0.00589 0.01217 -0.01427 -0.00210 2.57118 R64 2.27972 0.00209 0.00601 -0.00116 0.00485 2.28458 R65 6.21651 -0.00079 0.01725 0.01096 0.02821 6.24472 R66 2.72993 -0.00057 -0.00522 -0.01270 -0.01791 2.71201 R67 2.06467 0.00020 0.00046 0.00119 0.00165 2.06631 R68 2.06210 -0.00027 0.00105 -0.00008 0.00097 2.06307 R69 2.05550 0.00042 0.00165 0.00686 0.00851 2.06400 R70 2.89097 0.00416 0.00322 0.01741 0.02057 2.91154 R71 2.07428 0.00171 0.00421 0.00915 0.01336 2.08764 R72 2.69722 0.00186 -0.00011 0.00131 0.00115 2.69837 R73 2.89314 0.00350 -0.00341 0.01141 0.00800 2.90114 R74 2.90176 0.00282 0.00578 0.01322 0.01907 2.92083 R75 2.06354 0.00187 0.00500 0.00892 0.01392 2.07746 R76 2.68877 -0.00160 0.00053 -0.00910 -0.00849 2.68028 R77 2.66232 0.00056 -0.00165 -0.00264 -0.00428 2.65804 R78 2.88808 0.00171 0.00120 0.01870 0.01997 2.90805 R79 2.05198 0.00371 0.00430 0.02071 0.02501 2.07699 R80 2.68781 -0.00220 -0.00218 -0.01268 -0.01486 2.67295 R81 2.92287 -0.00430 0.00328 -0.00859 -0.00542 2.91745 R82 2.06766 0.00228 0.00539 0.01028 0.01568 2.08333 R83 2.71869 0.00125 -0.00520 -0.00976 -0.01496 2.70373 R84 2.06864 0.00175 0.00385 0.00926 0.01311 2.08175 R85 1.84014 -0.00276 -0.00398 -0.01079 -0.01477 1.82537 R86 1.84450 -0.00298 -0.00331 -0.01278 -0.01609 1.82841 R87 1.84662 -0.00240 -0.00484 -0.01039 -0.01523 1.83139 R88 2.51927 0.00032 0.00676 0.00648 0.01324 2.53252 R89 2.29403 0.00135 0.00074 0.00079 0.00153 2.29556 R90 2.72424 0.00133 -0.00736 -0.00475 -0.01211 2.71213 R91 2.06473 -0.00003 0.00067 0.00051 0.00117 2.06591 R92 2.05886 -0.00018 0.00111 0.00043 0.00154 2.06040 R93 2.06498 -0.00009 0.00068 0.00042 0.00110 2.06608 R94 2.06297 0.00060 -0.00067 0.00535 0.00468 2.06765 R95 2.06610 0.00043 0.00136 0.00025 0.00161 2.06770 R96 2.05894 0.00139 0.00198 0.00291 0.00488 2.06382 A1 2.16997 -0.00123 0.00103 0.00424 0.00531 2.17527 A2 2.24137 0.00303 -0.00495 -0.01895 -0.02390 2.21747 A3 1.86813 -0.00179 0.00472 0.01485 0.01958 1.88771 A4 1.91211 -0.00175 0.00567 0.00225 0.00791 1.92002 A5 1.99711 0.00055 -0.00045 0.01236 0.01192 2.00903 A6 1.98801 0.00873 0.01046 0.00061 0.01108 1.99909 A7 1.85504 0.00211 -0.00222 0.00086 -0.00153 1.85351 A8 1.96348 -0.00163 -0.01008 -0.00883 -0.01887 1.94461 A9 1.73982 -0.00880 -0.00564 -0.00791 -0.01362 1.72621 A10 1.92925 -0.00172 -0.00034 -0.00171 -0.00202 1.92724 A11 1.87775 -0.00006 0.00495 0.00382 0.00876 1.88651 A12 1.95677 0.00237 0.00189 0.00887 0.01078 1.96754 A13 1.87225 0.00158 0.00695 0.00554 0.01246 1.88471 A14 1.98044 -0.00173 -0.00266 -0.00837 -0.01105 1.96939 A15 1.84026 -0.00029 -0.01055 -0.00784 -0.01840 1.82187 A16 1.92999 -0.00098 0.00389 -0.00420 -0.00034 1.92966 A17 1.86643 0.00007 0.00579 0.00698 0.01278 1.87921 A18 1.92484 0.00073 -0.00064 -0.00015 -0.00083 1.92401 A19 1.90998 0.00009 -0.00253 0.00295 0.00041 1.91039 A20 1.88531 0.00032 -0.00443 -0.00283 -0.00724 1.87807 A21 1.94774 -0.00026 -0.00201 -0.00276 -0.00477 1.94297 A22 2.08789 0.00016 -0.00031 0.00615 0.00587 2.09376 A23 2.10919 -0.00028 0.00322 -0.00017 0.00305 2.11224 A24 2.08560 0.00013 -0.00274 -0.00601 -0.00875 2.07685 A25 2.10610 0.00178 0.00209 -0.01478 -0.01265 2.09345 A26 2.16139 0.01852 0.00256 -0.07303 -0.07047 2.09091 A27 1.91382 -0.00380 -0.00023 -0.01427 -0.01450 1.89932 A28 1.90494 -0.00224 -0.00312 -0.01333 -0.01645 1.88848 A29 2.09455 0.00034 -0.00249 0.02247 0.01985 2.11440 A30 2.09627 0.00475 0.01378 0.02579 0.03946 2.13574 A31 2.08818 -0.00513 -0.01076 -0.04628 -0.05718 2.03100 A32 2.17724 -0.00460 -0.01066 -0.01797 -0.02863 2.14861 A33 1.94142 -0.00048 0.00171 0.00076 0.00246 1.94388 A34 1.96412 -0.00150 -0.00007 -0.00475 -0.00483 1.95928 A35 1.83500 -0.00139 0.00073 -0.01485 -0.01414 1.82087 A36 1.91013 0.00087 -0.00292 0.00455 0.00163 1.91176 A37 1.90625 0.00129 0.00038 0.00673 0.00710 1.91335 A38 1.90478 0.00126 0.00035 0.00747 0.00778 1.91256 A39 1.87209 0.00166 0.00127 -0.00301 -0.00174 1.87035 A40 1.93319 -0.00625 -0.00249 0.00948 0.00693 1.94012 A41 2.04307 0.00307 0.01012 -0.00922 0.00079 2.04386 A42 1.90621 0.00348 -0.00529 -0.01468 -0.01997 1.88624 A43 1.84849 -0.00362 -0.00616 0.00262 -0.00347 1.84502 A44 1.85632 0.00198 0.00129 0.01329 0.01460 1.87092 A45 1.84168 -0.00417 0.00095 0.00282 0.00366 1.84534 A46 1.96076 0.00279 -0.00840 0.01780 0.00958 1.97034 A47 2.05943 0.01985 0.01819 0.01861 0.03681 2.09624 A48 1.92197 0.00118 0.00937 -0.01458 -0.00540 1.91657 A49 1.77957 -0.00655 -0.01543 0.00220 -0.01360 1.76598 A50 1.88869 -0.01416 -0.00446 -0.02946 -0.03426 1.85443 A51 1.88373 -0.00438 -0.00281 -0.00245 -0.00532 1.87841 A52 1.88349 -0.00139 -0.00059 0.00685 0.00624 1.88973 A53 1.96908 0.00626 0.00378 0.00156 0.00521 1.97430 A54 1.88351 0.00049 0.00612 0.01149 0.01756 1.90106 A55 1.90780 -0.00069 -0.00312 -0.01461 -0.01767 1.89013 A56 1.93367 -0.00060 -0.00314 -0.00207 -0.00516 1.92851 A57 1.96727 0.00125 0.00031 -0.00398 -0.00374 1.96352 A58 1.86484 0.00025 0.01216 -0.00140 0.01082 1.87566 A59 1.95588 0.00126 -0.00160 0.01696 0.01523 1.97111 A60 1.85174 -0.00077 0.00640 0.00941 0.01593 1.86767 A61 1.98559 -0.00314 -0.00691 -0.02023 -0.02702 1.95857 A62 1.82500 0.00124 -0.00937 0.00040 -0.00905 1.81595 A63 1.81869 -0.00313 0.01264 0.03175 0.04451 1.86320 A64 2.02154 -0.00476 -0.01308 -0.03491 -0.04812 1.97342 A65 1.90997 0.00575 0.00614 -0.00020 0.00504 1.91501 A66 1.84168 0.00541 -0.01280 0.00549 -0.00696 1.83472 A67 1.93026 -0.00037 0.00668 0.00468 0.01117 1.94143 A68 1.93632 -0.00287 0.00084 -0.00312 -0.00246 1.93386 A69 2.03115 0.00087 -0.00121 -0.01936 -0.02043 2.01072 A70 2.23090 0.02242 0.01232 -0.04517 -0.03285 2.19805 A71 1.86441 -0.00489 0.00036 -0.01683 -0.01648 1.84793 A72 1.90558 -0.00221 0.00146 -0.00985 -0.00839 1.89719 A73 1.96109 0.01420 0.02477 0.01594 0.04070 2.00179 A74 2.12812 0.00351 0.00233 0.02224 0.02457 2.15269 A75 2.19316 -0.01773 -0.02701 -0.03826 -0.06527 2.12789 A76 2.00246 -0.00988 -0.01538 0.01356 -0.00182 2.00064 A77 1.90015 0.00377 0.00463 0.00453 0.00923 1.90938 A78 1.89408 0.00119 0.00086 0.00606 0.00641 1.90049 A79 1.98803 -0.01101 -0.00557 -0.01667 -0.02251 1.96552 A80 1.92984 -0.00059 -0.00261 0.00423 0.00174 1.93158 A81 1.87835 0.00657 0.00246 0.02996 0.03263 1.91098 A82 1.87350 0.00007 0.00005 -0.02807 -0.02817 1.84532 A83 1.91533 -0.00341 -0.00670 0.00979 0.00281 1.91814 A84 1.96305 0.00221 -0.00083 0.02156 0.02106 1.98411 A85 1.93246 0.00977 0.00605 0.04016 0.04635 1.97881 A86 1.90238 0.00127 0.00706 -0.01935 -0.01256 1.88982 A87 1.92271 -0.00402 0.00282 -0.00441 -0.00266 1.92004 A88 1.82611 -0.00604 -0.00806 -0.05108 -0.05956 1.76655 A89 1.96100 -0.00142 -0.00474 -0.00999 -0.01489 1.94611 A90 1.85636 -0.00124 -0.00026 0.01006 0.00994 1.86629 A91 1.93337 0.00273 0.00833 0.00539 0.01354 1.94690 A92 1.87114 0.00019 0.00412 0.01319 0.01730 1.88844 A93 1.89450 -0.00006 -0.00156 -0.01304 -0.01440 1.88010 A94 1.94710 -0.00032 -0.00618 -0.00508 -0.01130 1.93579 A95 1.93649 -0.00291 0.00462 -0.00719 -0.00258 1.93392 A96 1.88265 0.00265 0.00984 -0.00461 0.00525 1.88789 A97 1.97319 -0.00426 -0.01147 0.00346 -0.00804 1.96515 A98 1.89394 -0.00079 -0.00553 0.01055 0.00515 1.89909 A99 1.84750 0.00714 0.00904 0.00705 0.01600 1.86350 A100 1.92911 -0.00183 -0.00671 -0.00880 -0.01561 1.91350 A101 1.89259 -0.02230 -0.02734 -0.01540 -0.04298 1.84961 A102 1.83062 0.01775 0.02651 0.01945 0.04586 1.87648 A103 1.98626 0.00115 0.00486 -0.01593 -0.01200 1.97426 A104 1.84300 -0.00003 -0.00358 0.00006 -0.00313 1.83987 A105 1.94115 0.00380 0.00074 -0.00777 -0.00747 1.93368 A106 1.96129 -0.00059 -0.00210 0.02114 0.01911 1.98039 A107 2.04445 -0.00253 0.00180 -0.01137 -0.00947 2.03499 A108 2.06971 -0.02668 -0.01677 -0.06733 -0.08409 1.98562 A109 1.85684 -0.00139 0.00756 -0.00522 0.00234 1.85918 A110 1.90273 -0.00105 -0.00358 -0.01021 -0.01379 1.88894 A111 2.06662 0.00591 0.01265 0.02884 0.04136 2.10798 A112 2.13571 -0.00138 0.00002 0.01923 0.01914 2.15485 A113 1.56820 -0.01905 0.01371 -0.03407 -0.01987 1.54834 A114 2.08074 -0.00459 -0.01265 -0.04849 -0.06122 2.01952 A115 1.53827 0.01203 -0.01148 0.00706 -0.00371 1.53455 A116 1.59075 0.00365 -0.00137 0.00171 0.00051 1.59125 A117 2.17841 0.00137 0.00029 -0.01390 -0.01360 2.16480 A118 1.94844 -0.00049 0.00485 0.00006 0.00492 1.95337 A119 1.83523 -0.00197 -0.00085 -0.01427 -0.01515 1.82008 A120 1.94781 -0.00097 0.00100 -0.00584 -0.00485 1.94296 A121 1.90856 0.00069 -0.00016 0.00526 0.00510 1.91366 A122 1.90518 0.00099 -0.00019 0.00546 0.00528 1.91047 A123 1.91738 0.00174 -0.00493 0.00919 0.00421 1.92159 A124 1.90188 -0.00049 -0.00174 -0.00551 -0.00726 1.89462 A125 1.94277 -0.00043 0.00074 0.00038 0.00097 1.94374 A126 1.94856 0.00258 0.00188 0.01559 0.01758 1.96614 A127 1.91679 -0.00007 -0.00228 0.00088 -0.00142 1.91537 A128 1.87692 -0.00077 0.00104 -0.00315 -0.00212 1.87480 A129 1.87565 -0.00085 0.00033 -0.00833 -0.00795 1.86770 A130 1.93416 -0.00054 0.00356 0.00160 0.00508 1.93924 A131 1.95726 0.00050 0.00370 0.00180 0.00555 1.96280 A132 1.83510 0.00273 0.00503 0.02103 0.02606 1.86115 A133 1.80481 0.00067 -0.00567 -0.00626 -0.01203 1.79278 A134 1.95734 -0.00078 0.00502 -0.00005 0.00463 1.96197 A135 1.97861 -0.00272 -0.01159 -0.01876 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1.06524 D198 0.97198 -0.00040 -0.00271 -0.01753 -0.02035 0.95163 D199 -1.13581 0.00055 0.00052 -0.01144 -0.01093 -1.14674 D200 3.11063 0.00197 0.00031 -0.00349 -0.00323 3.10739 D201 3.08632 -0.00009 0.00438 0.00256 0.00691 3.09323 D202 -0.09189 -0.00012 0.00120 -0.00081 0.00032 -0.09156 D203 -1.11145 0.00033 0.00402 0.00296 0.00699 -1.10445 D204 1.99353 0.00030 0.00084 -0.00041 0.00041 1.99394 D205 0.95126 -0.00060 0.00206 -0.00205 0.00008 0.95134 D206 -2.22695 -0.00063 -0.00112 -0.00543 -0.00650 -2.23345 D207 2.92431 0.00075 -0.00918 0.00414 -0.00506 2.91925 D208 0.85827 0.00135 -0.01770 -0.00308 -0.02083 0.83744 D209 -1.15553 0.00037 -0.00872 0.00684 -0.00192 -1.15745 D210 0.91725 -0.00005 -0.00665 0.00980 0.00329 0.92054 D211 -1.14880 0.00056 -0.01517 0.00259 -0.01248 -1.16128 D212 3.12059 -0.00043 -0.00619 0.01251 0.00643 3.12702 D213 -1.24036 0.00118 0.00208 0.01780 0.01993 -1.22043 D214 2.97678 0.00179 -0.00645 0.01059 0.00416 2.98094 D215 0.96298 0.00081 0.00254 0.02050 0.02308 0.98606 D216 -0.89523 -0.00139 0.00604 -0.00603 0.00002 -0.89520 D217 -2.97980 -0.00140 0.00337 -0.00507 -0.00154 -2.98134 D218 1.17968 0.00060 0.00702 0.00934 0.01623 1.19592 D219 -2.93172 -0.00027 -0.00031 -0.00463 -0.00513 -2.93685 D220 -0.82842 0.00036 0.01020 0.01058 0.02079 -0.80764 D221 1.20753 -0.00114 -0.00135 -0.01008 -0.01124 1.19629 D222 -1.03323 0.00001 0.00247 -0.00055 0.00207 -1.03116 D223 0.99309 -0.00023 0.00778 0.00757 0.01545 1.00854 D224 3.07017 0.00276 0.01197 0.02870 0.04083 3.11099 D225 1.03295 -0.00067 0.00471 -0.00192 0.00284 1.03578 D226 3.05926 -0.00091 0.01002 0.00621 0.01622 3.07548 D227 -1.14684 0.00208 0.01421 0.02734 0.04160 -1.10525 D228 3.05789 0.00005 0.00025 -0.00472 -0.00440 3.05348 D229 -1.19899 -0.00019 0.00557 0.00341 0.00898 -1.19000 D230 0.87810 0.00280 0.00975 0.02454 0.03436 0.91245 D231 -1.02977 0.00270 -0.00873 0.00292 -0.00587 -1.03564 D232 1.13970 0.00129 -0.00903 0.00050 -0.00848 1.13122 D233 -3.08162 0.00191 -0.00369 0.00923 0.00556 -3.07606 D234 -0.92312 -0.00450 -0.00590 -0.03129 -0.03697 -0.96009 D235 1.08555 -0.00030 0.00233 -0.01027 -0.00805 1.07750 D236 -3.12409 0.00053 0.00354 0.00904 0.01238 -3.11171 D237 -2.97499 -0.00396 -0.00872 -0.03601 -0.04445 -3.01944 D238 -0.96632 0.00024 -0.00049 -0.01499 -0.01552 -0.98184 D239 1.10723 0.00107 0.00072 0.00432 0.00490 1.11213 D240 1.23622 -0.00354 -0.00605 -0.04324 -0.04895 1.18728 D241 -3.03829 0.00066 0.00217 -0.02222 -0.02002 -3.05831 D242 -0.96474 0.00150 0.00338 -0.00291 0.00040 -0.96434 D243 -1.49330 -0.00138 0.00313 -0.00451 -0.00146 -1.49476 D244 2.66430 -0.00239 0.00510 0.01136 0.01639 2.68069 D245 0.59963 -0.00032 0.00644 0.00876 0.01534 0.61497 D246 -3.13969 -0.00007 -0.00119 -0.00178 -0.00292 3.14058 D247 0.03879 -0.00018 0.00168 0.00068 0.00231 0.04110 D248 1.04123 0.00027 0.00311 0.00414 0.00726 1.04849 D249 3.12794 0.00004 -0.00008 0.00033 0.00025 3.12819 D250 -1.06649 -0.00017 -0.00377 -0.00364 -0.00741 -1.07390 Item Value Threshold Converged? Maximum Force 0.026679 0.000450 NO RMS Force 0.004240 0.000300 NO Maximum Displacement 1.495067 0.001800 NO RMS Displacement 0.369441 0.001200 NO Predicted change in Energy=-1.585988D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:25:16 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.193491 -0.130528 2.862006 2 6 0 -3.728432 -1.223817 0.754017 3 6 0 -5.166146 -0.702750 0.958154 4 6 0 -5.544638 -0.735276 2.459444 5 6 0 -4.460783 -0.109228 3.290573 6 1 0 -5.851499 -1.372980 0.420823 7 1 0 -6.477838 -0.162524 2.581551 8 1 0 -4.720560 0.332946 4.248100 9 1 0 -3.713981 -2.321909 0.814537 10 8 0 -2.767511 -0.756321 1.716394 11 8 0 -3.100897 -0.764866 -0.421495 12 8 0 -5.377233 0.562511 0.366865 13 1 0 -4.713784 1.178419 0.703548 14 8 0 -5.701643 -2.081623 2.899164 15 1 0 -6.609377 -2.355428 2.714533 16 6 0 -1.984972 0.415235 3.575753 17 8 0 -1.909785 1.720963 3.928238 18 8 0 -1.004652 -0.260351 3.801162 19 6 0 -2.966444 2.657024 3.690759 20 1 0 -3.140688 2.799518 2.616733 21 1 0 -3.898220 2.360374 4.175450 22 1 0 -2.606015 3.588289 4.130269 23 6 0 -3.008568 -0.154827 -2.734716 24 6 0 -1.034831 -1.342296 -2.034139 25 6 0 -1.698168 -2.650656 -2.493869 26 6 0 -3.227829 -2.545866 -2.171314 27 6 0 -3.642816 -1.116685 -1.703611 28 1 0 -3.314611 -0.501616 -3.733520 29 1 0 -1.265514 -3.481550 -1.910537 30 1 0 -3.775738 -2.751479 -3.101075 31 1 0 -4.736228 -1.014678 -1.684489 32 1 0 -1.208675 -1.284939 -0.948155 33 8 0 -1.577197 -0.196239 -2.668831 34 8 0 0.352709 -1.202075 -2.093972 35 8 0 -1.552679 -2.889140 -3.874555 36 1 0 -0.619241 -3.131273 -4.006052 37 8 0 -3.674059 -3.551719 -1.279765 38 1 0 -3.184425 -3.470420 -0.450926 39 6 0 -3.423067 1.318937 -2.662024 40 8 0 -2.955816 1.990635 -1.565706 41 8 0 -4.070112 1.867937 -3.517656 42 6 0 1.933806 0.258965 -3.103183 43 6 0 2.750438 -0.909734 -1.136038 44 6 0 3.211559 -1.997941 -2.135623 45 6 0 2.184691 -2.175272 -3.305656 46 6 0 1.132077 -1.046080 -3.287289 47 1 0 2.785200 0.269909 -3.809452 48 1 0 3.263480 -2.948883 -1.574823 49 1 0 2.737977 -2.130148 -4.258557 50 1 0 0.521898 -1.002984 -4.197477 51 1 0 1.886852 -1.267968 -0.567682 52 8 0 2.395264 0.330428 -1.758991 53 8 0 3.761365 -0.495138 -0.260864 54 8 0 4.461461 -1.681099 -2.705899 55 1 0 5.089775 -1.608527 -1.970499 56 8 0 1.469454 -3.405645 -3.224861 57 1 0 2.077793 -4.123657 -3.442717 58 6 0 1.080197 1.507376 -3.314757 59 8 0 1.491370 2.718730 -2.851269 60 8 0 -0.003886 1.490906 -3.849590 61 6 0 2.815877 2.986393 -2.367894 62 1 0 3.581620 2.532272 -3.002745 63 1 0 2.902855 4.073886 -2.408731 64 1 0 2.941601 2.638121 -1.340347 65 6 0 4.753536 -0.401870 1.905156 66 6 0 3.956553 1.872346 2.129896 67 6 0 2.639255 1.514077 1.405075 68 6 0 2.321221 0.027834 1.646050 69 6 0 3.501912 -0.805034 1.102210 70 1 0 4.589949 -0.663363 2.965954 71 1 0 2.777681 1.692890 0.329493 72 1 0 2.250461 -0.160430 2.730002 73 1 0 3.304645 -1.881779 1.225742 74 1 0 4.335213 2.851041 1.802277 75 8 0 5.018506 0.996378 1.788375 76 8 0 3.679662 1.838577 3.508532 77 1 0 4.421672 2.234301 3.983787 78 8 0 1.576012 2.376534 1.760584 79 1 0 1.441565 2.310957 2.716505 80 8 0 1.088000 -0.358786 1.032252 81 1 0 0.376646 -0.149105 1.656129 82 6 0 6.017303 -1.138898 1.439779 83 8 0 7.094693 -0.720619 2.118213 84 8 0 6.053476 -2.020313 0.604650 85 6 0 8.346887 -1.334284 1.778779 86 1 0 8.589955 -1.160652 0.727151 87 1 0 9.077976 -0.848619 2.425638 88 1 0 8.315811 -2.409780 1.972946 89 6 0 -3.061760 3.423561 -1.650052 90 1 0 -2.770654 3.789725 -0.660937 91 1 0 -2.381143 3.807645 -2.415867 92 1 0 -4.082973 3.734767 -1.880310 93 19 0 -0.295438 0.977211 -0.357279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0725074 0.0411584 0.0341570 Leave Link 202 at Thu Oct 23 05:25:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9438.1681614647 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:25:17 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.49D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 835 835 841 841 841 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:25:20 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:25:20 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.012930 -0.063813 0.000740 Rot= 0.999998 -0.001145 -0.001359 -0.000421 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.77103574810 Leave Link 401 at Thu Oct 23 05:25:40 2014, MaxMem= 1048576000 cpu: 161.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.66277197980 DIIS: error= 7.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.66277197980 IErMin= 1 ErrMin= 7.37D-03 ErrMax= 7.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 1.88D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 GapD= 0.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.44D-04 MaxDP=4.39D-02 OVMax= 5.31D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.43D-04 CP: 9.97D-01 E= -3495.98724475107 Delta-E= -0.324472771272 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.98724475107 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-03 BMatP= 1.88D-01 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: -0.210D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.102D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=2.59D-02 DE=-3.24D-01 OVMax= 3.10D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 9.96D-01 1.03D+00 E= -3495.98224786095 Delta-E= 0.004996890126 Rises=F Damp=F DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.98724475107 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 6.20D-03 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.433D-01 0.655D+00 0.389D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.663D-02 0.647D+00 0.360D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.94D-02 DE= 5.00D-03 OVMax= 2.20D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.26D-05 CP: 9.97D-01 1.06D+00 4.77D-01 E= -3495.99347587716 Delta-E= -0.011228016214 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.99347587716 IErMin= 4 ErrMin= 6.49D-04 ErrMax= 6.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-04 BMatP= 6.20D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: -0.218D-01 0.267D+00 0.194D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.217D-01 0.265D+00 0.193D+00 0.564D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=3.26D-03 DE=-1.12D-02 OVMax= 6.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 9.97D-01 1.06D+00 4.83D-01 6.83D-01 E= -3495.99372715778 Delta-E= -0.000251280613 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.99372715778 IErMin= 5 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.741D-02 0.743D-01 0.662D-01 0.358D+00 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.198D+00 0.802D+00 Coeff: -0.739D-02 0.741D-01 0.660D-01 0.358D+00 0.510D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.27D-03 DE=-2.51D-04 OVMax= 2.30D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.45D-06 CP: 9.97D-01 1.07D+00 4.84D-01 7.51D-01 6.73D-01 E= -3495.99380157885 Delta-E= -0.000074421072 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.99380157885 IErMin= 6 ErrMin= 4.40D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.687D-02 0.110D-01 0.113D+00 0.256D+00 0.615D+00 Coeff: -0.121D-02 0.687D-02 0.110D-01 0.113D+00 0.256D+00 0.615D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=2.27D-04 DE=-7.44D-05 OVMax= 3.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 9.97D-01 1.07D+00 4.89D-01 7.70D-01 7.10D-01 CP: 7.35D-01 E= -3495.99380594908 Delta-E= -0.000004370233 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.99380594908 IErMin= 7 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-07 BMatP= 5.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.403D-02-0.915D-03 0.207D-01 0.792D-01 0.309D+00 Coeff-Com: 0.596D+00 Coeff: 0.115D-03-0.403D-02-0.915D-03 0.207D-01 0.792D-01 0.309D+00 Coeff: 0.596D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=9.58D-05 DE=-4.37D-06 OVMax= 1.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.02D-07 CP: 9.97D-01 1.07D+00 4.89D-01 7.71D-01 7.20D-01 CP: 7.71D-01 7.05D-01 E= -3495.99380641321 Delta-E= -0.000000464126 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.99380641321 IErMin= 8 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-08 BMatP= 6.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.298D-02-0.149D-02 0.202D-02 0.232D-01 0.123D+00 Coeff-Com: 0.342D+00 0.514D+00 Coeff: 0.171D-03-0.298D-02-0.149D-02 0.202D-02 0.232D-01 0.123D+00 Coeff: 0.342D+00 0.514D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=5.35D-05 DE=-4.64D-07 OVMax= 8.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 9.97D-01 1.07D+00 4.89D-01 7.71D-01 7.24D-01 CP: 7.81D-01 7.52D-01 6.84D-01 E= -3495.99380647314 Delta-E= -0.000000059932 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.99380647314 IErMin= 9 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 8.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-04-0.133D-02-0.851D-03-0.218D-02 0.214D-02 0.302D-01 Coeff-Com: 0.129D+00 0.343D+00 0.501D+00 Coeff: 0.955D-04-0.133D-02-0.851D-03-0.218D-02 0.214D-02 0.302D-01 Coeff: 0.129D+00 0.343D+00 0.501D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.42D-05 DE=-5.99D-08 OVMax= 2.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 9.97D-01 1.07D+00 4.89D-01 7.72D-01 7.24D-01 CP: 7.84D-01 7.66D-01 7.63D-01 6.88D-01 E= -3495.99380648814 Delta-E= -0.000000015003 Rises=F Damp=F DIIS: error= 7.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.99380648814 IErMin=10 ErrMin= 7.84D-07 ErrMax= 7.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.183D-03-0.186D-03-0.138D-02-0.268D-02-0.471D-02 Coeff-Com: 0.990D-02 0.919D-01 0.262D+00 0.646D+00 Coeff: 0.200D-04-0.183D-03-0.186D-03-0.138D-02-0.268D-02-0.471D-02 Coeff: 0.990D-02 0.919D-01 0.262D+00 0.646D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=5.69D-06 DE=-1.50D-08 OVMax= 9.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 9.97D-01 1.07D+00 4.89D-01 7.72D-01 7.24D-01 CP: 7.84D-01 7.73D-01 7.90D-01 7.62D-01 7.95D-01 E= -3495.99380648921 Delta-E= -0.000000001068 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.99380648921 IErMin=11 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-06 0.632D-04 0.213D-05-0.487D-03-0.173D-02-0.625D-02 Coeff-Com: -0.977D-02 0.987D-02 0.847D-01 0.350D+00 0.573D+00 Coeff: -0.449D-06 0.632D-04 0.213D-05-0.487D-03-0.173D-02-0.625D-02 Coeff: -0.977D-02 0.987D-02 0.847D-01 0.350D+00 0.573D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.76D-06 DE=-1.07D-09 OVMax= 3.55D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 9.97D-01 1.07D+00 4.89D-01 7.72D-01 7.24D-01 CP: 7.85D-01 7.74D-01 7.94D-01 7.83D-01 8.50D-01 CP: 6.96D-01 E= -3495.99380648907 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3495.99380648921 IErMin=12 ErrMin= 7.55D-08 ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-05 0.610D-04 0.250D-04-0.108D-03-0.674D-03-0.308D-02 Coeff-Com: -0.718D-02-0.674D-02 0.145D-01 0.118D+00 0.333D+00 0.552D+00 Coeff: -0.276D-05 0.610D-04 0.250D-04-0.108D-03-0.674D-03-0.308D-02 Coeff: -0.718D-02-0.674D-02 0.145D-01 0.118D+00 0.333D+00 0.552D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.87D-09 MaxDP=9.49D-07 DE= 1.42D-10 OVMax= 2.12D-06 SCF Done: E(RB3LYP) = -3495.99380649 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0074 KE= 3.470275021853D+03 PE=-2.704455762133D+04 EE= 1.064012063152D+04 Leave Link 502 at Thu Oct 23 05:32:04 2014, MaxMem= 1048576000 cpu: 3060.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:32:05 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:32:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:33:41 2014, MaxMem= 1048576000 cpu: 767.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.47353466D-01 9.24025271D-01 2.19006420D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130665 -0.001820810 0.001382249 2 6 0.007409975 -0.003533427 0.002744612 3 6 -0.004371885 -0.000575331 -0.001488867 4 6 -0.001238801 -0.002126729 -0.000107272 5 6 -0.001032628 0.004154268 -0.001858152 6 1 0.003249957 -0.000100624 0.002165867 7 1 0.002509637 -0.000992545 -0.001558815 8 1 0.001489346 -0.000684879 -0.001661546 9 1 -0.003585225 0.006077503 0.003897827 10 8 -0.003060159 0.006207225 0.002539160 11 8 -0.009194826 0.000153558 -0.000692570 12 8 -0.000542844 0.000545468 -0.000042080 13 1 0.003096611 0.003251289 0.000554282 14 8 0.003052510 -0.000460555 0.001910802 15 1 -0.004270991 -0.002611216 -0.001074920 16 6 0.010308183 0.007322830 0.006820143 17 8 -0.006381296 -0.005954593 -0.000967899 18 8 0.000599102 -0.006477351 -0.008731549 19 6 -0.002467609 0.005206073 -0.000351341 20 1 0.000124660 -0.000207252 0.000970555 21 1 0.001126253 0.001094227 0.000365923 22 1 -0.001327614 0.000478521 -0.001045766 23 6 -0.002052265 -0.000294661 -0.002156239 24 6 0.003097253 -0.002271065 0.004656611 25 6 -0.000843168 0.002505206 -0.000251641 26 6 -0.003411452 -0.001358201 0.001083460 27 6 0.001407310 -0.001363852 -0.009009307 28 1 -0.001162806 0.003190111 0.003080056 29 1 -0.001711351 0.002991214 0.000474222 30 1 0.004027538 0.001891311 0.000958095 31 1 0.003198847 -0.000562184 -0.002958316 32 1 0.000611847 -0.004893284 -0.005694995 33 8 -0.008738724 -0.003958356 0.009978066 34 8 -0.001526699 -0.005206714 -0.004511265 35 8 0.002825423 0.001739744 -0.001800752 36 1 0.001796008 -0.003343754 -0.001780565 37 8 -0.003306781 -0.000276775 0.001053541 38 1 0.004437746 -0.003850818 0.000115466 39 6 -0.002134806 0.008417614 0.000639329 40 8 0.006911378 -0.010886588 -0.001451453 41 8 -0.000853122 -0.004650147 -0.000905760 42 6 -0.000506462 0.002389302 -0.000932637 43 6 -0.000692958 0.000657815 0.001032079 44 6 -0.001010475 0.002067532 0.000420216 45 6 -0.004998914 -0.001434676 -0.000017097 46 6 0.005930049 0.001154611 -0.005331238 47 1 -0.002281850 -0.000370221 0.002156060 48 1 -0.001390261 0.002277385 -0.000891677 49 1 0.000715185 0.002604215 0.004304043 50 1 0.000307135 -0.002297297 0.004279563 51 1 0.008035536 -0.002465259 -0.007103051 52 8 -0.002965552 -0.001145450 -0.005920563 53 8 0.007457904 -0.012059176 0.002565051 54 8 -0.000696664 0.000812766 -0.003254592 55 1 0.003162116 0.001686314 0.003005607 56 8 -0.005710374 0.004139629 0.000363743 57 1 0.002076206 -0.003786600 -0.001073506 58 6 -0.010625245 0.016323645 -0.007571825 59 8 0.002715996 -0.008011122 0.004702669 60 8 0.005173451 -0.005473330 -0.004829603 61 6 0.004307226 0.003982290 0.000427509 62 1 -0.000186380 -0.000201778 0.000091178 63 1 0.001574291 -0.000561212 -0.000243515 64 1 0.000388109 0.001658817 -0.003006167 65 6 -0.002132172 -0.000510565 0.002217550 66 6 0.005690053 -0.002090087 -0.000417680 67 6 0.006727545 0.000363891 -0.005332611 68 6 0.009711315 0.000314118 0.009166335 69 6 0.001528817 0.000752768 0.003753896 70 1 0.000220859 0.000335793 -0.002654369 71 1 0.002186271 -0.005341414 0.006682360 72 1 -0.000613150 0.000748164 -0.003221947 73 1 0.001014322 0.002626650 0.001221406 74 1 -0.003890517 -0.000596960 0.002422607 75 8 -0.001169470 0.000773231 -0.005056959 76 8 -0.008232570 -0.000254028 -0.002441519 77 1 0.003735827 0.001276500 0.002313282 78 8 -0.009017583 -0.000468426 -0.002176963 79 1 0.001676165 0.001744891 0.007142579 80 8 0.003406574 -0.005915289 0.014334752 81 1 0.001670884 -0.007915831 0.013362584 82 6 0.009153907 -0.004755007 -0.001357533 83 8 -0.010096633 0.004513759 0.001155111 84 8 -0.005704400 0.002011127 0.000429526 85 6 0.003998018 -0.001029701 0.000000623 86 1 -0.000664574 -0.000165881 0.000219747 87 1 0.000434037 -0.000778251 -0.000677878 88 1 -0.000534903 0.000315546 -0.000351821 89 6 -0.002254293 0.005492352 0.002957732 90 1 0.000050852 0.000533171 -0.001667041 91 1 -0.000571742 -0.000720051 -0.000012277 92 1 0.000385586 -0.001269299 -0.000189820 93 19 -0.015682289 0.021296177 -0.020283115 ------------------------------------------------------------------- Cartesian Forces: Max 0.021296177 RMS 0.004520048 Leave Link 716 at Thu Oct 23 05:33:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.170802679 RMS 0.015099693 Search for a local minimum. Step number 8 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15100D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 2.11D-02 DEPred=-1.59D-02 R=-1.33D+00 Trust test=-1.33D+00 RLast= 4.86D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67620. Iteration 1 RMS(Cart)= 0.22324682 RMS(Int)= 0.00449923 Iteration 2 RMS(Cart)= 0.03030664 RMS(Int)= 0.00008239 Iteration 3 RMS(Cart)= 0.00026612 RMS(Int)= 0.00004254 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004254 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52839 -0.00040 -0.00169 0.00000 -0.00169 2.52670 R2 2.59485 -0.00607 -0.00706 0.00000 -0.00706 2.58779 R3 2.84579 0.00073 -0.00058 0.00000 -0.00058 2.84520 R4 2.91545 -0.00251 -0.00973 0.00000 -0.00973 2.90572 R5 2.07842 -0.00590 -0.01791 0.00000 -0.01791 2.06051 R6 2.71759 -0.00240 0.00311 0.00000 0.00311 2.72070 R7 2.66328 -0.00126 0.00270 0.00000 0.00270 2.66599 R8 2.92644 0.00025 -0.00511 0.00000 -0.00510 2.92134 R9 2.07667 -0.00302 -0.01056 0.00000 -0.01056 2.06611 R10 2.66918 0.00280 0.00762 0.00000 0.00762 2.67680 R11 2.83928 0.00367 0.00392 0.00000 0.00392 2.84320 R12 2.08197 -0.00282 -0.01001 0.00000 -0.01001 2.07197 R13 2.69288 0.00330 0.00886 0.00000 0.00886 2.70174 R14 2.05265 -0.00210 -0.00641 0.00000 -0.00641 2.04624 R15 2.71311 0.00391 0.00465 0.00000 0.00465 2.71776 R16 1.82519 0.00439 0.00935 0.00000 0.00935 1.83454 R17 1.82536 0.00496 0.01070 0.00000 0.01070 1.83606 R18 2.55974 -0.00018 0.00197 0.00000 0.00197 2.56171 R19 2.28981 0.00247 -0.00151 0.00000 -0.00151 2.28830 R20 2.70511 0.00617 0.01244 0.00000 0.01244 2.71754 R21 2.07371 -0.00100 -0.00201 0.00000 -0.00201 2.07169 R22 2.06243 -0.00109 -0.00314 0.00000 -0.00314 2.05929 R23 2.06174 -0.00045 -0.00141 0.00000 -0.00141 2.06033 R24 2.92182 -0.00958 -0.01876 0.00000 -0.01874 2.90308 R25 2.08002 -0.00348 -0.01252 0.00000 -0.01252 2.06749 R26 2.70889 -0.00080 -0.00052 0.00000 -0.00052 2.70837 R27 2.89632 -0.00340 -0.01497 0.00000 -0.01497 2.88136 R28 2.90500 -0.00364 -0.01118 0.00000 -0.01120 2.89381 R29 2.08116 -0.00597 -0.01769 0.00000 -0.01769 2.06348 R30 2.67944 0.00198 -0.00200 0.00000 -0.00202 2.67742 R31 2.63785 0.00309 0.00441 0.00000 0.00441 2.64226 R32 2.96084 0.00178 -0.00395 0.00000 -0.00395 2.95689 R33 2.08543 -0.00267 -0.00834 0.00000 -0.00834 2.07709 R34 2.66199 0.00426 0.00548 0.00000 0.00548 2.66747 R35 2.94792 0.00391 0.00407 0.00000 0.00408 2.95201 R36 2.07607 -0.00317 -0.01192 0.00000 -0.01192 2.06414 R37 2.67630 0.00331 0.01082 0.00000 0.01082 2.68712 R38 2.07554 -0.00329 -0.01118 0.00000 -0.01118 2.06436 R39 2.70947 0.00028 -0.00107 0.00000 -0.00107 2.70841 R40 1.83919 0.00279 0.00879 0.00000 0.00879 1.84798 R41 1.82564 0.00202 0.00546 0.00000 0.00546 1.83110 R42 2.58514 -0.00210 0.00138 0.00000 0.00138 2.58651 R43 2.27724 -0.00102 0.00110 0.00000 0.00110 2.27834 R44 2.71990 0.00413 0.01209 0.00000 0.01209 2.73199 R45 2.91521 0.01417 -0.00065 0.00000 -0.00064 2.91457 R46 2.09052 -0.00314 -0.00837 0.00000 -0.00837 2.08216 R47 2.68906 0.04899 0.00596 0.00000 0.00596 2.69503 R48 2.88574 0.03488 0.00289 0.00000 0.00289 2.88864 R49 2.92511 -0.01409 -0.00997 0.00000 -0.00997 2.91513 R50 2.06762 -0.00923 -0.01881 0.00000 -0.01881 2.04882 R51 2.70714 0.04588 0.01446 0.00000 0.01446 2.72160 R52 2.64548 0.03128 0.00728 0.00000 0.00728 2.65276 R53 2.96083 -0.01212 -0.00660 0.00000 -0.00660 2.95423 R54 2.08854 -0.00248 -0.00856 0.00000 -0.00856 2.07998 R55 2.66435 0.00285 0.00235 0.00000 0.00235 2.66670 R56 2.91741 -0.00668 -0.02256 0.00000 -0.02255 2.89486 R57 2.08400 -0.00325 -0.01159 0.00000 -0.01159 2.07241 R58 2.69371 0.00147 0.00827 0.00000 0.00827 2.70198 R59 2.07235 -0.00381 -0.01211 0.00000 -0.01211 2.06024 R60 2.68669 0.04045 0.01167 0.00000 0.01167 2.69835 R61 1.83299 0.00445 0.01095 0.00000 0.01095 1.84395 R62 1.82540 0.00436 0.00958 0.00000 0.00958 1.83498 R63 2.57118 0.00055 0.00142 0.00000 0.00142 2.57260 R64 2.28458 -0.00243 -0.00328 0.00000 -0.00328 2.28130 R65 6.24472 -0.01504 -0.01908 0.00000 -0.01908 6.22564 R66 2.71201 0.00561 0.01211 0.00000 0.01211 2.72413 R67 2.06631 -0.00010 -0.00111 0.00000 -0.00111 2.06520 R68 2.06307 -0.00042 -0.00066 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1.10884 D240 1.18728 0.03431 0.03310 0.00000 0.03303 1.22030 D241 -3.05831 0.01441 0.01354 0.00000 0.01353 -3.04478 D242 -0.96434 0.00780 -0.00027 0.00000 -0.00026 -0.96460 D243 -1.49476 -0.00546 0.00098 0.00000 0.00100 -1.49376 D244 2.68069 -0.01426 -0.01108 0.00000 -0.01107 2.66962 D245 0.61497 -0.00256 -0.01037 0.00000 -0.01040 0.60457 D246 3.14058 -0.00006 0.00197 0.00000 0.00196 -3.14064 D247 0.04110 -0.00009 -0.00156 0.00000 -0.00155 0.03955 D248 1.04849 -0.00069 -0.00491 0.00000 -0.00492 1.04357 D249 3.12819 0.00002 -0.00017 0.00000 -0.00017 3.12802 D250 -1.07390 0.00078 0.00501 0.00000 0.00502 -1.06888 Item Value Threshold Converged? Maximum Force 0.170803 0.000450 NO RMS Force 0.015100 0.000300 NO Maximum Displacement 1.016036 0.001800 NO RMS Displacement 0.250052 0.001200 NO Predicted change in Energy=-1.042818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:33:41 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.358327 0.030504 2.775578 2 6 0 -3.795272 -1.263740 0.755776 3 6 0 -5.262174 -0.831105 0.915046 4 6 0 -5.651732 -0.778093 2.410127 5 6 0 -4.626855 -0.006808 3.196533 6 1 0 -5.887449 -1.591270 0.439049 7 1 0 -6.620387 -0.268442 2.474444 8 1 0 -4.923185 0.486559 4.113746 9 1 0 -3.710508 -2.339767 0.910372 10 8 0 -2.883844 -0.649807 1.685944 11 8 0 -3.201321 -0.852029 -0.455840 12 8 0 -5.547324 0.369553 0.219648 13 1 0 -4.929813 1.061933 0.505540 14 8 0 -5.717656 -2.099494 2.951966 15 1 0 -6.602453 -2.463875 2.783542 16 6 0 -2.181845 0.697632 3.437176 17 8 0 -2.195615 2.031892 3.676367 18 8 0 -1.171989 0.075631 3.681350 19 6 0 -3.307898 2.894686 3.382375 20 1 0 -3.502413 2.939801 2.304420 21 1 0 -4.216670 2.594100 3.903228 22 1 0 -2.999498 3.879065 3.735351 23 6 0 -3.104470 -0.289342 -2.746775 24 6 0 -1.038601 -1.310682 -2.018280 25 6 0 -1.583934 -2.659525 -2.496009 26 6 0 -3.118587 -2.690642 -2.192337 27 6 0 -3.670412 -1.301320 -1.738976 28 1 0 -3.371315 -0.644006 -3.746773 29 1 0 -1.100243 -3.450456 -1.905588 30 1 0 -3.625534 -2.932934 -3.129038 31 1 0 -4.762709 -1.292703 -1.752213 32 1 0 -1.223831 -1.283675 -0.942499 33 8 0 -1.676669 -0.213591 -2.648098 34 8 0 0.340379 -1.086457 -2.074620 35 8 0 -1.384691 -2.875130 -3.876708 36 1 0 -0.427669 -3.035611 -3.997778 37 8 0 -3.474417 -3.750261 -1.313375 38 1 0 -2.995042 -3.642379 -0.478224 39 6 0 -3.624393 1.141394 -2.659976 40 8 0 -3.208059 1.797002 -1.532922 41 8 0 -4.294836 1.638773 -3.529860 42 6 0 1.962596 0.393371 -3.049908 43 6 0 2.718946 -0.799633 -1.056093 44 6 0 3.165906 -1.884963 -2.057078 45 6 0 2.161378 -2.038316 -3.245080 46 6 0 1.140359 -0.896297 -3.248506 47 1 0 2.825754 0.378372 -3.734571 48 1 0 3.173671 -2.836863 -1.504521 49 1 0 2.734029 -1.998574 -4.179521 50 1 0 0.559623 -0.853221 -4.170185 51 1 0 1.850190 -1.143022 -0.505813 52 8 0 2.398986 0.451623 -1.693419 53 8 0 3.751032 -0.460813 -0.166940 54 8 0 4.438991 -1.589451 -2.589328 55 1 0 5.049509 -1.534108 -1.830156 56 8 0 1.403601 -3.249097 -3.180403 57 1 0 1.989473 -3.995604 -3.386264 58 6 0 1.165526 1.670809 -3.313445 59 8 0 1.643400 2.858612 -2.850768 60 8 0 0.108388 1.671849 -3.896380 61 6 0 2.972527 3.058109 -2.329540 62 1 0 3.725528 2.548074 -2.935501 63 1 0 3.134443 4.136213 -2.380443 64 1 0 3.051911 2.718945 -1.297561 65 6 0 4.891702 -0.491640 1.895638 66 6 0 4.309850 1.830289 2.239998 67 6 0 2.907617 1.589032 1.653936 68 6 0 2.499458 0.132502 1.894965 69 6 0 3.548741 -0.773780 1.211483 70 1 0 4.812054 -0.761221 2.959063 71 1 0 2.945939 1.772029 0.579941 72 1 0 2.535117 -0.081805 2.970076 73 1 0 3.284560 -1.830675 1.339630 74 1 0 4.718753 2.784774 1.894473 75 8 0 5.259363 0.882100 1.771315 76 8 0 4.147775 1.794884 3.638296 77 1 0 4.959335 2.127096 4.055775 78 8 0 1.956470 2.522687 2.143208 79 1 0 1.921107 2.443535 3.112650 80 8 0 1.163826 -0.123350 1.433419 81 1 0 0.562193 0.126669 2.158217 82 6 0 6.028173 -1.324354 1.293037 83 8 0 7.191804 -1.006694 1.866080 84 8 0 5.887650 -2.182600 0.445701 85 6 0 8.345504 -1.721140 1.385675 86 1 0 8.484219 -1.546502 0.315864 87 1 0 9.191240 -1.326557 1.948368 88 1 0 8.233381 -2.793420 1.564952 89 6 0 -3.409773 3.228360 -1.557413 90 1 0 -3.146611 3.587161 -0.559659 91 1 0 -2.757553 3.682725 -2.308503 92 1 0 -4.448267 3.473706 -1.781612 93 19 0 -0.356237 1.282742 -0.417387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0724804 0.0393668 0.0331981 Leave Link 202 at Thu Oct 23 05:33:41 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9336.8863050504 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:33:41 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.64D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 828 830 834 834 835 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:33:44 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:33:45 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.003828 -0.020908 -0.000291 Rot= 1.000000 -0.000360 -0.000460 -0.000145 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.009039 0.042896 -0.001134 Rot= 0.999999 0.000764 0.000870 0.000282 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.24D-01 Max alpha theta= 6.216 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 05:33:49 2014, MaxMem= 1048576000 cpu: 33.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01839321673 DIIS: error= 3.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01839321673 IErMin= 1 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-04 BMatP= 4.02D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.498 Goal= None Shift= 0.000 RMSDP=5.09D-05 MaxDP=3.13D-03 OVMax= 3.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.09D-05 CP: 1.00D+00 E= -3496.01863580485 Delta-E= -0.000242588121 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.01863580485 IErMin= 2 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 4.02D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.401D+00 0.599D+00 Coeff-En: 0.205D-01 0.979D+00 Coeff: 0.400D+00 0.600D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=2.59D-03 DE=-2.43D-04 OVMax= 2.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 8.36D-01 E= -3496.01872609640 Delta-E= -0.000090291549 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.01872609640 IErMin= 3 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.845D-02 0.405D+00 0.587D+00 Coeff-En: 0.000D+00 0.350D+00 0.650D+00 Coeff: 0.843D-02 0.405D+00 0.587D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.52D-03 DE=-9.03D-05 OVMax= 1.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.59D-06 CP: 1.00D+00 9.20D-01 5.98D-01 E= -3496.01879883325 Delta-E= -0.000072736850 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01879883325 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-06 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.847D-02 0.243D+00 0.381D+00 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.846D-02 0.243D+00 0.381D+00 0.384D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=3.92D-04 DE=-7.27D-05 OVMax= 7.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 9.22D-01 6.26D-01 4.45D-01 E= -3496.01880514695 Delta-E= -0.000006313703 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01880514695 IErMin= 5 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 8.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.846D-01 0.135D+00 0.206D+00 0.579D+00 Coeff: -0.500D-02 0.846D-01 0.135D+00 0.206D+00 0.579D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=7.58D-05 DE=-6.31D-06 OVMax= 1.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 1.00D+00 9.23D-01 6.26D-01 4.78D-01 6.77D-01 E= -3496.01880537248 Delta-E= -0.000000225526 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01880537248 IErMin= 6 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.245D-01 0.391D-01 0.770D-01 0.302D+00 0.559D+00 Coeff: -0.182D-02 0.245D-01 0.391D-01 0.770D-01 0.302D+00 0.559D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.90D-05 DE=-2.26D-07 OVMax= 3.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 9.24D-01 6.25D-01 4.89D-01 7.35D-01 CP: 7.07D-01 E= -3496.01880539330 Delta-E= -0.000000020824 Rises=F Damp=F DIIS: error= 9.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01880539330 IErMin= 7 ErrMin= 9.73D-07 ErrMax= 9.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-03 0.305D-02 0.462D-02 0.165D-01 0.897D-01 0.284D+00 Coeff-Com: 0.603D+00 Coeff: -0.369D-03 0.305D-02 0.462D-02 0.165D-01 0.897D-01 0.284D+00 Coeff: 0.603D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.80D-08 MaxDP=9.74D-06 DE=-2.08D-08 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.49D-08 CP: 1.00D+00 9.24D-01 6.25D-01 4.89D-01 7.40D-01 CP: 7.56D-01 6.54D-01 E= -3496.01880539570 Delta-E= -0.000000002396 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01880539570 IErMin= 8 ErrMin= 7.45D-07 ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-05-0.157D-02-0.270D-02-0.858D-04 0.169D-01 0.111D+00 Coeff-Com: 0.404D+00 0.472D+00 Coeff: 0.570D-05-0.157D-02-0.270D-02-0.858D-04 0.169D-01 0.111D+00 Coeff: 0.404D+00 0.472D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=4.02D-06 DE=-2.40D-09 OVMax= 8.99D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 9.24D-01 6.25D-01 4.90D-01 7.42D-01 CP: 7.65D-01 7.42D-01 5.38D-01 E= -3496.01880539589 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01880539589 IErMin= 9 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 7.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-04-0.122D-02-0.205D-02-0.171D-02 0.725D-03 0.345D-01 Coeff-Com: 0.172D+00 0.260D+00 0.538D+00 Coeff: 0.404D-04-0.122D-02-0.205D-02-0.171D-02 0.725D-03 0.345D-01 Coeff: 0.172D+00 0.260D+00 0.538D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=9.63D-07 DE=-1.98D-10 OVMax= 1.75D-06 SCF Done: E(RB3LYP) = -3496.01880540 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0075 KE= 3.470005619376D+03 PE=-2.684264959674D+04 EE= 1.053973886692D+04 Leave Link 502 at Thu Oct 23 05:38:20 2014, MaxMem= 1048576000 cpu: 2164.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:38:21 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:38:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:39:53 2014, MaxMem= 1048576000 cpu: 734.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.86911580D-01 1.14501594D+00 2.17149611D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173321 -0.003355268 0.000024997 2 6 0.006007158 0.001920621 -0.000598148 3 6 -0.001232506 0.002318206 -0.001317732 4 6 0.000060309 -0.002762929 0.001053652 5 6 -0.002155701 0.002369538 -0.002879999 6 1 0.000165247 -0.000549975 -0.000978235 7 1 -0.000602455 0.000106458 -0.000144700 8 1 0.000302579 0.000335252 0.000379372 9 1 -0.001163259 -0.002350623 0.001722344 10 8 -0.002267548 0.003817384 -0.002561961 11 8 -0.003129530 -0.005533808 0.001662827 12 8 -0.000700786 0.001603188 0.002470465 13 1 0.000691244 -0.001586427 -0.000388881 14 8 -0.000155192 0.000102892 0.000668736 15 1 0.000615446 0.000500640 -0.000552487 16 6 0.000630936 0.008161895 0.000661498 17 8 -0.001190935 -0.006375795 0.002145109 18 8 0.004339864 0.000047921 -0.003680489 19 6 -0.000927904 0.001194186 -0.001240963 20 1 0.000090168 -0.000814943 0.000282266 21 1 0.000329611 -0.000329761 0.000859127 22 1 0.000484756 -0.000104963 -0.000274612 23 6 0.001765012 -0.002462263 -0.001775842 24 6 0.003020666 -0.005057832 -0.000665169 25 6 -0.000703300 0.001769656 -0.003374837 26 6 -0.000040199 -0.002659074 0.006032221 27 6 0.001357960 -0.000098571 -0.000954143 28 1 -0.000541616 0.001616349 -0.001432884 29 1 -0.000129311 0.000764270 0.000847875 30 1 0.000903738 0.000502106 -0.001635707 31 1 -0.000966622 -0.001324271 -0.002425482 32 1 0.000689299 -0.000386058 0.001740936 33 8 -0.000239439 0.002409576 0.004752342 34 8 -0.003348381 0.006951120 -0.000662506 35 8 0.000722666 0.002293367 -0.001448168 36 1 -0.001498570 -0.003227484 0.001841535 37 8 -0.003616444 0.004337550 0.001669434 38 1 0.002887495 -0.001139529 -0.000758176 39 6 -0.002556535 0.000399041 -0.000823435 40 8 0.004031288 0.001799650 -0.004018369 41 8 0.001000157 0.002285457 0.005956800 42 6 -0.002304509 -0.001263204 0.003541675 43 6 0.004207154 0.002431203 0.002713405 44 6 -0.000809511 -0.000246669 -0.000219735 45 6 -0.001263313 -0.002186860 -0.000695637 46 6 0.003959921 -0.002043357 -0.003083133 47 1 0.000238472 -0.001393322 0.000492508 48 1 0.000527690 -0.000191205 0.000630479 49 1 0.002517899 0.000225464 0.000693365 50 1 -0.003222690 -0.000825581 0.001207614 51 1 -0.000714717 -0.001535264 0.000810974 52 8 -0.001547979 -0.000453566 0.001760657 53 8 -0.000415263 -0.003017305 -0.001502437 54 8 0.000394876 0.000421392 -0.000614559 55 1 -0.000615850 0.000255086 -0.000274094 56 8 0.001803052 0.000347909 -0.001531790 57 1 -0.000092603 0.000250788 -0.000124401 58 6 0.001180490 0.009433983 -0.001740696 59 8 -0.003250829 -0.005904489 0.002379465 60 8 -0.000865294 -0.001420437 -0.000471400 61 6 0.003681134 0.002445896 -0.001535069 62 1 -0.000295998 -0.000387573 -0.000245951 63 1 -0.000227651 -0.000348600 -0.001106236 64 1 -0.000577634 0.000205226 -0.000597062 65 6 -0.001211441 0.000534467 0.001713613 66 6 0.002200406 -0.003631931 -0.000771034 67 6 -0.000394464 0.003673710 0.000315895 68 6 0.001950648 -0.000348164 -0.000651102 69 6 -0.002131748 0.001407835 0.000266619 70 1 -0.000054512 -0.000296464 0.000230154 71 1 0.001576963 -0.002155720 -0.000558870 72 1 0.000463499 -0.000347999 0.000343534 73 1 -0.000308565 -0.000268275 -0.000280631 74 1 -0.001003826 0.001564906 0.001866603 75 8 -0.001274190 0.002416509 -0.001235603 76 8 0.000435227 0.000297199 0.000660438 77 1 -0.000218535 -0.000737099 -0.000043180 78 8 -0.004920217 -0.001534949 0.000082536 79 1 0.003405810 0.000980076 0.000191043 80 8 -0.001409239 0.002311396 -0.000753154 81 1 0.000208460 -0.004423777 0.002934129 82 6 0.002794313 -0.000171964 0.000749351 83 8 -0.002568616 0.000948084 -0.000287292 84 8 -0.000417998 -0.000169091 -0.000230283 85 6 0.003162347 -0.001686057 -0.000854132 86 1 -0.000448997 0.000062287 0.000104339 87 1 -0.000651511 0.000345381 0.000208541 88 1 -0.000452848 0.000206815 -0.000067677 89 6 -0.002467806 0.000984526 -0.000649858 90 1 0.000280723 -0.000457610 0.000091908 91 1 -0.000549165 0.000219291 -0.000455776 92 1 -0.000683859 -0.000365927 -0.000623611 93 19 -0.000373752 -0.001643714 -0.002963052 ------------------------------------------------------------------- Cartesian Forces: Max 0.009433983 RMS 0.002089166 Leave Link 716 at Thu Oct 23 05:39:53 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029686814 RMS 0.003282405 Search for a local minimum. Step number 9 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32824D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 8 7 9 ITU= 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00296 0.00300 0.00303 0.00348 Eigenvalues --- 0.00497 0.00527 0.00603 0.00713 0.00746 Eigenvalues --- 0.00783 0.00812 0.00897 0.00905 0.01024 Eigenvalues --- 0.01098 0.01224 0.01248 0.01288 0.01301 Eigenvalues --- 0.01486 0.01495 0.01500 0.01516 0.01518 Eigenvalues --- 0.01547 0.01549 0.01562 0.01567 0.01574 Eigenvalues --- 0.01595 0.01602 0.01653 0.01666 0.01694 Eigenvalues --- 0.01710 0.01774 0.01829 0.01868 0.01959 Eigenvalues --- 0.02082 0.02110 0.02233 0.02281 0.02668 Eigenvalues --- 0.02773 0.02914 0.02918 0.03132 0.03297 Eigenvalues --- 0.03337 0.03570 0.04151 0.04224 0.04314 Eigenvalues --- 0.04373 0.04396 0.04494 0.04640 0.04664 Eigenvalues --- 0.04716 0.04759 0.04809 0.04848 0.04900 Eigenvalues --- 0.04997 0.05018 0.05172 0.05264 0.05287 Eigenvalues --- 0.05350 0.05374 0.05490 0.05587 0.05641 Eigenvalues --- 0.06117 0.06190 0.06270 0.06431 0.06480 Eigenvalues --- 0.06565 0.06599 0.06708 0.06858 0.06889 Eigenvalues --- 0.06932 0.06996 0.07113 0.07119 0.07301 Eigenvalues --- 0.07423 0.07643 0.07715 0.08224 0.08437 Eigenvalues --- 0.09071 0.09218 0.09719 0.09834 0.10021 Eigenvalues --- 0.10057 0.10089 0.10217 0.10286 0.10291 Eigenvalues --- 0.10426 0.10724 0.10741 0.10759 0.10784 Eigenvalues --- 0.10795 0.11324 0.11742 0.12652 0.12848 Eigenvalues --- 0.13678 0.13890 0.14840 0.15377 0.15471 Eigenvalues --- 0.15738 0.15982 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16030 0.16211 0.16524 0.16874 0.17096 Eigenvalues --- 0.17341 0.17569 0.18221 0.18477 0.18690 Eigenvalues --- 0.19134 0.19275 0.19402 0.19644 0.19881 Eigenvalues --- 0.20168 0.20266 0.20413 0.21090 0.21530 Eigenvalues --- 0.21855 0.23820 0.24116 0.24385 0.24535 Eigenvalues --- 0.24713 0.24934 0.24957 0.24979 0.24988 Eigenvalues --- 0.24997 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25112 0.25310 0.25423 0.26022 Eigenvalues --- 0.26095 0.26188 0.26311 0.26435 0.26695 Eigenvalues --- 0.26754 0.26798 0.26838 0.28362 0.28757 Eigenvalues --- 0.29050 0.29382 0.30697 0.31180 0.31193 Eigenvalues --- 0.31477 0.31481 0.31530 0.31573 0.31603 Eigenvalues --- 0.31624 0.31682 0.31710 0.31766 0.31833 Eigenvalues --- 0.31934 0.31988 0.32029 0.32043 0.32116 Eigenvalues --- 0.32142 0.33134 0.33294 0.33519 0.33580 Eigenvalues --- 0.34074 0.34115 0.34150 0.34181 0.34191 Eigenvalues --- 0.34224 0.34240 0.34366 0.34380 0.34461 Eigenvalues --- 0.37068 0.38941 0.39027 0.39657 0.40642 Eigenvalues --- 0.40832 0.41008 0.41119 0.41416 0.42001 Eigenvalues --- 0.42159 0.43132 0.43281 0.43476 0.43773 Eigenvalues --- 0.43852 0.44132 0.44242 0.44409 0.44479 Eigenvalues --- 0.45012 0.45115 0.45277 0.45560 0.45817 Eigenvalues --- 0.46440 0.47429 0.49003 0.49871 0.51192 Eigenvalues --- 0.52693 0.53531 0.54966 0.55733 0.56711 Eigenvalues --- 0.57288 0.57552 0.57657 0.57767 0.57895 Eigenvalues --- 0.58035 0.58246 0.95458 0.97484 0.98480 Eigenvalues --- 1.00694 1.02640 1.82725 RFO step: Lambda=-2.01695807D-02 EMin= 2.68523605D-03 Quartic linear search produced a step of -0.03388. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.13445492 RMS(Int)= 0.00170517 Iteration 2 RMS(Cart)= 0.00481746 RMS(Int)= 0.00004256 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00004252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004252 ITry= 1 IFail=0 DXMaxC= 6.09D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52670 0.00165 -0.00003 0.00552 0.00550 2.53220 R2 2.58779 -0.00411 -0.00011 -0.00009 -0.00018 2.58761 R3 2.84520 0.00317 -0.00001 0.01054 0.01053 2.85573 R4 2.90572 0.00073 -0.00016 0.00034 0.00017 2.90589 R5 2.06051 0.00247 -0.00029 0.00241 0.00212 2.06264 R6 2.72070 -0.00414 0.00005 -0.01553 -0.01548 2.70522 R7 2.66599 -0.00629 0.00004 -0.02227 -0.02223 2.64376 R8 2.92134 0.00146 -0.00008 -0.00914 -0.00923 2.91212 R9 2.06611 0.00071 -0.00017 -0.00021 -0.00038 2.06573 R10 2.67680 -0.00101 0.00012 -0.00172 -0.00160 2.67520 R11 2.84320 0.00195 0.00006 -0.00142 -0.00137 2.84183 R12 2.07197 0.00057 -0.00016 -0.00059 -0.00075 2.07122 R13 2.70174 -0.00053 0.00014 0.00017 0.00032 2.70205 R14 2.04624 0.00039 -0.00010 -0.00063 -0.00074 2.04550 R15 2.71776 -0.00280 0.00008 -0.00941 -0.00933 2.70843 R16 1.83454 -0.00081 0.00015 -0.00127 -0.00112 1.83342 R17 1.83606 -0.00065 0.00017 -0.00037 -0.00020 1.83586 R18 2.56171 -0.00601 0.00003 -0.02476 -0.02472 2.53699 R19 2.28830 0.00285 -0.00002 -0.00397 -0.00399 2.28431 R20 2.71754 0.00006 0.00020 0.00038 0.00058 2.71812 R21 2.07169 -0.00033 -0.00003 0.00210 0.00206 2.07376 R22 2.05929 0.00023 -0.00005 -0.00077 -0.00082 2.05847 R23 2.06033 -0.00005 -0.00002 -0.00138 -0.00141 2.05892 R24 2.90308 -0.00100 -0.00031 -0.00857 -0.00891 2.89417 R25 2.06749 0.00092 -0.00020 -0.00017 -0.00038 2.06711 R26 2.70837 -0.00022 -0.00001 -0.00304 -0.00300 2.70537 R27 2.88136 0.00487 -0.00024 0.00773 0.00749 2.88885 R28 2.89381 -0.00030 -0.00018 -0.00301 -0.00324 2.89057 R29 2.06348 0.00159 -0.00029 0.00250 0.00221 2.06569 R30 2.67742 0.00468 -0.00003 0.00056 0.00059 2.67801 R31 2.64226 -0.00283 0.00007 -0.00945 -0.00938 2.63288 R32 2.95689 0.00002 -0.00006 -0.00354 -0.00363 2.95326 R33 2.07709 -0.00015 -0.00014 -0.00193 -0.00207 2.07502 R34 2.66747 -0.00035 0.00009 -0.00126 -0.00117 2.66630 R35 2.95201 -0.00257 0.00007 -0.01184 -0.01176 2.94024 R36 2.06414 0.00087 -0.00019 -0.00045 -0.00064 2.06350 R37 2.68712 -0.00164 0.00018 -0.00165 -0.00148 2.68564 R38 2.06436 0.00099 -0.00018 0.00020 0.00002 2.06438 R39 2.70841 -0.00187 -0.00002 0.00264 0.00262 2.71102 R40 1.84798 -0.00117 0.00014 -0.00133 -0.00119 1.84679 R41 1.83110 0.00065 0.00009 0.00139 0.00147 1.83258 R42 2.58651 -0.00342 0.00002 -0.00342 -0.00339 2.58312 R43 2.27834 -0.00391 0.00002 -0.00209 -0.00207 2.27627 R44 2.73199 0.00089 0.00020 0.00947 0.00966 2.74166 R45 2.91457 -0.00379 -0.00001 0.00412 0.00412 2.91869 R46 2.08216 -0.00010 -0.00014 -0.00211 -0.00225 2.07991 R47 2.69503 0.00697 0.00010 0.00415 0.00422 2.69925 R48 2.88864 0.00346 0.00005 0.01329 0.01334 2.90198 R49 2.91513 -0.00024 -0.00016 -0.00184 -0.00199 2.91315 R50 2.04882 0.00147 -0.00031 -0.00082 -0.00113 2.04769 R51 2.72160 0.00528 0.00023 -0.00762 -0.00741 2.71419 R52 2.65276 -0.00068 0.00012 -0.01516 -0.01505 2.63771 R53 2.95423 -0.00031 -0.00011 -0.00385 -0.00395 2.95028 R54 2.07998 0.00048 -0.00014 -0.00009 -0.00023 2.07975 R55 2.66670 0.00028 0.00004 -0.00166 -0.00163 2.66507 R56 2.89486 0.00300 -0.00037 0.00152 0.00116 2.89602 R57 2.07241 0.00073 -0.00019 -0.00021 -0.00040 2.07201 R58 2.70198 -0.00149 0.00013 -0.00019 -0.00005 2.70192 R59 2.06024 0.00066 -0.00020 0.00017 -0.00003 2.06021 R60 2.69835 0.00421 0.00019 -0.00175 -0.00156 2.69679 R61 1.84395 -0.00058 0.00018 -0.00035 -0.00017 1.84378 R62 1.83498 -0.00022 0.00016 -0.00033 -0.00017 1.83481 R63 2.57260 -0.00408 0.00002 -0.02197 -0.02194 2.55066 R64 2.28130 0.00098 -0.00005 -0.00672 -0.00677 2.27453 R65 6.22564 -0.00224 -0.00031 -0.03276 -0.03307 6.19258 R66 2.72413 0.00139 0.00020 0.00263 0.00282 2.72695 R67 2.06520 0.00011 -0.00002 0.00003 0.00001 2.06521 R68 2.06241 -0.00033 -0.00001 -0.00156 -0.00158 2.06084 R69 2.05825 -0.00067 -0.00009 -0.00016 -0.00026 2.05800 R70 2.89765 0.00108 -0.00023 0.00344 0.00321 2.90086 R71 2.07860 0.00030 -0.00015 -0.00100 -0.00115 2.07746 R72 2.69761 0.00152 -0.00001 0.00200 0.00198 2.69959 R73 2.89573 0.00146 -0.00009 0.00990 0.00981 2.90554 R74 2.90793 0.00006 -0.00021 -0.00043 -0.00064 2.90729 R75 2.06805 0.00040 -0.00015 -0.00181 -0.00196 2.06608 R76 2.68601 -0.00079 0.00009 -0.00481 -0.00473 2.68128 R77 2.66093 0.00060 0.00005 0.00150 0.00154 2.66247 R78 2.89453 -0.00080 -0.00022 0.00481 0.00460 2.89913 R79 2.06008 0.00024 -0.00027 0.00307 0.00280 2.06288 R80 2.68300 0.00074 0.00016 -0.00192 -0.00176 2.68124 R81 2.92113 -0.00195 0.00006 -0.01016 -0.01010 2.91104 R82 2.07273 0.00042 -0.00017 -0.00168 -0.00186 2.07088 R83 2.71385 0.00079 0.00016 0.00300 0.00317 2.71701 R84 2.07288 0.00030 -0.00014 -0.00055 -0.00069 2.07220 R85 1.83535 -0.00045 0.00016 0.00025 0.00041 1.83577 R86 1.83929 -0.00001 0.00018 -0.00098 -0.00081 1.83848 R87 1.84169 0.00092 0.00017 0.00223 0.00240 1.84409 R88 2.52356 -0.00125 -0.00015 -0.00618 -0.00633 2.51724 R89 2.29453 0.00033 -0.00002 -0.00036 -0.00037 2.29415 R90 2.72032 0.00203 0.00013 0.00843 0.00856 2.72888 R91 2.06511 -0.00015 -0.00001 -0.00072 -0.00074 2.06438 R92 2.05936 -0.00027 -0.00002 -0.00138 -0.00140 2.05796 R93 2.06534 -0.00017 -0.00001 -0.00080 -0.00081 2.06453 R94 2.06448 0.00000 -0.00005 0.00263 0.00258 2.06706 R95 2.06662 0.00008 -0.00002 -0.00128 -0.00130 2.06532 R96 2.06052 0.00070 -0.00005 -0.00026 -0.00031 2.06021 A1 2.17169 -0.00144 -0.00006 -0.00140 -0.00149 2.17020 A2 2.23364 0.00559 0.00026 0.00623 0.00649 2.24013 A3 1.87447 -0.00412 -0.00021 -0.00542 -0.00563 1.86884 A4 1.91467 -0.00267 -0.00009 -0.00866 -0.00874 1.90593 A5 2.00097 -0.00003 -0.00013 0.00149 0.00127 2.00224 A6 1.99159 0.00865 -0.00012 0.00208 0.00197 1.99357 A7 1.85459 0.00302 0.00002 0.00983 0.00992 1.86451 A8 1.95738 -0.00028 0.00021 0.00980 0.01002 1.96740 A9 1.73544 -0.00932 0.00015 -0.01347 -0.01331 1.72213 A10 1.92861 -0.00159 0.00002 -0.00376 -0.00380 1.92480 A11 1.88059 -0.00044 -0.00010 -0.00495 -0.00504 1.87555 A12 1.96025 0.00174 -0.00012 0.00359 0.00345 1.96370 A13 1.87630 0.00133 -0.00014 -0.00364 -0.00381 1.87249 A14 1.97686 -0.00116 0.00012 -0.00187 -0.00169 1.97516 A15 1.83431 0.00026 0.00020 0.01079 0.01099 1.84530 A16 1.92989 -0.00139 0.00000 -0.00740 -0.00740 1.92249 A17 1.87056 -0.00020 -0.00014 -0.00450 -0.00465 1.86591 A18 1.92458 0.00085 0.00001 0.00225 0.00228 1.92686 A19 1.91012 -0.00007 0.00000 0.00256 0.00255 1.91267 A20 1.88296 0.00096 0.00008 0.00548 0.00553 1.88849 A21 1.94620 -0.00018 0.00005 0.00141 0.00145 1.94765 A22 2.08979 -0.00006 -0.00006 0.00160 0.00149 2.09129 A23 2.11018 -0.00044 -0.00003 -0.00412 -0.00413 2.10604 A24 2.08277 0.00051 0.00010 0.00243 0.00255 2.08532 A25 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-1.12935 D109 1.03803 -0.00217 -0.00012 -0.02735 -0.02755 1.01048 D110 -1.21425 -0.00238 -0.00029 -0.03601 -0.03624 -1.25049 D111 3.05641 -0.00077 -0.00028 -0.03249 -0.03275 3.02366 D112 2.24098 -0.00259 0.00126 -0.03139 -0.02997 2.21101 D113 -2.07994 -0.00357 0.00127 -0.02722 -0.02596 -2.10589 D114 0.08670 0.00282 0.00073 -0.01359 -0.01302 0.07368 D115 2.90144 0.00378 0.00015 0.05857 0.05873 2.96017 D116 -0.19761 0.00382 0.00016 0.06431 0.06446 -0.13316 D117 3.02486 0.00010 0.00009 0.00603 0.00613 3.03099 D118 -1.17797 0.00068 0.00014 0.00882 0.00895 -1.16902 D119 0.93822 0.00002 0.00000 0.00364 0.00365 0.94186 D120 2.78938 0.00517 -0.00044 0.01395 0.01347 2.80286 D121 0.82465 -0.00311 -0.00009 0.00070 0.00061 0.82526 D122 -1.31299 -0.00175 0.00009 -0.01277 -0.01269 -1.32567 D123 0.68416 0.00666 -0.00032 0.01214 0.01182 0.69598 D124 -1.28057 -0.00161 0.00003 -0.00112 -0.00104 -1.28162 D125 2.86498 -0.00025 0.00022 -0.01458 -0.01434 2.85064 D126 -1.38697 0.00352 -0.00081 0.01633 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0.00273 -0.88361 D145 -2.93466 -0.00012 0.00026 0.00086 0.00116 -2.93350 D146 1.22960 -0.00025 0.00027 -0.00090 -0.00061 1.22899 D147 -2.91246 -0.00273 -0.00028 0.00177 0.00150 -2.91095 D148 1.32240 -0.00126 -0.00008 0.00001 -0.00006 1.32233 D149 -0.79653 -0.00139 -0.00007 -0.00176 -0.00183 -0.79836 D150 0.46687 -0.00330 -0.00012 -0.02320 -0.02332 0.44354 D151 -1.66425 0.00026 -0.00002 -0.02521 -0.02522 -1.68947 D152 2.57515 -0.00389 -0.00045 -0.02138 -0.02181 2.55333 D153 -2.00185 0.01217 0.00019 0.03872 0.03891 -1.96294 D154 0.13089 0.00653 -0.00018 0.03496 0.03479 0.16568 D155 2.15800 0.01330 0.00034 0.03387 0.03421 2.19221 D156 0.18840 0.00566 0.00009 0.01313 0.01324 0.20164 D157 2.26323 0.00393 0.00000 0.00490 0.00497 2.26820 D158 -1.88837 0.00261 0.00023 0.00226 0.00247 -1.88590 D159 2.22642 0.00257 -0.00007 0.01377 0.01371 2.24013 D160 -1.98193 0.00085 -0.00016 0.00553 0.00544 -1.97650 D161 0.14965 -0.00047 0.00008 0.00289 0.00294 0.15259 D162 -1.95493 0.00273 0.00006 0.01752 0.01759 -1.93735 D163 0.11990 0.00100 -0.00003 0.00928 0.00931 0.12921 D164 2.25148 -0.00031 0.00020 0.00664 0.00682 2.25830 D165 1.02471 -0.00141 -0.00020 -0.00509 -0.00530 1.01941 D166 -3.10398 0.00051 0.00002 -0.00322 -0.00321 -3.10719 D167 -1.04425 0.00029 -0.00005 -0.00257 -0.00261 -1.04686 D168 -1.17392 0.00922 -0.00030 -0.00779 -0.00808 -1.18200 D169 0.81398 -0.00202 0.00003 -0.01670 -0.01667 0.79731 D170 2.93314 0.00093 0.00003 -0.00717 -0.00718 2.92596 D171 3.04123 0.00913 -0.00021 0.01529 0.01512 3.05635 D172 -1.25406 -0.00211 0.00012 0.00638 0.00654 -1.24752 D173 0.86510 0.00084 0.00012 0.01591 0.01603 0.88113 D174 0.97256 0.00874 -0.00029 0.01082 0.01054 0.98310 D175 2.96046 -0.00250 0.00004 0.00191 0.00195 2.96241 D176 -1.20357 0.00045 0.00004 0.01144 0.01145 -1.19212 D177 -1.24837 0.00075 -0.00005 0.00623 0.00618 -1.24219 D178 2.91051 -0.00096 -0.00002 -0.00169 -0.00174 2.90877 D179 0.86074 -0.00008 0.00006 -0.00827 -0.00817 0.85257 D180 2.99913 0.00383 -0.00089 0.00680 0.00591 3.00504 D181 -1.25175 0.00363 -0.00101 0.00886 0.00785 -1.24390 D182 0.92836 0.00533 -0.00051 0.00628 0.00577 0.93413 D183 0.20468 0.00346 -0.00007 0.05564 0.05556 0.26024 D184 -2.96158 0.00350 0.00022 0.04406 0.04429 -2.91729 D185 1.74610 0.00191 0.00023 0.03192 0.03215 1.77824 D186 0.74220 -0.00069 -0.00005 -0.01333 -0.01339 0.72881 D187 2.80983 -0.00125 -0.00005 -0.01772 -0.01775 2.79207 D188 -1.39749 -0.00067 0.00002 -0.01006 -0.01004 -1.40754 D189 -3.09513 0.00566 0.00024 0.00286 0.00310 -3.09203 D190 1.08082 -0.00324 -0.00016 0.00347 0.00330 1.08412 D191 -1.00876 0.00070 0.00000 0.00394 0.00393 -1.00483 D192 1.07345 0.00622 0.00017 0.00187 0.00205 1.07549 D193 -1.03379 -0.00269 -0.00023 0.00247 0.00225 -1.03154 D194 -3.12337 0.00125 -0.00006 0.00294 0.00288 -3.12049 D195 -1.02344 0.00543 0.00020 0.00297 0.00317 -1.02026 D196 -3.13067 -0.00347 -0.00020 0.00358 0.00338 -3.12730 D197 1.06293 0.00047 -0.00004 0.00404 0.00401 1.06694 D198 0.96541 0.00289 0.00022 0.00556 0.00577 0.97119 D199 -1.13935 0.00221 0.00012 0.00486 0.00498 -1.13437 D200 3.10959 0.00223 0.00004 0.00816 0.00819 3.11779 D201 3.08857 0.00007 -0.00008 -0.00617 -0.00624 3.08232 D202 -0.09177 0.00023 0.00000 -0.00319 -0.00319 -0.09496 D203 -1.10919 0.00017 -0.00008 -0.00424 -0.00432 -1.11351 D204 1.99366 0.00033 0.00000 -0.00126 -0.00127 1.99239 D205 0.95127 -0.00088 0.00000 -0.00505 -0.00504 0.94622 D206 -2.22906 -0.00073 0.00007 -0.00207 -0.00199 -2.23106 D207 2.92268 0.00082 0.00006 0.01595 0.01600 2.93868 D208 0.85154 0.00193 0.00023 0.02697 0.02720 0.87873 D209 -1.15614 0.00023 0.00002 0.01369 0.01371 -1.14243 D210 0.91828 -0.00096 -0.00004 0.00882 0.00879 0.92707 D211 -1.15286 0.00016 0.00014 0.01984 0.01999 -1.13288 D212 3.12265 -0.00154 -0.00007 0.00656 0.00650 3.12914 D213 -1.23392 0.00007 -0.00022 0.00551 0.00529 -1.22863 D214 2.97812 0.00119 -0.00005 0.01653 0.01649 2.99461 D215 0.97044 -0.00051 -0.00025 0.00325 0.00300 0.97345 D216 -0.89523 -0.00044 0.00000 -0.01361 -0.01361 -0.90883 D217 -2.98035 -0.00121 0.00002 -0.01378 -0.01374 -2.99409 D218 1.18498 -0.00061 -0.00018 -0.01109 -0.01127 1.17371 D219 -2.93332 0.00011 0.00005 -0.00363 -0.00359 -2.93691 D220 -0.82171 -0.00062 -0.00023 -0.01108 -0.01129 -0.83300 D221 1.20385 -0.00054 0.00012 -0.00376 -0.00364 1.20021 D222 -1.03259 0.00073 -0.00002 -0.00150 -0.00152 -1.03411 D223 0.99807 -0.00025 -0.00017 -0.01093 -0.01111 0.98696 D224 3.08335 -0.00040 -0.00045 -0.00844 -0.00889 3.07446 D225 1.03385 0.00032 -0.00003 -0.00589 -0.00590 1.02795 D226 3.06451 -0.00066 -0.00018 -0.01533 -0.01549 3.04903 D227 -1.13339 -0.00081 -0.00046 -0.01283 -0.01328 -1.14666 D228 3.05645 0.00086 0.00005 0.00242 0.00248 3.05892 D229 -1.19608 -0.00012 -0.00010 -0.00701 -0.00711 -1.20319 D230 0.88921 -0.00027 -0.00038 -0.00452 -0.00490 0.88431 D231 -1.03166 0.00235 0.00006 0.02697 0.02704 -1.00462 D232 1.13694 0.00189 0.00009 0.02185 0.02194 1.15888 D233 -3.07982 0.00125 -0.00006 0.01886 0.01881 -3.06102 D234 -0.93513 0.00147 0.00041 -0.00584 -0.00543 -0.94057 D235 1.08297 0.00025 0.00009 -0.00357 -0.00348 1.07949 D236 -3.12004 -0.00020 -0.00014 -0.00388 -0.00402 -3.12406 D237 -2.98944 0.00093 0.00049 -0.00224 -0.00175 -2.99119 D238 -0.97133 -0.00029 0.00017 0.00003 0.00020 -0.97113 D239 1.10884 -0.00074 -0.00005 -0.00028 -0.00034 1.10851 D240 1.22030 0.00344 0.00054 0.00259 0.00313 1.22343 D241 -3.04478 0.00222 0.00022 0.00486 0.00509 -3.03969 D242 -0.96460 0.00177 0.00000 0.00455 0.00455 -0.96006 D243 -1.49376 -0.00241 0.00002 -0.02676 -0.02673 -1.52049 D244 2.66962 -0.00496 -0.00018 -0.03419 -0.03438 2.63524 D245 0.60457 -0.00179 -0.00017 -0.02422 -0.02439 0.58018 D246 -3.14064 -0.00003 0.00003 0.00032 0.00035 -3.14029 D247 0.03955 -0.00016 -0.00003 -0.00264 -0.00266 0.03688 D248 1.04357 -0.00005 -0.00008 -0.00180 -0.00187 1.04170 D249 3.12802 0.00002 0.00000 0.00040 0.00040 3.12842 D250 -1.06888 0.00012 0.00008 0.00317 0.00324 -1.06564 Item Value Threshold Converged? Maximum Force 0.029687 0.000450 NO RMS Force 0.003282 0.000300 NO Maximum Displacement 0.608812 0.001800 NO RMS Displacement 0.135401 0.001200 NO Predicted change in Energy=-8.297894D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:39:54 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.483971 0.177971 2.701715 2 6 0 -3.844536 -1.187173 0.726380 3 6 0 -5.322564 -0.776721 0.833956 4 6 0 -5.750051 -0.702259 2.312627 5 6 0 -4.763050 0.117975 3.096564 6 1 0 -5.916800 -1.564332 0.363312 7 1 0 -6.732361 -0.216657 2.336414 8 1 0 -5.088288 0.628134 3.994125 9 1 0 -3.753419 -2.256352 0.926193 10 8 0 -2.969467 -0.518578 1.641008 11 8 0 -3.228848 -0.806743 -0.470886 12 8 0 -5.610796 0.405568 0.110638 13 1 0 -5.003826 1.105421 0.398890 14 8 0 -5.796516 -2.011918 2.884597 15 1 0 -6.666398 -2.401956 2.697578 16 6 0 -2.327904 0.883687 3.371909 17 8 0 -2.383229 2.198803 3.636028 18 8 0 -1.293576 0.296891 3.588793 19 6 0 -3.529790 3.030752 3.386710 20 1 0 -3.759112 3.077157 2.314558 21 1 0 -4.408181 2.697458 3.937986 22 1 0 -3.232923 4.018057 3.739101 23 6 0 -3.051902 -0.274731 -2.738193 24 6 0 -1.027378 -1.351985 -1.974509 25 6 0 -1.595057 -2.691079 -2.448126 26 6 0 -3.130784 -2.682488 -2.158626 27 6 0 -3.661581 -1.277081 -1.753731 28 1 0 -3.305893 -0.614025 -3.746618 29 1 0 -1.144201 -3.483409 -1.836030 30 1 0 -3.620498 -2.927153 -3.103448 31 1 0 -4.752483 -1.254100 -1.806556 32 1 0 -1.225900 -1.326006 -0.899884 33 8 0 -1.628045 -0.229168 -2.596415 34 8 0 0.349638 -1.145667 -2.023877 35 8 0 -1.381649 -2.935686 -3.821222 36 1 0 -0.431926 -3.148313 -3.910048 37 8 0 -3.527747 -3.707160 -1.257392 38 1 0 -3.035058 -3.598734 -0.429183 39 6 0 -3.558588 1.164347 -2.641851 40 8 0 -3.104256 1.806768 -1.524098 41 8 0 -4.239832 1.676126 -3.493276 42 6 0 1.942240 0.351548 -2.996341 43 6 0 2.756152 -0.841418 -1.029874 44 6 0 3.206315 -1.904839 -2.051114 45 6 0 2.184777 -2.078835 -3.218849 46 6 0 1.143776 -0.954268 -3.203208 47 1 0 2.799337 0.360366 -3.686785 48 1 0 3.252169 -2.859844 -1.506055 49 1 0 2.756976 -2.018868 -4.152237 50 1 0 0.545001 -0.910444 -4.113217 51 1 0 1.914211 -1.215835 -0.459685 52 8 0 2.385766 0.405156 -1.639624 53 8 0 3.794793 -0.485323 -0.168059 54 8 0 4.455911 -1.564378 -2.609267 55 1 0 5.073161 -1.495557 -1.856787 56 8 0 1.449964 -3.304162 -3.164614 57 1 0 2.047970 -4.036932 -3.384063 58 6 0 1.100832 1.612417 -3.242290 59 8 0 1.542920 2.798562 -2.773838 60 8 0 0.037440 1.587872 -3.805598 61 6 0 2.890240 3.046587 -2.320427 62 1 0 3.624503 2.576977 -2.979727 63 1 0 2.999598 4.130693 -2.365716 64 1 0 3.036930 2.689740 -1.302016 65 6 0 5.014710 -0.520226 1.851047 66 6 0 4.314033 1.745128 2.309308 67 6 0 2.909394 1.449256 1.755831 68 6 0 2.593376 -0.039101 1.952197 69 6 0 3.663821 -0.855868 1.203838 70 1 0 4.991922 -0.832840 2.904758 71 1 0 2.904370 1.664449 0.685635 72 1 0 2.687408 -0.293277 3.014017 73 1 0 3.464908 -1.929608 1.303617 74 1 0 4.649131 2.739673 2.002797 75 8 0 5.296227 0.877688 1.765213 76 8 0 4.201974 1.639786 3.709809 77 1 0 5.007812 1.996382 4.118677 78 8 0 1.926687 2.307321 2.313636 79 1 0 1.954971 2.195522 3.279661 80 8 0 1.255660 -0.359539 1.533807 81 1 0 0.680050 -0.195501 2.304550 82 6 0 6.181491 -1.261306 1.177643 83 8 0 7.341775 -0.890197 1.716542 84 8 0 6.061873 -2.096934 0.305149 85 6 0 8.521006 -1.516807 1.166924 86 1 0 8.601050 -1.298326 0.099570 87 1 0 9.362486 -1.089397 1.710251 88 1 0 8.476678 -2.598721 1.312037 89 6 0 -3.351384 3.236000 -1.490824 90 1 0 -3.036716 3.571180 -0.498288 91 1 0 -2.763653 3.732475 -2.267068 92 1 0 -4.409734 3.446401 -1.646373 93 19 0 -0.349671 1.029479 -0.362229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0742562 0.0388068 0.0326691 Leave Link 202 at Thu Oct 23 05:39:54 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9344.1300440981 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:39:54 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.58D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 825 829 829 829 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:39:57 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:39:57 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000949 -0.012511 0.004911 Rot= 0.999998 0.001503 0.000743 0.001341 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.80201921327 Leave Link 401 at Thu Oct 23 05:40:17 2014, MaxMem= 1048576000 cpu: 158.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.97660375458 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.97660375458 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 2.51D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 GapD= 0.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.19D-04 MaxDP=1.57D-02 OVMax= 2.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.19D-04 CP: 1.00D+00 E= -3496.02255684039 Delta-E= -0.045953085808 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02255684039 IErMin= 2 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-04 BMatP= 2.51D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.421D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.420D-01 0.104D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=4.82D-03 DE=-4.60D-02 OVMax= 5.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.77D-05 CP: 9.99D-01 1.05D+00 E= -3496.02253883691 Delta-E= 0.000018003475 Rises=F Damp=F DIIS: error= 6.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02255684039 IErMin= 2 ErrMin= 3.13D-04 ErrMax= 6.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 5.90D-04 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: -0.438D-01 0.618D+00 0.425D+00 Coeff-En: 0.000D+00 0.508D+00 0.492D+00 Coeff: -0.121D-01 0.538D+00 0.474D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=3.67D-03 DE= 1.80D-05 OVMax= 4.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 9.99D-01 1.07D+00 4.45D-01 E= -3496.02322985061 Delta-E= -0.000691013704 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02322985061 IErMin= 4 ErrMin= 2.19D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.188D-01 0.213D+00 0.296D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.103D+00 0.897D+00 Coeff: -0.187D-01 0.212D+00 0.295D+00 0.511D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.58D-03 DE=-6.91D-04 OVMax= 2.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.13D-06 CP: 9.99D-01 1.08D+00 5.39D-01 6.18D-01 E= -3496.02332185301 Delta-E= -0.000092002398 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02332185301 IErMin= 5 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-02 0.629D-01 0.139D+00 0.330D+00 0.475D+00 Coeff: -0.671D-02 0.629D-01 0.139D+00 0.330D+00 0.475D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=6.30D-04 DE=-9.20D-05 OVMax= 7.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 9.99D-01 1.08D+00 5.47D-01 6.82D-01 6.32D-01 E= -3496.02333048733 Delta-E= -0.000008634317 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02333048733 IErMin= 6 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-03 0.409D-02 0.348D-01 0.109D+00 0.268D+00 0.586D+00 Coeff: -0.993D-03 0.409D-02 0.348D-01 0.109D+00 0.268D+00 0.586D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.58D-04 DE=-8.63D-06 OVMax= 2.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.16D-07 CP: 9.99D-01 1.08D+00 5.51D-01 6.94D-01 6.81D-01 CP: 6.95D-01 E= -3496.02333114690 Delta-E= -0.000000659571 Rises=F Damp=F DIIS: error= 7.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02333114690 IErMin= 7 ErrMin= 7.15D-06 ErrMax= 7.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 9.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.505D-02 0.408D-02 0.245D-01 0.101D+00 0.340D+00 Coeff-Com: 0.536D+00 Coeff: 0.192D-03-0.505D-02 0.408D-02 0.245D-01 0.101D+00 0.340D+00 Coeff: 0.536D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=3.86D-05 DE=-6.60D-07 OVMax= 8.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 9.99D-01 1.08D+00 5.51D-01 6.96D-01 6.96D-01 CP: 7.40D-01 6.25D-01 E= -3496.02333124435 Delta-E= -0.000000097452 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02333124435 IErMin= 8 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.336D-02-0.129D-02 0.260D-02 0.298D-01 0.133D+00 Coeff-Com: 0.307D+00 0.531D+00 Coeff: 0.205D-03-0.336D-02-0.129D-02 0.260D-02 0.298D-01 0.133D+00 Coeff: 0.307D+00 0.531D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.29D-05 DE=-9.75D-08 OVMax= 5.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.99D-01 1.08D+00 5.51D-01 6.97D-01 6.98D-01 CP: 7.51D-01 6.87D-01 6.69D-01 E= -3496.02333125561 Delta-E= -0.000000011256 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02333125561 IErMin= 9 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.130D-02-0.163D-02-0.291D-02 0.642D-03 0.239D-01 Coeff-Com: 0.985D-01 0.340D+00 0.542D+00 Coeff: 0.100D-03-0.130D-02-0.163D-02-0.291D-02 0.642D-03 0.239D-01 Coeff: 0.985D-01 0.340D+00 0.542D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=8.35D-06 DE=-1.13D-08 OVMax= 1.86D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 9.99D-01 1.08D+00 5.51D-01 6.97D-01 6.99D-01 CP: 7.56D-01 7.04D-01 7.71D-01 6.92D-01 E= -3496.02333125853 Delta-E= -0.000000002919 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.02333125853 IErMin=10 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04-0.169D-03-0.580D-03-0.165D-02-0.326D-02-0.481D-02 Coeff-Com: 0.825D-02 0.946D-01 0.249D+00 0.658D+00 Coeff: 0.207D-04-0.169D-03-0.580D-03-0.165D-02-0.326D-02-0.481D-02 Coeff: 0.825D-02 0.946D-01 0.249D+00 0.658D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.32D-06 DE=-2.92D-09 OVMax= 4.13D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 9.99D-01 1.08D+00 5.51D-01 6.97D-01 6.99D-01 CP: 7.57D-01 7.08D-01 7.91D-01 7.61D-01 7.98D-01 E= -3496.02333125864 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.02333125864 IErMin=11 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-05 0.859D-04-0.108D-03-0.545D-03-0.199D-02-0.619D-02 Coeff-Com: -0.901D-02 0.846D-02 0.714D-01 0.390D+00 0.547D+00 Coeff: -0.176D-05 0.859D-04-0.108D-03-0.545D-03-0.199D-02-0.619D-02 Coeff: -0.901D-02 0.846D-02 0.714D-01 0.390D+00 0.547D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.68D-09 MaxDP=7.15D-07 DE=-1.16D-10 OVMax= 1.57D-06 SCF Done: E(RB3LYP) = -3496.02333126 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0074 KE= 3.470190191965D+03 PE=-2.685755277710D+04 EE= 1.054720920978D+04 Leave Link 502 at Thu Oct 23 05:45:52 2014, MaxMem= 1048576000 cpu: 2670.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:45:52 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:45:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:47:25 2014, MaxMem= 1048576000 cpu: 734.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.15170500D-01 8.19356357D-01 2.14472554D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381738 -0.002839412 0.002690234 2 6 0.001939528 0.000510864 0.001707962 3 6 -0.000805279 -0.000084093 -0.002031287 4 6 -0.000167071 -0.001519304 0.001523718 5 6 0.000938695 0.002104498 -0.002482764 6 1 -0.000244916 0.000045913 -0.002075030 7 1 -0.000882792 0.000174733 0.000646197 8 1 -0.000030323 0.000140925 0.000354512 9 1 -0.000518429 -0.002062834 0.001770149 10 8 -0.001679870 0.004872669 0.003242821 11 8 0.000112936 -0.006842667 -0.003449801 12 8 -0.000335269 0.000896242 0.001870082 13 1 0.000745285 -0.000480729 -0.000186189 14 8 -0.000019244 0.000562984 0.000724823 15 1 0.000532890 0.000304911 -0.000384091 16 6 -0.002322246 0.003558143 -0.003112510 17 8 -0.003281560 0.000928506 0.004195501 18 8 0.008227989 -0.005156297 -0.001748816 19 6 0.000238595 0.001044107 -0.002452588 20 1 -0.000073857 -0.000701624 0.001496027 21 1 -0.000039523 0.000099580 0.000884713 22 1 -0.000136819 0.000507847 -0.000343719 23 6 -0.000038019 -0.001754005 -0.004949568 24 6 0.001244219 -0.003498865 -0.001517073 25 6 -0.002333022 0.001626911 -0.002298963 26 6 0.000161542 -0.001285954 0.001881430 27 6 -0.001596394 0.001758597 0.000014269 28 1 0.000583832 0.001672555 -0.002174839 29 1 0.001242458 0.000189521 0.000901916 30 1 -0.000247991 -0.001037877 -0.001192259 31 1 -0.001183035 -0.000796586 -0.001854345 32 1 0.000492876 -0.001678547 0.002080117 33 8 -0.003486454 -0.001976673 0.003575070 34 8 0.001153471 0.001106370 0.000580998 35 8 0.001597810 0.001996933 0.000262204 36 1 -0.000185664 -0.002195790 -0.000293192 37 8 -0.002114307 0.004402496 0.001448522 38 1 0.001890380 -0.001719633 -0.000935345 39 6 0.001635371 0.000860101 0.000528479 40 8 0.001748678 0.004032974 -0.002453887 41 8 -0.000701590 0.001502121 0.004657497 42 6 -0.004387256 -0.000772369 0.001745942 43 6 0.000875824 0.000387120 0.001291596 44 6 -0.002239402 -0.001223648 -0.000003811 45 6 -0.002685507 -0.000823997 -0.001125227 46 6 0.003953598 0.001679575 -0.002675554 47 1 0.000757988 -0.000775535 0.000602544 48 1 0.001114582 -0.000584839 0.000682308 49 1 0.000967959 0.000522260 -0.000448921 50 1 -0.002000547 -0.001246475 0.000730131 51 1 -0.001950088 -0.002079738 0.000545815 52 8 -0.002425658 0.001288431 -0.001535097 53 8 0.004892104 -0.002013428 0.001344773 54 8 0.000537564 -0.000339419 0.000154207 55 1 0.000963400 0.000504026 -0.000511357 56 8 0.001745070 0.000538772 -0.000010746 57 1 -0.000125641 0.000168162 -0.000036616 58 6 0.004960126 0.003319110 -0.000496730 59 8 0.001254585 0.000926707 0.005061355 60 8 -0.005276647 -0.002422800 -0.005308606 61 6 0.001833675 0.001319574 -0.001933466 62 1 0.000139468 -0.000154097 -0.000079687 63 1 0.000549305 -0.000123533 -0.000299866 64 1 -0.000103823 0.000373608 -0.000161755 65 6 0.000489366 0.000160413 0.000045415 66 6 0.001212749 -0.002403406 -0.000896866 67 6 -0.001805587 0.002319540 -0.000203274 68 6 0.000615475 0.000414023 0.000428273 69 6 -0.000418305 0.000427432 -0.000135250 70 1 -0.000158248 -0.000128323 0.000491751 71 1 0.001437760 -0.000630098 0.000137365 72 1 0.000078477 0.000123513 0.001250709 73 1 -0.000201856 -0.000753774 -0.000376568 74 1 -0.000137222 0.001581036 0.000969193 75 8 -0.000389028 0.001146417 -0.000673166 76 8 0.000316589 -0.000597884 0.000926397 77 1 -0.000360496 -0.000589583 -0.000485421 78 8 -0.002322901 -0.002529066 -0.000402653 79 1 0.001656879 0.001704931 0.000651012 80 8 -0.000801554 0.002023258 0.001961077 81 1 -0.001200447 -0.001140684 -0.001676755 82 6 -0.000578765 0.001304662 0.000763814 83 8 0.000671897 0.000718752 0.000486974 84 8 -0.001110498 -0.000985578 -0.001086364 85 6 0.000626885 -0.000856746 -0.000772392 86 1 -0.000126031 0.000060707 0.000034423 87 1 -0.000522269 0.000490622 0.000503025 88 1 -0.000131614 0.000048795 0.000033794 89 6 -0.001333399 -0.002139368 -0.001148872 90 1 0.000071951 -0.000803975 -0.001224001 91 1 -0.000242698 0.000208102 -0.000137253 92 1 -0.000946486 0.000031539 -0.000444683 93 19 -0.000185924 0.003057661 0.002348090 ------------------------------------------------------------------- Cartesian Forces: Max 0.008227989 RMS 0.001809177 Leave Link 716 at Thu Oct 23 05:47:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024085127 RMS 0.002481545 Search for a local minimum. Step number 10 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24815D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 10 DE= -4.53D-03 DEPred=-8.30D-03 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.1213D-01 9.7223D-01 Trust test= 5.45D-01 RLast= 3.24D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00296 0.00300 0.00306 0.00340 Eigenvalues --- 0.00506 0.00529 0.00600 0.00727 0.00744 Eigenvalues --- 0.00782 0.00803 0.00874 0.00916 0.01036 Eigenvalues --- 0.01202 0.01240 0.01251 0.01289 0.01391 Eigenvalues --- 0.01491 0.01498 0.01500 0.01516 0.01518 Eigenvalues --- 0.01548 0.01554 0.01564 0.01574 0.01592 Eigenvalues --- 0.01595 0.01649 0.01659 0.01666 0.01701 Eigenvalues --- 0.01710 0.01770 0.01833 0.01923 0.02026 Eigenvalues --- 0.02080 0.02110 0.02233 0.02329 0.02703 Eigenvalues --- 0.02823 0.02881 0.03127 0.03182 0.03302 Eigenvalues --- 0.03584 0.03796 0.04194 0.04262 0.04296 Eigenvalues --- 0.04389 0.04411 0.04551 0.04656 0.04717 Eigenvalues --- 0.04739 0.04797 0.04841 0.04897 0.04925 Eigenvalues --- 0.04992 0.05023 0.05179 0.05291 0.05333 Eigenvalues --- 0.05385 0.05428 0.05532 0.05588 0.05661 Eigenvalues --- 0.06110 0.06222 0.06244 0.06452 0.06548 Eigenvalues --- 0.06586 0.06615 0.06735 0.06851 0.06877 Eigenvalues --- 0.06904 0.07083 0.07102 0.07230 0.07268 Eigenvalues --- 0.07446 0.07645 0.08002 0.08257 0.08372 Eigenvalues --- 0.09110 0.09216 0.09823 0.10028 0.10060 Eigenvalues --- 0.10144 0.10148 0.10312 0.10335 0.10389 Eigenvalues --- 0.10519 0.10744 0.10748 0.10813 0.10832 Eigenvalues --- 0.10965 0.11379 0.12081 0.12697 0.12833 Eigenvalues --- 0.13799 0.14766 0.14869 0.15299 0.15486 Eigenvalues --- 0.15748 0.15957 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16018 Eigenvalues --- 0.16068 0.16149 0.16203 0.16780 0.17125 Eigenvalues --- 0.17305 0.17744 0.18162 0.18457 0.18728 Eigenvalues --- 0.19151 0.19387 0.19653 0.19968 0.20074 Eigenvalues --- 0.20208 0.20347 0.20514 0.21393 0.21690 Eigenvalues --- 0.23156 0.23775 0.24058 0.24337 0.24669 Eigenvalues --- 0.24731 0.24863 0.24948 0.24967 0.24990 Eigenvalues --- 0.24995 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25109 0.25306 0.25334 0.25485 0.25892 Eigenvalues --- 0.26135 0.26217 0.26424 0.26684 0.26692 Eigenvalues --- 0.26776 0.26819 0.26962 0.28249 0.28774 Eigenvalues --- 0.28931 0.30233 0.30876 0.31185 0.31318 Eigenvalues --- 0.31459 0.31479 0.31542 0.31580 0.31612 Eigenvalues --- 0.31634 0.31683 0.31710 0.31767 0.31837 Eigenvalues --- 0.31913 0.31972 0.32023 0.32034 0.32107 Eigenvalues --- 0.32125 0.33064 0.33338 0.33476 0.33688 Eigenvalues --- 0.34090 0.34119 0.34154 0.34183 0.34224 Eigenvalues --- 0.34233 0.34240 0.34374 0.34380 0.34463 Eigenvalues --- 0.38246 0.38937 0.39630 0.40074 0.40766 Eigenvalues --- 0.40876 0.41022 0.41404 0.41600 0.42008 Eigenvalues --- 0.42152 0.43087 0.43412 0.43510 0.43787 Eigenvalues --- 0.43954 0.44131 0.44304 0.44483 0.44502 Eigenvalues --- 0.45037 0.45104 0.45283 0.45591 0.45835 Eigenvalues --- 0.47351 0.47410 0.48996 0.50543 0.51278 Eigenvalues --- 0.52929 0.54964 0.55313 0.56516 0.56950 Eigenvalues --- 0.57320 0.57563 0.57652 0.57889 0.58013 Eigenvalues --- 0.58225 0.59229 0.97458 0.97994 0.99375 Eigenvalues --- 1.00896 1.39376 5.27704 RFO step: Lambda=-1.57691175D-02 EMin= 2.60525764D-03 Quartic linear search produced a step of -0.05819. Iteration 1 RMS(Cart)= 0.22593051 RMS(Int)= 0.00865218 Iteration 2 RMS(Cart)= 0.03306145 RMS(Int)= 0.00015340 Iteration 3 RMS(Cart)= 0.00047310 RMS(Int)= 0.00006828 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00006828 ITry= 1 IFail=0 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53220 -0.00087 -0.00032 0.00283 0.00264 2.53483 R2 2.58761 -0.00389 0.00001 -0.00769 -0.00764 2.57997 R3 2.85573 0.00165 -0.00061 0.01002 0.00941 2.86514 R4 2.90589 0.00049 -0.00001 0.00382 0.00371 2.90960 R5 2.06264 0.00230 -0.00012 0.00871 0.00859 2.07123 R6 2.70522 0.00246 0.00090 -0.01029 -0.00946 2.69576 R7 2.64376 0.00353 0.00129 -0.01374 -0.01245 2.63131 R8 2.91212 0.00407 0.00054 0.00401 0.00448 2.91660 R9 2.06573 0.00099 0.00002 0.00191 0.00193 2.06767 R10 2.67520 -0.00060 0.00009 -0.00237 -0.00228 2.67292 R11 2.84183 0.00274 0.00008 0.00313 0.00330 2.84513 R12 2.07122 0.00088 0.00004 0.00125 0.00129 2.07251 R13 2.70205 -0.00067 -0.00002 -0.00043 -0.00045 2.70161 R14 2.04550 0.00037 0.00004 0.00021 0.00025 2.04575 R15 2.70843 0.00203 0.00054 -0.00806 -0.00751 2.70091 R16 1.83342 0.00006 0.00007 -0.00041 -0.00034 1.83308 R17 1.83586 -0.00053 0.00001 -0.00002 -0.00001 1.83585 R18 2.53699 0.00271 0.00144 -0.01886 -0.01742 2.51957 R19 2.28431 0.00923 0.00023 0.00304 0.00327 2.28758 R20 2.71812 0.00062 -0.00003 0.00230 0.00227 2.72039 R21 2.07376 -0.00148 -0.00012 -0.00235 -0.00247 2.07129 R22 2.05847 0.00045 0.00005 0.00041 0.00045 2.05892 R23 2.05892 0.00031 0.00008 -0.00054 -0.00046 2.05846 R24 2.89417 0.00232 0.00052 0.00243 0.00293 2.89710 R25 2.06711 0.00135 0.00002 0.00286 0.00288 2.06999 R26 2.70537 -0.00095 0.00017 0.00034 0.00049 2.70586 R27 2.88885 0.00339 -0.00044 0.02040 0.01996 2.90881 R28 2.89057 0.00026 0.00019 -0.00060 -0.00044 2.89013 R29 2.06569 0.00191 -0.00013 0.00664 0.00651 2.07220 R30 2.67801 0.00153 -0.00003 0.00794 0.00789 2.68589 R31 2.63288 0.00174 0.00055 -0.00089 -0.00034 2.63254 R32 2.95326 0.00107 0.00021 0.00045 0.00071 2.95397 R33 2.07502 0.00087 0.00012 -0.00052 -0.00040 2.07462 R34 2.66630 0.00028 0.00007 -0.00106 -0.00099 2.66531 R35 2.94024 -0.00133 0.00068 -0.01755 -0.01681 2.92343 R36 2.06350 0.00138 0.00004 0.00259 0.00262 2.06612 R37 2.68564 -0.00155 0.00009 -0.00372 -0.00363 2.68201 R38 2.06438 0.00125 0.00000 0.00313 0.00313 2.06751 R39 2.71102 -0.00104 -0.00015 0.00216 0.00201 2.71303 R40 1.84679 0.00032 0.00007 -0.00046 -0.00039 1.84640 R41 1.83258 -0.00003 -0.00009 0.00228 0.00219 1.83477 R42 2.58312 -0.00402 0.00020 -0.01065 -0.01045 2.57267 R43 2.27627 -0.00226 0.00012 -0.00469 -0.00457 2.27169 R44 2.74166 -0.00231 -0.00056 0.00575 0.00519 2.74685 R45 2.91869 0.00293 -0.00024 0.00585 0.00564 2.92433 R46 2.07991 0.00021 0.00013 -0.00178 -0.00164 2.07826 R47 2.69925 0.00155 -0.00025 0.00819 0.00796 2.70721 R48 2.90198 0.00358 -0.00078 0.01617 0.01539 2.91737 R49 2.91315 0.00142 0.00012 0.00253 0.00259 2.91574 R50 2.04769 0.00252 0.00007 0.00609 0.00615 2.05384 R51 2.71419 0.00370 0.00043 0.00188 0.00228 2.71648 R52 2.63771 0.00331 0.00088 -0.00706 -0.00618 2.63153 R53 2.95028 0.00113 0.00023 -0.00051 -0.00030 2.94998 R54 2.07975 0.00089 0.00001 0.00167 0.00169 2.08144 R55 2.66507 0.00151 0.00009 0.00108 0.00118 2.66625 R56 2.89602 0.00046 -0.00007 0.00778 0.00775 2.90377 R57 2.07201 0.00092 0.00002 0.00172 0.00174 2.07375 R58 2.70192 -0.00144 0.00000 -0.00306 -0.00306 2.69886 R59 2.06021 0.00044 0.00000 0.00092 0.00092 2.06113 R60 2.69679 0.00168 0.00009 -0.00089 -0.00080 2.69599 R61 1.84378 0.00025 0.00001 0.00112 0.00113 1.84491 R62 1.83481 -0.00020 0.00001 0.00066 0.00067 1.83548 R63 2.55066 0.00417 0.00128 -0.01360 -0.01233 2.53833 R64 2.27453 0.00720 0.00039 0.00043 0.00082 2.27535 R65 6.19258 0.00160 0.00192 0.01427 0.01619 6.20877 R66 2.72695 0.00172 -0.00016 0.00741 0.00725 2.73420 R67 2.06521 0.00021 0.00000 0.00036 0.00036 2.06557 R68 2.06084 -0.00005 0.00009 -0.00165 -0.00156 2.05928 R69 2.05800 -0.00029 0.00001 -0.00181 -0.00180 2.05620 R70 2.90086 -0.00048 -0.00019 0.00406 0.00391 2.90477 R71 2.07746 0.00051 0.00007 -0.00010 -0.00004 2.07742 R72 2.69959 0.00046 -0.00012 0.00065 0.00051 2.70010 R73 2.90554 -0.00124 -0.00057 0.00671 0.00614 2.91168 R74 2.90729 0.00051 0.00004 -0.00078 -0.00077 2.90651 R75 2.06608 0.00112 0.00011 0.00064 0.00076 2.06684 R76 2.68128 -0.00029 0.00028 -0.00809 -0.00781 2.67347 R77 2.66247 0.00053 -0.00009 0.00309 0.00300 2.66548 R78 2.89913 -0.00055 -0.00027 0.00770 0.00745 2.90659 R79 2.06288 -0.00027 -0.00016 0.00121 0.00104 2.06392 R80 2.68124 0.00006 0.00010 -0.00255 -0.00245 2.67879 R81 2.91104 0.00253 0.00059 -0.00213 -0.00155 2.90948 R82 2.07088 0.00119 0.00011 0.00105 0.00115 2.07203 R83 2.71701 0.00158 -0.00018 0.00830 0.00812 2.72513 R84 2.07220 0.00074 0.00004 0.00075 0.00079 2.07299 R85 1.83577 -0.00072 -0.00002 0.00027 0.00024 1.83601 R86 1.83848 0.00050 0.00005 0.00087 0.00092 1.83940 R87 1.84409 -0.00081 -0.00014 0.00200 0.00186 1.84595 R88 2.51724 0.00069 0.00037 -0.00562 -0.00525 2.51198 R89 2.29415 0.00157 0.00002 0.00111 0.00113 2.29528 R90 2.72888 0.00007 -0.00050 0.00932 0.00882 2.73769 R91 2.06438 -0.00003 0.00004 -0.00081 -0.00077 2.06361 R92 2.05796 0.00004 0.00008 -0.00135 -0.00127 2.05668 R93 2.06453 -0.00004 0.00005 -0.00092 -0.00087 2.06366 R94 2.06706 -0.00133 -0.00015 -0.00128 -0.00143 2.06564 R95 2.06532 0.00006 0.00008 -0.00065 -0.00058 2.06474 R96 2.06021 0.00099 0.00002 0.00233 0.00235 2.06256 A1 2.17020 -0.00225 0.00009 -0.00542 -0.00545 2.16475 A2 2.24013 0.00496 -0.00038 0.02244 0.02207 2.26220 A3 1.86884 -0.00274 0.00033 -0.01828 -0.01793 1.85091 A4 1.90593 0.00005 0.00051 -0.00851 -0.00799 1.89794 A5 2.00224 -0.00194 -0.00007 -0.01050 -0.01079 1.99145 A6 1.99357 0.00609 -0.00011 0.02667 0.02650 2.02007 A7 1.86451 0.00008 -0.00058 0.00622 0.00560 1.87010 A8 1.96740 -0.00217 -0.00058 0.00229 0.00160 1.96901 A9 1.72213 -0.00278 0.00077 -0.01762 -0.01651 1.70562 A10 1.92480 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-0.00047 0.01788 0.01747 -0.02783 D94 -1.96402 -0.00074 -0.00072 0.00095 0.00020 -1.96382 D95 0.05442 0.00020 0.00025 -0.00342 -0.00316 0.05126 D96 2.05679 0.00097 -0.00046 0.01961 0.01917 2.07596 D97 1.28316 0.00119 -0.00176 0.05823 0.05641 1.33956 D98 -2.90532 0.00106 -0.00198 0.06501 0.06311 -2.84221 D99 -0.83670 0.00151 -0.00156 0.05811 0.05652 -0.78018 D100 -1.20945 0.00461 0.00145 0.02094 0.02243 -1.18702 D101 0.79402 0.00212 0.00179 -0.00452 -0.00274 0.79128 D102 2.89310 0.00209 0.00148 0.00459 0.00597 2.89907 D103 3.05241 0.00241 0.00025 0.02623 0.02655 3.07896 D104 -1.22730 -0.00007 0.00059 0.00076 0.00138 -1.22593 D105 0.87178 -0.00010 0.00028 0.00988 0.01009 0.88186 D106 1.05128 0.00255 0.00080 0.01426 0.01514 1.06642 D107 3.05475 0.00006 0.00114 -0.01121 -0.01002 3.04473 D108 -1.12935 0.00003 0.00083 -0.00209 -0.00132 -1.13067 D109 1.01048 -0.00274 0.00160 -0.07133 -0.06975 0.94072 D110 -1.25049 -0.00113 0.00211 -0.06105 -0.05901 -1.30950 D111 3.02366 -0.00085 0.00191 -0.06128 -0.05927 2.96439 D112 2.21101 0.00302 0.00174 0.03547 0.03716 2.24817 D113 -2.10589 0.00160 0.00151 0.02841 0.03004 -2.07586 D114 0.07368 -0.00036 0.00076 0.03086 0.03156 0.10524 D115 2.96017 0.00219 -0.00342 0.09984 0.09643 3.05660 D116 -0.13316 0.00177 -0.00375 0.10188 0.09812 -0.03503 D117 3.03099 0.00029 -0.00036 0.01133 0.01098 3.04196 D118 -1.16902 0.00023 -0.00052 0.01491 0.01439 -1.15463 D119 0.94186 0.00010 -0.00021 0.00795 0.00774 0.94960 D120 2.80286 -0.00408 -0.00078 0.00264 0.00190 2.80476 D121 0.82526 0.00018 -0.00004 -0.01336 -0.01339 0.81186 D122 -1.32567 0.00001 0.00074 -0.01743 -0.01666 -1.34233 D123 0.69598 -0.00400 -0.00069 0.01479 0.01416 0.71015 D124 -1.28162 0.00025 0.00006 -0.00121 -0.00113 -1.28275 D125 2.85064 0.00008 0.00083 -0.00528 -0.00440 2.84624 D126 -1.37147 -0.00586 -0.00090 -0.01048 -0.01146 -1.38293 D127 2.93412 -0.00161 -0.00015 -0.02648 -0.02676 2.90736 D128 0.78319 -0.00178 0.00062 -0.03055 -0.03002 0.75317 D129 0.62170 -0.00205 -0.00115 0.00065 -0.00051 0.62119 D130 -1.46642 0.00240 -0.00116 0.03145 0.03028 -1.43614 D131 2.75390 0.00726 -0.00051 0.03179 0.03127 2.78517 D132 2.84395 0.00398 0.00015 0.11521 0.11542 2.95937 D133 -0.25988 0.00075 -0.00054 0.10218 0.10169 -0.15819 D134 1.30211 0.00584 0.00102 0.10226 0.10335 1.40546 D135 -1.32695 0.00228 0.00030 0.08612 0.08643 -1.24052 D136 1.85241 -0.00095 -0.00039 0.07309 0.07270 1.92511 D137 -2.86879 0.00414 0.00117 0.07317 0.07435 -2.79443 D138 0.75942 0.00216 -0.00013 0.08693 0.08673 0.84615 D139 -2.34441 -0.00108 -0.00082 0.07390 0.07301 -2.27141 D140 -0.78242 0.00401 0.00074 0.07398 0.07466 -0.70776 D141 1.24097 -0.00061 -0.00037 0.00467 0.00429 1.24527 D142 -0.80892 -0.00041 -0.00028 -0.00983 -0.01011 -0.81904 D143 -2.92962 -0.00023 -0.00017 -0.00604 -0.00623 -2.93585 D144 -0.88361 -0.00078 -0.00016 0.00742 0.00726 -0.87634 D145 -2.93350 -0.00057 -0.00007 -0.00708 -0.00714 -2.94064 D146 1.22899 -0.00039 0.00004 -0.00329 -0.00326 1.22573 D147 -2.91095 -0.00170 -0.00009 -0.00459 -0.00468 -2.91564 D148 1.32233 -0.00150 0.00000 -0.01909 -0.01909 1.30325 D149 -0.79836 -0.00132 0.00011 -0.01530 -0.01521 -0.81356 D150 0.44354 0.00208 0.00136 -0.00096 0.00038 0.44392 D151 -1.68947 0.00285 0.00147 0.00304 0.00452 -1.68495 D152 2.55333 0.00334 0.00127 -0.00731 -0.00612 2.54721 D153 -1.96294 -0.00016 -0.00226 -0.04843 -0.05074 -2.01369 D154 0.16568 -0.00037 -0.00202 -0.05765 -0.05969 0.10599 D155 2.19221 0.00144 -0.00199 -0.04513 -0.04705 2.14515 D156 0.20164 -0.00031 -0.00077 -0.01191 -0.01271 0.18893 D157 2.26820 0.00030 -0.00029 -0.01801 -0.01831 2.24989 D158 -1.88590 -0.00025 -0.00014 -0.03065 -0.03081 -1.91671 D159 2.24013 -0.00038 -0.00080 -0.00040 -0.00119 2.23894 D160 -1.97650 0.00024 -0.00032 -0.00651 -0.00679 -1.98329 D161 0.15259 -0.00032 -0.00017 -0.01915 -0.01929 0.13330 D162 -1.93735 -0.00059 -0.00102 -0.00182 -0.00285 -1.94020 D163 0.12921 0.00002 -0.00054 -0.00793 -0.00845 0.12076 D164 2.25830 -0.00053 -0.00040 -0.02056 -0.02095 2.23735 D165 1.01941 -0.00017 0.00031 -0.00743 -0.00715 1.01226 D166 -3.10719 -0.00005 0.00019 -0.00443 -0.00422 -3.11141 D167 -1.04686 -0.00019 0.00015 -0.00295 -0.00279 -1.04966 D168 -1.18200 0.00131 0.00047 0.00213 0.00263 -1.17937 D169 0.79731 0.00239 0.00097 0.00500 0.00596 0.80327 D170 2.92596 0.00253 0.00042 0.01654 0.01695 2.94292 D171 3.05635 0.00000 -0.00088 0.02365 0.02282 3.07917 D172 -1.24752 0.00108 -0.00038 0.02653 0.02616 -1.22137 D173 0.88113 0.00121 -0.00093 0.03807 0.03715 0.91828 D174 0.98310 -0.00037 -0.00061 0.01688 0.01630 0.99940 D175 2.96241 0.00071 -0.00011 0.01976 0.01963 2.98204 D176 -1.19212 0.00084 -0.00067 0.03129 0.03063 -1.16150 D177 -1.24219 0.00006 -0.00036 0.00962 0.00931 -1.23288 D178 2.90877 -0.00003 0.00010 -0.00285 -0.00280 2.90597 D179 0.85257 -0.00017 0.00048 -0.01384 -0.01336 0.83921 D180 3.00504 0.00066 -0.00034 -0.10457 -0.10486 2.90019 D181 -1.24390 0.00011 -0.00046 -0.09447 -0.09496 -1.33886 D182 0.93413 0.00068 -0.00034 -0.09270 -0.09305 0.84107 D183 0.26024 -0.00074 -0.00323 0.08663 0.08338 0.34362 D184 -2.91729 0.00222 -0.00258 0.09853 0.09611 -2.82118 D185 1.77824 0.00490 -0.00187 0.06976 0.06774 1.84598 D186 0.72881 -0.00051 0.00078 -0.02556 -0.02478 0.70403 D187 2.79207 -0.00070 0.00103 -0.03108 -0.03004 2.76204 D188 -1.40754 -0.00046 0.00058 -0.02254 -0.02196 -1.42950 D189 -3.09203 0.00173 -0.00018 0.02322 0.02303 -3.06900 D190 1.08412 -0.00043 -0.00019 0.01154 0.01135 1.09547 D191 -1.00483 0.00011 -0.00023 0.00715 0.00693 -0.99790 D192 1.07549 0.00186 -0.00012 0.02199 0.02189 1.09739 D193 -1.03154 -0.00030 -0.00013 0.01031 0.01021 -1.02133 D194 -3.12049 0.00024 -0.00017 0.00591 0.00579 -3.11470 D195 -1.02026 0.00170 -0.00018 0.02179 0.02160 -0.99866 D196 -3.12730 -0.00046 -0.00020 0.01011 0.00992 -3.11738 D197 1.06694 0.00008 -0.00023 0.00571 0.00550 1.07244 D198 0.97119 0.00126 -0.00034 0.01721 0.01683 0.98801 D199 -1.13437 0.00070 -0.00029 0.01376 0.01348 -1.12089 D200 3.11779 -0.00005 -0.00048 0.01707 0.01658 3.13437 D201 3.08232 0.00012 0.00036 -0.00603 -0.00569 3.07663 D202 -0.09496 0.00018 0.00019 -0.00192 -0.00176 -0.09672 D203 -1.11351 -0.00007 0.00025 -0.00644 -0.00619 -1.11970 D204 1.99239 -0.00001 0.00007 -0.00233 -0.00226 1.99014 D205 0.94622 -0.00033 0.00029 -0.01092 -0.01060 0.93562 D206 -2.23106 -0.00027 0.00012 -0.00681 -0.00667 -2.23773 D207 2.93868 0.00090 -0.00093 0.03460 0.03364 2.97232 D208 0.87873 0.00103 -0.00158 0.04759 0.04602 0.92475 D209 -1.14243 0.00023 -0.00080 0.03125 0.03045 -1.11198 D210 0.92707 0.00019 -0.00051 0.02168 0.02119 0.94825 D211 -1.13288 0.00032 -0.00116 0.03467 0.03356 -1.09932 D212 3.12914 -0.00048 -0.00038 0.01834 0.01800 -3.13604 D213 -1.22863 0.00084 -0.00031 0.02444 0.02414 -1.20449 D214 2.99461 0.00097 -0.00096 0.03744 0.03651 3.03113 D215 0.97345 0.00017 -0.00017 0.02110 0.02095 0.99440 D216 -0.90883 -0.00057 0.00079 -0.03300 -0.03214 -0.94097 D217 -2.99409 -0.00095 0.00080 -0.03696 -0.03609 -3.03019 D218 1.17371 -0.00075 0.00066 -0.03475 -0.03405 1.13965 D219 -2.93691 -0.00001 0.00021 -0.01021 -0.01009 -2.94700 D220 -0.83300 -0.00024 0.00066 -0.01654 -0.01587 -0.84887 D221 1.20021 -0.00044 0.00021 -0.00664 -0.00635 1.19385 D222 -1.03411 0.00049 0.00009 0.00962 0.00982 -1.02429 D223 0.98696 0.00044 0.00065 -0.00215 -0.00146 0.98550 D224 3.07446 0.00027 0.00052 0.00511 0.00567 3.08013 D225 1.02795 -0.00010 0.00034 0.00289 0.00331 1.03127 D226 3.04903 -0.00014 0.00090 -0.00888 -0.00796 3.04106 D227 -1.14666 -0.00031 0.00077 -0.00162 -0.00083 -1.14749 D228 3.05892 0.00024 -0.00014 0.01995 0.01987 3.07879 D229 -1.20319 0.00020 0.00041 0.00818 0.00860 -1.19459 D230 0.88431 0.00003 0.00029 0.01544 0.01573 0.90003 D231 -1.00462 0.00174 -0.00157 0.06289 0.06133 -0.94329 D232 1.15888 0.00107 -0.00128 0.05644 0.05509 1.21397 D233 -3.06102 0.00142 -0.00109 0.05705 0.05601 -3.00500 D234 -0.94057 -0.00030 0.00032 -0.03638 -0.03606 -0.97663 D235 1.07949 -0.00036 0.00020 -0.02702 -0.02679 1.05270 D236 -3.12406 -0.00015 0.00023 -0.02913 -0.02891 3.13022 D237 -2.99119 -0.00011 0.00010 -0.02845 -0.02833 -3.01951 D238 -0.97113 -0.00016 -0.00001 -0.01909 -0.01906 -0.99019 D239 1.10851 0.00004 0.00002 -0.02120 -0.02117 1.08734 D240 1.22343 -0.00056 -0.00018 -0.03010 -0.03028 1.19315 D241 -3.03969 -0.00062 -0.00030 -0.02074 -0.02101 -3.06070 D242 -0.96006 -0.00042 -0.00026 -0.02285 -0.02312 -0.98318 D243 -1.52049 0.00022 0.00156 -0.02815 -0.02663 -1.54712 D244 2.63524 -0.00047 0.00200 -0.03640 -0.03440 2.60084 D245 0.58018 -0.00049 0.00142 -0.02775 -0.02630 0.55388 D246 -3.14029 -0.00004 -0.00002 -0.00027 -0.00028 -3.14058 D247 0.03688 -0.00005 0.00016 -0.00417 -0.00403 0.03286 D248 1.04170 0.00020 0.00011 0.00007 0.00018 1.04188 D249 3.12842 0.00003 -0.00002 0.00106 0.00104 3.12946 D250 -1.06564 -0.00015 -0.00019 0.00250 0.00231 -1.06333 Item Value Threshold Converged? Maximum Force 0.024085 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 1.175728 0.001800 NO RMS Displacement 0.249864 0.001200 NO Predicted change in Energy=-1.182279D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:47:25 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.211800 0.178561 2.537715 2 6 0 -3.760996 -1.214654 0.628005 3 6 0 -5.227576 -0.829913 0.895921 4 6 0 -5.479755 -0.777178 2.417661 5 6 0 -4.431521 0.072347 3.085702 6 1 0 -5.854282 -1.627875 0.486421 7 1 0 -6.467349 -0.322209 2.560731 8 1 0 -4.657146 0.564649 4.023079 9 1 0 -3.628609 -2.278456 0.856292 10 8 0 -2.816200 -0.494269 1.417563 11 8 0 -3.263256 -0.865207 -0.624591 12 8 0 -5.610168 0.359359 0.232659 13 1 0 -4.966884 1.049425 0.458359 14 8 0 -5.418943 -2.089896 2.980609 15 1 0 -6.292116 -2.504517 2.883384 16 6 0 -1.978952 0.894211 3.054135 17 8 0 -2.045451 2.152981 3.488597 18 8 0 -0.896705 0.358976 2.966624 19 6 0 -3.263636 2.909015 3.618185 20 1 0 -3.763028 3.016003 2.648366 21 1 0 -3.943386 2.459905 4.341595 22 1 0 -2.941306 3.885586 3.977305 23 6 0 -3.134288 -0.368704 -2.887986 24 6 0 -1.091701 -1.372934 -2.044005 25 6 0 -1.605954 -2.736835 -2.506982 26 6 0 -3.144152 -2.764350 -2.230040 27 6 0 -3.716134 -1.369506 -1.882912 28 1 0 -3.364785 -0.735247 -3.894169 29 1 0 -1.148601 -3.494287 -1.857096 30 1 0 -3.616192 -3.054898 -3.172465 31 1 0 -4.808339 -1.393601 -1.942187 32 1 0 -1.325491 -1.353043 -0.972842 33 8 0 -1.718874 -0.274854 -2.692855 34 8 0 0.272791 -1.092190 -2.039706 35 8 0 -1.358469 -3.022643 -3.865787 36 1 0 -0.412515 -3.263111 -3.910659 37 8 0 -3.522690 -3.747329 -1.278853 38 1 0 -2.994332 -3.612246 -0.475564 39 6 0 -3.710478 1.058145 -2.849556 40 8 0 -3.222485 1.833388 -1.842448 41 8 0 -4.484857 1.477531 -3.667824 42 6 0 1.870374 0.454415 -2.935206 43 6 0 2.672829 -0.728235 -0.953835 44 6 0 3.174190 -1.764629 -1.981064 45 6 0 2.198615 -1.955393 -3.184718 46 6 0 1.110488 -0.870432 -3.184366 47 1 0 2.743807 0.459743 -3.603473 48 1 0 3.243410 -2.725320 -1.446765 49 1 0 2.814413 -1.845898 -4.086409 50 1 0 0.527603 -0.841800 -4.105808 51 1 0 1.825976 -1.134699 -0.407154 52 8 0 2.282051 0.513147 -1.564294 53 8 0 3.687442 -0.378720 -0.066380 54 8 0 4.423130 -1.369080 -2.504880 55 1 0 5.018266 -1.284843 -1.735564 56 8 0 1.526518 -3.215497 -3.195429 57 1 0 2.169608 -3.910861 -3.410641 58 6 0 1.032262 1.720252 -3.215482 59 8 0 1.513998 2.914575 -2.833662 60 8 0 -0.049132 1.671402 -3.742711 61 6 0 2.905992 3.186597 -2.547634 62 1 0 3.558205 2.682947 -3.265771 63 1 0 3.001297 4.265932 -2.663620 64 1 0 3.166472 2.876979 -1.537568 65 6 0 4.865510 -0.560998 1.973585 66 6 0 4.429450 1.741710 2.498831 67 6 0 3.014062 1.643362 1.905000 68 6 0 2.510147 0.196625 2.042029 69 6 0 3.492851 -0.729715 1.302667 70 1 0 4.794191 -0.890528 3.019929 71 1 0 3.066042 1.880552 0.840155 72 1 0 2.547989 -0.097968 3.097506 73 1 0 3.175551 -1.776510 1.385732 74 1 0 4.879607 2.710306 2.263421 75 8 0 5.310959 0.795744 1.924745 76 8 0 4.273373 1.572591 3.890441 77 1 0 5.107750 1.800307 4.333065 78 8 0 2.140932 2.599786 2.481499 79 1 0 2.188519 2.473451 3.445461 80 8 0 1.152768 0.054371 1.576335 81 1 0 0.565393 0.237874 2.334964 82 6 0 5.950807 -1.418809 1.295102 83 8 0 7.138179 -1.189364 1.846917 84 8 0 5.742151 -2.218365 0.404903 85 6 0 8.248767 -1.937608 1.294171 86 1 0 8.359591 -1.710270 0.231845 87 1 0 9.123391 -1.612649 1.854475 88 1 0 8.078173 -3.008800 1.420665 89 6 0 -3.697409 3.206088 -1.897288 90 1 0 -3.321599 3.685157 -0.989489 91 1 0 -3.304016 3.702599 -2.787525 92 1 0 -4.788319 3.226003 -1.925529 93 19 0 -0.282123 1.232296 -0.244111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0725999 0.0395683 0.0333864 Leave Link 202 at Thu Oct 23 05:47:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9350.4147038082 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:47:25 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.62D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 834 834 834 835 835 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:47:28 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:47:28 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.008153 0.028162 -0.016181 Rot= 0.999999 -0.000042 0.001237 -0.000218 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.80283790298 Leave Link 401 at Thu Oct 23 05:47:48 2014, MaxMem= 1048576000 cpu: 157.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.76589867869 DIIS: error= 8.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.76589867869 IErMin= 1 ErrMin= 8.64D-03 ErrMax= 8.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-01 BMatP= 1.36D-01 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.11D-04 MaxDP=7.31D-02 OVMax= 8.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.10D-04 CP: 9.97D-01 E= -3496.01601735396 Delta-E= -0.250118675278 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.01601735396 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 1.36D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.266D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.262D-01 0.103D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=2.16D-02 DE=-2.50D-01 OVMax= 4.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-04 CP: 9.97D-01 1.03D+00 E= -3496.00960806637 Delta-E= 0.006409287593 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.01601735396 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 5.05D-03 IDIUse=3 WtCom= 1.54D-01 WtEn= 8.46D-01 Coeff-Com: -0.482D-01 0.688D+00 0.360D+00 Coeff-En: 0.000D+00 0.686D+00 0.314D+00 Coeff: -0.740D-02 0.687D+00 0.321D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.64D-02 DE= 6.41D-03 OVMax= 2.98D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.15D-05 CP: 9.97D-01 1.06D+00 4.53D-01 E= -3496.02142306534 Delta-E= -0.011814998970 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02142306534 IErMin= 4 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 5.05D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: -0.224D-01 0.248D+00 0.138D+00 0.636D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.248D+00 0.137D+00 0.637D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=2.64D-03 DE=-1.18D-02 OVMax= 3.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.97D-01 1.07D+00 4.38D-01 7.28D-01 E= -3496.02153236909 Delta-E= -0.000109303744 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02153236909 IErMin= 5 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-05 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.698D-02 0.628D-01 0.369D-01 0.406D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.291D+00 0.709D+00 Coeff: -0.696D-02 0.627D-01 0.368D-01 0.406D+00 0.502D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=1.24D-03 DE=-1.09D-04 OVMax= 1.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.43D-06 CP: 9.97D-01 1.07D+00 4.41D-01 8.28D-01 6.49D-01 E= -3496.02160233511 Delta-E= -0.000069966021 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02160233511 IErMin= 6 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-03 0.261D-02 0.272D-02 0.115D+00 0.214D+00 0.667D+00 Coeff: -0.924D-03 0.261D-02 0.272D-02 0.115D+00 0.214D+00 0.667D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.76D-04 DE=-7.00D-05 OVMax= 2.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 9.97D-01 1.07D+00 4.46D-01 8.45D-01 6.73D-01 CP: 7.42D-01 E= -3496.02160439456 Delta-E= -0.000002059451 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02160439456 IErMin= 7 ErrMin= 9.18D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.647D-02-0.291D-02 0.179D-01 0.640D-01 0.362D+00 Coeff-Com: 0.565D+00 Coeff: 0.306D-03-0.647D-02-0.291D-02 0.179D-01 0.640D-01 0.362D+00 Coeff: 0.565D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.88D-07 MaxDP=9.11D-05 DE=-2.06D-06 OVMax= 1.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.72D-07 CP: 9.97D-01 1.07D+00 4.45D-01 8.46D-01 6.85D-01 CP: 8.09D-01 6.22D-01 E= -3496.02160481788 Delta-E= -0.000000423324 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02160481788 IErMin= 8 ErrMin= 5.84D-06 ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.426D-02-0.199D-02 0.172D-02 0.229D-01 0.169D+00 Coeff-Com: 0.343D+00 0.469D+00 Coeff: 0.264D-03-0.426D-02-0.199D-02 0.172D-02 0.229D-01 0.169D+00 Coeff: 0.343D+00 0.469D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=4.85D-05 DE=-4.23D-07 OVMax= 6.69D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 9.97D-01 1.07D+00 4.45D-01 8.46D-01 6.87D-01 CP: 8.11D-01 6.74D-01 6.43D-01 E= -3496.02160486920 Delta-E= -0.000000051316 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02160486920 IErMin= 9 ErrMin= 2.66D-06 ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 7.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-04-0.119D-02-0.539D-03-0.245D-02 0.110D-02 0.266D-01 Coeff-Com: 0.910D-01 0.292D+00 0.594D+00 Coeff: 0.903D-04-0.119D-02-0.539D-03-0.245D-02 0.110D-02 0.266D-01 Coeff: 0.910D-01 0.292D+00 0.594D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.68D-05 DE=-5.13D-08 OVMax= 2.40D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.45D-08 CP: 9.97D-01 1.07D+00 4.45D-01 8.46D-01 6.87D-01 CP: 8.14D-01 6.84D-01 7.27D-01 7.19D-01 E= -3496.02160487783 Delta-E= -0.000000008629 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.02160487783 IErMin=10 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.171D-03-0.624D-04-0.142D-02-0.164D-02-0.329D-02 Coeff-Com: 0.125D-01 0.106D+00 0.324D+00 0.564D+00 Coeff: 0.200D-04-0.171D-03-0.624D-04-0.142D-02-0.164D-02-0.329D-02 Coeff: 0.125D-01 0.106D+00 0.324D+00 0.564D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=4.38D-06 DE=-8.63D-09 OVMax= 5.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 9.97D-01 1.07D+00 4.45D-01 8.46D-01 6.87D-01 CP: 8.15D-01 6.87D-01 7.45D-01 7.62D-01 6.85D-01 E= -3496.02160487792 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.02160487792 IErMin=11 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-07 0.580D-04 0.337D-04-0.518D-03-0.112D-02-0.550D-02 Coeff-Com: -0.486D-02 0.238D-01 0.113D+00 0.333D+00 0.542D+00 Coeff: -0.513D-07 0.580D-04 0.337D-04-0.518D-03-0.112D-02-0.550D-02 Coeff: -0.486D-02 0.238D-01 0.113D+00 0.333D+00 0.542D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.71D-06 DE=-9.46D-11 OVMax= 3.34D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.97D-01 1.07D+00 4.45D-01 8.46D-01 6.87D-01 CP: 8.15D-01 6.87D-01 7.50D-01 7.78D-01 7.50D-01 CP: 6.60D-01 E= -3496.02160487835 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 8.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.02160487835 IErMin=12 ErrMin= 8.87D-08 ErrMax= 8.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-05 0.506D-04 0.238D-04-0.141D-03-0.466D-03-0.273D-02 Coeff-Com: -0.412D-02 0.200D-02 0.297D-01 0.130D+00 0.310D+00 0.535D+00 Coeff: -0.210D-05 0.506D-04 0.238D-04-0.141D-03-0.466D-03-0.273D-02 Coeff: -0.412D-02 0.200D-02 0.297D-01 0.130D+00 0.310D+00 0.535D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=8.25D-07 DE=-4.29D-10 OVMax= 1.78D-06 SCF Done: E(RB3LYP) = -3496.02160488 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0074 KE= 3.470238129512D+03 PE=-2.687145606981D+04 EE= 1.055478163161D+04 Leave Link 502 at Thu Oct 23 05:53:55 2014, MaxMem= 1048576000 cpu: 2923.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:53:55 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:53:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:55:28 2014, MaxMem= 1048576000 cpu: 735.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.62825258D-01 9.65832930D-01 2.97995657D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005003612 -0.005966635 0.002780607 2 6 -0.000998645 -0.004978481 -0.001466994 3 6 0.000854705 -0.001068848 -0.002714897 4 6 -0.000570420 -0.001226856 -0.000402641 5 6 0.001196685 0.002996468 -0.000165835 6 1 -0.000550278 0.001133282 -0.002126954 7 1 -0.000236660 0.000256877 0.001037100 8 1 -0.001073828 -0.001214606 -0.000366626 9 1 -0.000927831 0.000649672 0.002052388 10 8 0.000906444 0.006819564 0.006908546 11 8 -0.008998063 0.000985773 -0.001835310 12 8 0.000870822 -0.000089486 0.002030419 13 1 0.000242830 0.000727338 -0.001465844 14 8 0.000174257 0.001520795 0.001005722 15 1 0.000528112 -0.000100187 -0.000099195 16 6 -0.017035843 0.006599631 -0.001824570 17 8 0.001135100 -0.001159652 0.005624175 18 8 -0.003478296 -0.003565808 0.008118017 19 6 -0.001544531 0.003031246 -0.002729299 20 1 0.000192519 -0.000790707 0.001608748 21 1 0.001036569 0.000872174 0.001112880 22 1 -0.000180379 0.000317132 -0.000162175 23 6 0.003821660 0.001888856 -0.001565538 24 6 0.000321240 0.003490361 0.003227622 25 6 -0.000575284 0.001316688 -0.000938965 26 6 0.000718055 -0.000070906 -0.004142925 27 6 -0.004129489 0.001884631 -0.000497778 28 1 0.002109141 0.000389726 -0.001651768 29 1 0.002016014 -0.000792479 0.000289265 30 1 -0.000236919 -0.002755658 0.000059327 31 1 -0.000949537 0.000492530 0.001645570 32 1 0.002960945 0.000898472 -0.001642064 33 8 -0.005058911 -0.002230040 0.000251049 34 8 0.006613702 -0.001176115 0.001828642 35 8 0.002102586 0.000628382 0.001228833 36 1 0.000358625 0.000358831 -0.002021229 37 8 -0.001168039 0.002397971 0.002093754 38 1 0.000956780 -0.002489785 -0.002095665 39 6 0.007809823 0.000687312 0.005663334 40 8 -0.000293145 0.000506362 0.001235414 41 8 -0.007056470 -0.002795496 -0.004892205 42 6 -0.004697080 -0.000839630 -0.001197672 43 6 -0.001688528 -0.002511777 -0.001338069 44 6 -0.002762579 -0.001800854 0.000834581 45 6 -0.003437421 -0.000270106 -0.001092935 46 6 0.000698006 0.001884956 0.000463024 47 1 0.001980425 0.001189620 0.001292653 48 1 0.001110322 0.000296862 0.000254162 49 1 -0.000854546 0.000837433 -0.000969670 50 1 0.000389155 -0.000314857 -0.000450262 51 1 -0.001639414 -0.000690621 0.000022748 52 8 -0.003105733 0.004167530 -0.002271197 53 8 0.002899105 0.002212259 0.001315476 54 8 0.002330875 -0.000269694 0.000848798 55 1 -0.000138725 -0.000397572 -0.001301697 56 8 0.000419829 -0.000387963 0.001022333 57 1 -0.000276994 0.000740759 0.000389673 58 6 0.006492046 -0.007030089 -0.002908860 59 8 0.002623226 0.006497542 0.005362911 60 8 -0.005642036 -0.000152067 -0.002738493 61 6 -0.001349222 -0.002439724 -0.002811790 62 1 0.000271982 0.000087434 -0.000127986 63 1 0.000928719 0.000037906 0.000577719 64 1 0.000122369 -0.000367281 0.001583426 65 6 0.001757769 -0.001854280 -0.001345599 66 6 -0.000339405 -0.000678133 -0.001474345 67 6 -0.000607107 -0.000143520 -0.000608273 68 6 -0.005321875 -0.000674454 -0.002953941 69 6 0.003086304 0.000087571 0.001345356 70 1 -0.000388509 -0.000121577 0.000345515 71 1 0.000717747 0.000921426 0.000033436 72 1 -0.001334667 0.000304847 0.001274912 73 1 -0.000679027 -0.000099136 0.000457079 74 1 0.000538826 0.000824157 0.000193892 75 8 0.000386563 0.000060405 -0.000649933 76 8 -0.000027384 -0.000579454 0.001950820 77 1 -0.000465344 -0.000197622 -0.000868572 78 8 -0.001714440 -0.002543855 0.000216206 79 1 0.000906434 0.001377109 0.000197265 80 8 0.023548195 -0.001203159 -0.001892378 81 1 0.002105881 -0.001106623 -0.003037816 82 6 -0.004157040 0.002293334 0.000746402 83 8 0.004181484 -0.000476168 0.000413072 84 8 0.000296826 -0.001154093 -0.000605686 85 6 -0.002243124 0.000645380 0.000203776 86 1 0.000283885 0.000029537 -0.000068006 87 1 0.000135944 0.000245197 0.000326473 88 1 0.000160701 -0.000135314 0.000054319 89 6 0.001064529 -0.003105363 0.000824959 90 1 0.000153531 -0.000618792 -0.001102008 91 1 0.000013227 -0.000093012 0.000405549 92 1 0.000019476 0.000573033 0.000244086 93 19 -0.003620836 -0.001435829 -0.006378371 ------------------------------------------------------------------- Cartesian Forces: Max 0.023548195 RMS 0.002916972 Leave Link 716 at Thu Oct 23 05:55:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.130156252 RMS 0.013089899 Search for a local minimum. Step number 11 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13090D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 11 10 DE= 1.73D-03 DEPred=-1.18D-02 R=-1.46D-01 Trust test=-1.46D-01 RLast= 6.98D-01 DXMaxT set to 1.06D-01 ITU= -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45448. Iteration 1 RMS(Cart)= 0.11310083 RMS(Int)= 0.00196123 Iteration 2 RMS(Cart)= 0.00500203 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00001705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001705 ITry= 1 IFail=0 DXMaxC= 5.47D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00819 -0.00120 0.00000 -0.00123 2.53360 R2 2.57997 0.02426 0.00347 0.00000 0.00346 2.58343 R3 2.86514 -0.00966 -0.00428 0.00000 -0.00428 2.86086 R4 2.90960 0.00562 -0.00169 0.00000 -0.00166 2.90794 R5 2.07123 -0.00031 -0.00390 0.00000 -0.00390 2.06732 R6 2.69576 0.02309 0.00430 0.00000 0.00432 2.70008 R7 2.63131 0.02086 0.00566 0.00000 0.00566 2.63696 R8 2.91660 -0.00493 -0.00204 0.00000 -0.00202 2.91458 R9 2.06767 0.00029 -0.00088 0.00000 -0.00088 2.06679 R10 2.67292 -0.00003 0.00103 0.00000 0.00103 2.67395 R11 2.84513 -0.01673 -0.00150 0.00000 -0.00152 2.84361 R12 2.07251 0.00045 -0.00059 0.00000 -0.00059 2.07192 R13 2.70161 -0.00091 0.00020 0.00000 0.00020 2.70181 R14 2.04575 -0.00065 -0.00011 0.00000 -0.00011 2.04564 R15 2.70091 0.00950 0.00341 0.00000 0.00341 2.70433 R16 1.83308 0.00034 0.00015 0.00000 0.00015 1.83323 R17 1.83585 -0.00042 0.00000 0.00000 0.00000 1.83585 R18 2.51957 0.00388 0.00792 0.00000 0.00792 2.52748 R19 2.28758 -0.00212 -0.00149 0.00000 -0.00149 2.28609 R20 2.72039 0.00221 -0.00103 0.00000 -0.00103 2.71936 R21 2.07129 -0.00159 0.00112 0.00000 0.00112 2.07241 R22 2.05892 -0.00027 -0.00021 0.00000 -0.00021 2.05871 R23 2.05846 0.00018 0.00021 0.00000 0.00021 2.05867 R24 2.89710 0.01347 -0.00133 0.00000 -0.00133 2.89577 R25 2.06999 0.00094 -0.00131 0.00000 -0.00131 2.06868 R26 2.70586 0.01302 -0.00022 0.00000 -0.00021 2.70565 R27 2.90881 -0.00508 -0.00907 0.00000 -0.00907 2.89974 R28 2.89013 -0.00383 0.00020 0.00000 0.00021 2.89034 R29 2.07220 -0.00222 -0.00296 0.00000 -0.00296 2.06924 R30 2.68589 0.00235 -0.00358 0.00000 -0.00358 2.68231 R31 2.63254 0.01681 0.00016 0.00000 0.00016 2.63270 R32 2.95397 0.00673 -0.00032 0.00000 -0.00033 2.95364 R33 2.07462 0.00156 0.00018 0.00000 0.00018 2.07480 R34 2.66531 0.00099 0.00045 0.00000 0.00045 2.66576 R35 2.92343 0.00935 0.00764 0.00000 0.00763 2.93106 R36 2.06612 0.00078 -0.00119 0.00000 -0.00119 2.06493 R37 2.68201 0.00012 0.00165 0.00000 0.00165 2.68366 R38 2.06751 0.00085 -0.00142 0.00000 -0.00142 2.06609 R39 2.71303 0.01843 -0.00091 0.00000 -0.00091 2.71212 R40 1.84640 0.00035 0.00018 0.00000 0.00018 1.84658 R41 1.83477 -0.00156 -0.00100 0.00000 -0.00100 1.83377 R42 2.57267 -0.00003 0.00475 0.00000 0.00475 2.57742 R43 2.27169 0.00690 0.00208 0.00000 0.00208 2.27377 R44 2.74685 -0.00349 -0.00236 0.00000 -0.00236 2.74449 R45 2.92433 0.00108 -0.00256 0.00000 -0.00257 2.92176 R46 2.07826 0.00079 0.00075 0.00000 0.00075 2.07901 R47 2.70721 0.00766 -0.00362 0.00000 -0.00362 2.70358 R48 2.91737 -0.00248 -0.00699 0.00000 -0.00699 2.91037 R49 2.91574 -0.00855 -0.00118 0.00000 -0.00117 2.91457 R50 2.05384 0.00155 -0.00280 0.00000 -0.00280 2.05105 R51 2.71648 0.01155 -0.00104 0.00000 -0.00103 2.71545 R52 2.63153 0.01398 0.00281 0.00000 0.00281 2.63434 R53 2.94998 -0.00704 0.00014 0.00000 0.00014 2.95012 R54 2.08144 -0.00007 -0.00077 0.00000 -0.00077 2.08067 R55 2.66625 0.00192 -0.00053 0.00000 -0.00053 2.66572 R56 2.90377 0.00003 -0.00352 0.00000 -0.00353 2.90024 R57 2.07375 0.00040 -0.00079 0.00000 -0.00079 2.07296 R58 2.69886 -0.00039 0.00139 0.00000 0.00139 2.70026 R59 2.06113 0.00016 -0.00042 0.00000 -0.00042 2.06071 R60 2.69599 -0.00736 0.00036 0.00000 0.00036 2.69636 R61 1.84491 -0.00114 -0.00051 0.00000 -0.00051 1.84439 R62 1.83548 -0.00080 -0.00031 0.00000 -0.00031 1.83517 R63 2.53833 0.00563 0.00560 0.00000 0.00560 2.54394 R64 2.27535 0.00627 -0.00037 0.00000 -0.00037 2.27498 R65 6.20877 -0.00411 -0.00736 0.00000 -0.00736 6.20141 R66 2.73420 -0.00069 -0.00329 0.00000 -0.00329 2.73091 R67 2.06557 0.00020 -0.00016 0.00000 -0.00016 2.06541 R68 2.05928 0.00006 0.00071 0.00000 0.00071 2.05999 R69 2.05620 0.00160 0.00082 0.00000 0.00082 2.05702 R70 2.90477 0.00044 -0.00178 0.00000 -0.00179 2.90298 R71 2.07742 0.00039 0.00002 0.00000 0.00002 2.07744 R72 2.70010 0.00117 -0.00023 0.00000 -0.00023 2.69987 R73 2.91168 -0.00223 -0.00279 0.00000 -0.00279 2.90889 R74 2.90651 -0.00067 0.00035 0.00000 0.00036 2.90687 R75 2.06684 0.00091 -0.00034 0.00000 -0.00034 2.06650 R76 2.67347 0.00103 0.00355 0.00000 0.00355 2.67702 R77 2.66548 0.00121 -0.00137 0.00000 -0.00137 2.66411 R78 2.90659 -0.00215 -0.00339 0.00000 -0.00339 2.90320 R79 2.06392 0.00020 -0.00047 0.00000 -0.00047 2.06345 R80 2.67879 -0.00012 0.00111 0.00000 0.00111 2.67990 R81 2.90948 -0.01806 0.00071 0.00000 0.00071 2.91019 R82 2.07203 0.00110 -0.00052 0.00000 -0.00052 2.07150 R83 2.72513 -0.02233 -0.00369 0.00000 -0.00369 2.72144 R84 2.07299 0.00032 -0.00036 0.00000 -0.00036 2.07263 R85 1.83601 -0.00084 -0.00011 0.00000 -0.00011 1.83590 R86 1.83940 0.00006 -0.00042 0.00000 -0.00042 1.83898 R87 1.84595 -0.00383 -0.00084 0.00000 -0.00084 1.84510 R88 2.51198 0.00269 0.00239 0.00000 0.00239 2.51437 R89 2.29528 0.00115 -0.00051 0.00000 -0.00051 2.29477 R90 2.73769 -0.00188 -0.00401 0.00000 -0.00401 2.73369 R91 2.06361 0.00010 0.00035 0.00000 0.00035 2.06396 R92 2.05668 0.00035 0.00058 0.00000 0.00058 2.05726 R93 2.06366 0.00011 0.00040 0.00000 0.00040 2.06406 R94 2.06564 -0.00113 0.00065 0.00000 0.00065 2.06628 R95 2.06474 -0.00037 0.00026 0.00000 0.00026 2.06500 R96 2.06256 -0.00001 -0.00107 0.00000 -0.00107 2.06149 A1 2.16475 0.00864 0.00248 0.00000 0.00251 2.16725 A2 2.26220 -0.03423 -0.01003 0.00000 -0.01003 2.25217 A3 1.85091 0.02577 0.00815 0.00000 0.00814 1.85905 A4 1.89794 0.00138 0.00363 0.00000 0.00363 1.90157 A5 1.99145 -0.00985 0.00491 0.00000 0.00496 1.99641 A6 2.02007 -0.04369 -0.01204 0.00000 -0.01203 2.00803 A7 1.87010 0.00224 -0.00254 0.00000 -0.00253 1.86757 A8 1.96901 0.00814 -0.00073 0.00000 -0.00070 1.96830 A9 1.70562 0.04778 0.00750 0.00000 0.00742 1.71304 A10 1.91318 0.01231 0.00528 0.00000 0.00533 1.91851 A11 1.87362 -0.00328 0.00088 0.00000 0.00087 1.87449 A12 1.96725 -0.00529 -0.00161 0.00000 -0.00161 1.96564 A13 1.87584 -0.00720 -0.00152 0.00000 -0.00155 1.87430 A14 1.97079 0.00039 0.00198 0.00000 0.00199 1.97278 A15 1.85747 0.00221 -0.00553 0.00000 -0.00552 1.85195 A16 1.92091 0.00158 0.00072 0.00000 0.00077 1.92168 A17 1.86495 0.00129 0.00044 0.00000 0.00043 1.86538 A18 1.92829 -0.00078 -0.00065 0.00000 -0.00067 1.92761 A19 1.91240 -0.00099 0.00012 0.00000 0.00011 1.91251 A20 1.88996 -0.00119 -0.00067 0.00000 -0.00068 1.88928 A21 1.94750 0.00016 0.00007 0.00000 0.00008 1.94758 A22 2.09036 0.00249 0.00042 0.00000 0.00043 2.09079 A23 2.10278 0.00033 0.00148 0.00000 0.00148 2.10426 A24 2.08943 -0.00282 -0.00187 0.00000 -0.00187 2.08756 A25 2.10723 -0.01164 -0.00435 0.00000 -0.00425 2.10298 A26 2.20207 -0.13016 -0.02555 0.00000 -0.02555 2.17652 A27 1.88563 0.00217 0.00652 0.00000 0.00652 1.89214 A28 1.89046 0.00041 0.00267 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1.31192 D149 -0.81356 0.00373 0.00691 0.00000 0.00692 -0.80665 D150 0.44392 -0.00561 -0.00017 0.00000 -0.00017 0.44376 D151 -1.68495 -0.00688 -0.00206 0.00000 -0.00206 -1.68701 D152 2.54721 -0.02944 0.00278 0.00000 0.00280 2.55001 D153 -2.01369 0.00335 0.02306 0.00000 0.02307 -1.99061 D154 0.10599 -0.00109 0.02713 0.00000 0.02713 0.13312 D155 2.14515 0.01154 0.02138 0.00000 0.02137 2.16652 D156 0.18893 -0.00253 0.00578 0.00000 0.00578 0.19472 D157 2.24989 -0.00476 0.00832 0.00000 0.00832 2.25821 D158 -1.91671 -0.00530 0.01400 0.00000 0.01401 -1.90270 D159 2.23894 0.00233 0.00054 0.00000 0.00054 2.23948 D160 -1.98329 0.00010 0.00309 0.00000 0.00308 -1.98021 D161 0.13330 -0.00044 0.00877 0.00000 0.00876 0.14206 D162 -1.94020 0.00092 0.00130 0.00000 0.00130 -1.93890 D163 0.12076 -0.00131 0.00384 0.00000 0.00384 0.12460 D164 2.23735 -0.00184 0.00952 0.00000 0.00952 2.24687 D165 1.01226 -0.00004 0.00325 0.00000 0.00326 1.01551 D166 -3.11141 0.00022 0.00192 0.00000 0.00191 -3.10950 D167 -1.04966 0.00066 0.00127 0.00000 0.00127 -1.04839 D168 -1.17937 -0.02440 -0.00120 0.00000 -0.00120 -1.18058 D169 0.80327 -0.00243 -0.00271 0.00000 -0.00271 0.80057 D170 2.94292 -0.00697 -0.00771 0.00000 -0.00770 2.93521 D171 3.07917 -0.01785 -0.01037 0.00000 -0.01038 3.06879 D172 -1.22137 0.00412 -0.01189 0.00000 -0.01189 -1.23325 D173 0.91828 -0.00042 -0.01688 0.00000 -0.01688 0.90139 D174 0.99940 -0.01699 -0.00741 0.00000 -0.00742 0.99198 D175 2.98204 0.00498 -0.00892 0.00000 -0.00892 2.97312 D176 -1.16150 0.00044 -0.01392 0.00000 -0.01392 -1.17542 D177 -1.23288 0.00617 -0.00423 0.00000 -0.00424 -1.23712 D178 2.90597 -0.00479 0.00127 0.00000 0.00128 2.90725 D179 0.83921 -0.00097 0.00607 0.00000 0.00607 0.84528 D180 2.90019 -0.00014 0.04766 0.00000 0.04764 2.94783 D181 -1.33886 -0.00010 0.04316 0.00000 0.04317 -1.29569 D182 0.84107 -0.00323 0.04229 0.00000 0.04230 0.88337 D183 0.34362 -0.00266 -0.03789 0.00000 -0.03789 0.30573 D184 -2.82118 -0.00225 -0.04368 0.00000 -0.04372 -2.86490 D185 1.84598 0.00413 -0.03079 0.00000 -0.03075 1.81523 D186 0.70403 -0.00009 0.01126 0.00000 0.01126 0.71529 D187 2.76204 0.00048 0.01365 0.00000 0.01365 2.77568 D188 -1.42950 0.00024 0.00998 0.00000 0.00998 -1.41951 D189 -3.06900 -0.00397 -0.01047 0.00000 -0.01046 -3.07946 D190 1.09547 0.00288 -0.00516 0.00000 -0.00516 1.09032 D191 -0.99790 0.00022 -0.00315 0.00000 -0.00315 -1.00105 D192 1.09739 -0.00334 -0.00995 0.00000 -0.00996 1.08743 D193 -1.02133 0.00350 -0.00464 0.00000 -0.00465 -1.02598 D194 -3.11470 0.00084 -0.00263 0.00000 -0.00265 -3.11735 D195 -0.99866 -0.00376 -0.00982 0.00000 -0.00982 -1.00848 D196 -3.11738 0.00308 -0.00451 0.00000 -0.00451 -3.12189 D197 1.07244 0.00042 -0.00250 0.00000 -0.00250 1.06993 D198 0.98801 -0.00216 -0.00765 0.00000 -0.00763 0.98038 D199 -1.12089 -0.00083 -0.00613 0.00000 -0.00613 -1.12702 D200 3.13437 -0.00049 -0.00754 0.00000 -0.00753 3.12684 D201 3.07663 0.00039 0.00259 0.00000 0.00259 3.07922 D202 -0.09672 0.00019 0.00080 0.00000 0.00081 -0.09591 D203 -1.11970 -0.00008 0.00281 0.00000 0.00281 -1.11689 D204 1.99014 -0.00028 0.00103 0.00000 0.00103 1.99116 D205 0.93562 -0.00033 0.00482 0.00000 0.00481 0.94043 D206 -2.23773 -0.00053 0.00303 0.00000 0.00303 -2.23470 D207 2.97232 -0.00008 -0.01529 0.00000 -0.01529 2.95704 D208 0.92475 0.00000 -0.02091 0.00000 -0.02092 0.90383 D209 -1.11198 -0.00060 -0.01384 0.00000 -0.01384 -1.12582 D210 0.94825 0.00044 -0.00963 0.00000 -0.00963 0.93862 D211 -1.09932 0.00051 -0.01525 0.00000 -0.01526 -1.11458 D212 -3.13604 -0.00009 -0.00818 0.00000 -0.00819 3.13895 D213 -1.20449 0.00048 -0.01097 0.00000 -0.01097 -1.21546 D214 3.03113 0.00055 -0.01660 0.00000 -0.01660 3.01452 D215 0.99440 -0.00005 -0.00952 0.00000 -0.00953 0.98487 D216 -0.94097 -0.00130 0.01461 0.00000 0.01459 -0.92638 D217 -3.03019 -0.00074 0.01640 0.00000 0.01639 -3.01380 D218 1.13965 -0.00108 0.01548 0.00000 0.01547 1.15512 D219 -2.94700 -0.00102 0.00458 0.00000 0.00461 -2.94240 D220 -0.84887 -0.00007 0.00721 0.00000 0.00721 -0.84166 D221 1.19385 0.00090 0.00289 0.00000 0.00287 1.19672 D222 -1.02429 -0.00314 -0.00446 0.00000 -0.00449 -1.02878 D223 0.98550 0.00162 0.00066 0.00000 0.00065 0.98616 D224 3.08013 0.00727 -0.00258 0.00000 -0.00259 3.07754 D225 1.03127 -0.00473 -0.00151 0.00000 -0.00152 1.02974 D226 3.04106 0.00003 0.00362 0.00000 0.00362 3.04468 D227 -1.14749 0.00568 0.00038 0.00000 0.00037 -1.14712 D228 3.07879 -0.00460 -0.00903 0.00000 -0.00905 3.06975 D229 -1.19459 0.00016 -0.00391 0.00000 -0.00391 -1.19850 D230 0.90003 0.00581 -0.00715 0.00000 -0.00715 0.89289 D231 -0.94329 0.00143 -0.02787 0.00000 -0.02787 -0.97116 D232 1.21397 0.00010 -0.02504 0.00000 -0.02502 1.18895 D233 -3.00500 0.00129 -0.02546 0.00000 -0.02547 -3.03047 D234 -0.97663 -0.00363 0.01639 0.00000 0.01639 -0.96024 D235 1.05270 0.00013 0.01218 0.00000 0.01217 1.06487 D236 3.13022 0.00050 0.01314 0.00000 0.01314 -3.13982 D237 -3.01951 -0.00452 0.01287 0.00000 0.01287 -3.00665 D238 -0.99019 -0.00076 0.00866 0.00000 0.00865 -0.98154 D239 1.08734 -0.00039 0.00962 0.00000 0.00962 1.09696 D240 1.19315 -0.00408 0.01376 0.00000 0.01376 1.20691 D241 -3.06070 -0.00032 0.00955 0.00000 0.00954 -3.05116 D242 -0.98318 0.00005 0.01051 0.00000 0.01051 -0.97267 D243 -1.54712 -0.00074 0.01210 0.00000 0.01211 -1.53501 D244 2.60084 -0.00071 0.01563 0.00000 0.01563 2.61647 D245 0.55388 0.00083 0.01195 0.00000 0.01195 0.56583 D246 -3.14058 -0.00012 0.00013 0.00000 0.00013 -3.14045 D247 0.03286 0.00006 0.00183 0.00000 0.00183 0.03469 D248 1.04188 0.00028 -0.00008 0.00000 -0.00008 1.04180 D249 3.12946 0.00006 -0.00047 0.00000 -0.00047 3.12899 D250 -1.06333 -0.00018 -0.00105 0.00000 -0.00105 -1.06438 Item Value Threshold Converged? Maximum Force 0.130156 0.000450 NO RMS Force 0.013090 0.000300 NO Maximum Displacement 0.546709 0.001800 NO RMS Displacement 0.114240 0.001200 NO Predicted change in Energy=-9.000343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:55:28 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335678 0.175790 2.616140 2 6 0 -3.799674 -1.203086 0.672903 3 6 0 -5.273926 -0.807813 0.868585 4 6 0 -5.606440 -0.746965 2.373411 5 6 0 -4.584796 0.089230 3.095466 6 1 0 -5.886173 -1.601093 0.430366 7 1 0 -6.593834 -0.278744 2.462569 8 1 0 -4.856747 0.588493 4.016657 9 1 0 -3.686255 -2.269705 0.887964 10 8 0 -2.884569 -0.506301 1.520604 11 8 0 -3.248170 -0.838141 -0.555860 12 8 0 -5.615599 0.378838 0.177693 13 1 0 -4.988496 1.073512 0.433179 14 8 0 -5.593235 -2.059045 2.941228 15 1 0 -6.465884 -2.462995 2.803002 16 6 0 -2.135693 0.886925 3.204549 17 8 0 -2.205262 2.173700 3.562655 18 8 0 -1.065254 0.325668 3.255931 19 6 0 -3.404295 2.968196 3.519284 20 1 0 -3.784069 3.051432 2.493841 21 1 0 -4.180592 2.570960 4.172286 22 1 0 -3.094466 3.949497 3.876842 23 6 0 -3.097460 -0.325177 -2.821168 24 6 0 -1.062777 -1.363361 -2.013517 25 6 0 -1.601679 -2.716129 -2.481462 26 6 0 -3.138884 -2.726969 -2.198899 27 6 0 -3.692066 -1.326845 -1.825538 28 1 0 -3.338765 -0.679393 -3.828478 29 1 0 -1.147132 -3.489669 -1.848619 30 1 0 -3.619216 -2.996664 -3.142599 31 1 0 -4.783926 -1.329388 -1.882077 32 1 0 -1.280650 -1.340420 -0.940661 33 8 0 -1.677745 -0.253718 -2.650116 34 8 0 0.308261 -1.116852 -2.033344 35 8 0 -1.369923 -2.983497 -3.847025 36 1 0 -0.422021 -3.211731 -3.912159 37 8 0 -3.525610 -3.729229 -1.270086 38 1 0 -3.013130 -3.606056 -0.455316 39 6 0 -3.642028 1.107946 -2.756233 40 8 0 -3.166958 1.823596 -1.696795 41 8 0 -4.375395 1.569758 -3.590894 42 6 0 1.904915 0.406497 -2.963918 43 6 0 2.711843 -0.780891 -0.989042 44 6 0 3.189700 -1.830092 -2.013541 45 6 0 2.193156 -2.013212 -3.201194 46 6 0 1.126704 -0.909557 -3.193927 47 1 0 2.771096 0.412891 -3.642191 48 1 0 3.247724 -2.788309 -1.474327 49 1 0 2.789842 -1.926789 -4.117611 50 1 0 0.536648 -0.873896 -4.110284 51 1 0 1.866769 -1.172345 -0.431695 52 8 0 2.330961 0.463022 -1.599322 53 8 0 3.737404 -0.428659 -0.112983 54 8 0 4.439553 -1.460128 -2.552885 55 1 0 5.044792 -1.382972 -1.791091 56 8 0 1.491429 -3.257811 -3.182632 57 1 0 2.113994 -3.970756 -3.399931 58 6 0 1.065704 1.670346 -3.229102 59 8 0 1.530008 2.861717 -2.808038 60 8 0 -0.007531 1.632317 -3.773173 61 6 0 2.903945 3.124262 -2.445023 62 1 0 3.594523 2.636184 -3.137454 63 1 0 3.006560 4.206206 -2.529781 64 1 0 3.112741 2.793849 -1.429090 65 6 0 4.936623 -0.543469 1.917722 66 6 0 4.381445 1.747159 2.410356 67 6 0 2.967419 1.558962 1.834747 68 6 0 2.547489 0.090465 2.000300 69 6 0 3.571201 -0.788320 1.257754 70 1 0 4.887718 -0.865122 2.967807 71 1 0 2.993014 1.786362 0.767066 72 1 0 2.611711 -0.185907 3.059136 73 1 0 3.306839 -1.848813 1.349454 74 1 0 4.780128 2.729297 2.141478 75 8 0 5.308909 0.834256 1.850697 76 8 0 4.247294 1.607419 3.806773 77 1 0 5.071275 1.894286 4.234098 78 8 0 2.043691 2.473494 2.401743 79 1 0 2.082724 2.355467 3.366919 80 8 0 1.195914 -0.132959 1.556131 81 1 0 0.614283 0.042029 2.320601 82 6 0 6.060045 -1.350480 1.242327 83 8 0 7.237363 -1.056392 1.788028 84 8 0 5.890693 -2.168458 0.360934 85 6 0 8.380402 -1.751311 1.237379 86 1 0 8.476975 -1.528576 0.172501 87 1 0 9.241676 -1.379296 1.789634 88 1 0 8.266508 -2.829057 1.373406 89 6 0 -3.538773 3.227379 -1.716383 90 1 0 -3.187328 3.641171 -0.767250 91 1 0 -3.054980 3.729348 -2.557855 92 1 0 -4.620889 3.332444 -1.806018 93 19 0 -0.311742 1.140143 -0.298110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0732614 0.0392153 0.0330403 Leave Link 202 at Thu Oct 23 05:55:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9343.8317654420 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:55:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.60D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 836 836 836 836 837 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:55:31 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:55:31 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.005417 0.014784 -0.008716 Rot= 1.000000 -0.000041 0.000625 -0.000109 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.002734 -0.013372 0.007469 Rot= 1.000000 0.000004 -0.000598 0.000110 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.46D-01 Max alpha theta= 10.276 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 05:55:36 2014, MaxMem= 1048576000 cpu: 34.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02756467069 DIIS: error= 7.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02756467069 IErMin= 1 ErrMin= 7.84D-04 ErrMax= 7.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-04 BMatP= 6.36D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.772 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=7.84D-03 OVMax= 8.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.15D-05 CP: 1.00D+00 E= -3496.02779249026 Delta-E= -0.000227819566 Rises=F Damp=F DIIS: error= 9.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02779249026 IErMin= 1 ErrMin= 7.84D-04 ErrMax= 9.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-04 BMatP= 6.36D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.34D-03 Coeff-Com: 0.488D+00 0.512D+00 Coeff-En: 0.326D+00 0.674D+00 Coeff: 0.487D+00 0.513D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=8.11D-03 DE=-2.28D-04 OVMax= 7.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 1.00D+00 7.14D-01 E= -3496.02807549885 Delta-E= -0.000283008600 Rises=F Damp=F DIIS: error= 5.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.02807549885 IErMin= 3 ErrMin= 5.64D-04 ErrMax= 5.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 5.94D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: 0.297D-01 0.375D+00 0.595D+00 Coeff-En: 0.000D+00 0.318D+00 0.682D+00 Coeff: 0.295D-01 0.375D+00 0.596D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.75D-03 DE=-2.83D-04 OVMax= 3.78D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.12D-06 CP: 1.00D+00 8.34D-01 6.08D-01 E= -3496.02822986302 Delta-E= -0.000154364163 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02822986302 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.703D-02 0.216D+00 0.382D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.702D-02 0.216D+00 0.381D+00 0.410D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=9.53D-04 DE=-1.54D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 8.33D-01 6.52D-01 4.16D-01 E= -3496.02824401073 Delta-E= -0.000014147714 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02824401073 IErMin= 5 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-02 0.707D-01 0.126D+00 0.193D+00 0.616D+00 Coeff: -0.519D-02 0.707D-01 0.126D+00 0.193D+00 0.616D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=1.35D-04 DE=-1.41D-05 OVMax= 1.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 1.00D+00 8.35D-01 6.48D-01 4.63D-01 6.68D-01 E= -3496.02824433645 Delta-E= -0.000000325717 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02824433645 IErMin= 6 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.276D-01 0.489D-01 0.833D-01 0.335D+00 0.507D+00 Coeff: -0.242D-02 0.276D-01 0.489D-01 0.833D-01 0.335D+00 0.507D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=4.24D-05 DE=-3.26D-07 OVMax= 7.74D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 8.35D-01 6.48D-01 4.66D-01 7.30D-01 CP: 6.38D-01 E= -3496.02824437232 Delta-E= -0.000000035869 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02824437232 IErMin= 7 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.751D-02 0.133D-01 0.243D-01 0.116D+00 0.270D+00 Coeff-Com: 0.570D+00 Coeff: -0.734D-03 0.751D-02 0.133D-01 0.243D-01 0.116D+00 0.270D+00 Coeff: 0.570D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=1.58D-05 DE=-3.59D-08 OVMax= 4.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.17D-08 CP: 1.00D+00 8.35D-01 6.48D-01 4.66D-01 7.31D-01 CP: 6.94D-01 6.23D-01 E= -3496.02824437463 Delta-E= -0.000000002312 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02824437463 IErMin= 8 ErrMin= 9.02D-07 ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-06-0.698D-03-0.119D-02-0.125D-02 0.734D-02 0.736D-01 Coeff-Com: 0.388D+00 0.534D+00 Coeff: 0.197D-06-0.698D-03-0.119D-02-0.125D-02 0.734D-02 0.736D-01 Coeff: 0.388D+00 0.534D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=6.35D-06 DE=-2.31D-09 OVMax= 1.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 8.35D-01 6.48D-01 4.66D-01 7.33D-01 CP: 7.00D-01 7.35D-01 5.54D-01 E= -3496.02824437556 Delta-E= -0.000000000926 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02824437556 IErMin= 9 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-04-0.813D-03-0.139D-02-0.214D-02-0.308D-02 0.225D-01 Coeff-Com: 0.176D+00 0.287D+00 0.522D+00 Coeff: 0.383D-04-0.813D-03-0.139D-02-0.214D-02-0.308D-02 0.225D-01 Coeff: 0.176D+00 0.287D+00 0.522D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=9.92D-07 DE=-9.26D-10 OVMax= 9.58D-07 SCF Done: E(RB3LYP) = -3496.02824438 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0075 KE= 3.470166403007D+03 PE=-2.685764335700D+04 EE= 1.054761694418D+04 Leave Link 502 at Thu Oct 23 06:00:04 2014, MaxMem= 1048576000 cpu: 2141.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:00:05 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:00:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:01:37 2014, MaxMem= 1048576000 cpu: 735.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.21274331D-01 9.07983623D-01 2.58333920D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002500786 -0.004395869 0.003151994 2 6 0.000350816 -0.002480035 -0.000021428 3 6 0.000101344 -0.000590175 -0.002361473 4 6 -0.000263486 -0.001309299 0.000523960 5 6 0.001021868 0.002497903 -0.001369682 6 1 -0.000408124 0.000639134 -0.002170148 7 1 -0.000551766 0.000205586 0.000867170 8 1 -0.000552936 -0.000599088 -0.000020693 9 1 -0.000766850 -0.000569730 0.001930209 10 8 -0.000233511 0.005827795 0.005170442 11 8 -0.004456124 -0.002455051 -0.002743978 12 8 0.000369136 0.000326470 0.001860003 13 1 0.000517771 0.000180536 -0.000932093 14 8 0.000046422 0.001058467 0.000881366 15 1 0.000521460 0.000072012 -0.000229399 16 6 -0.009207231 0.004323030 -0.003471247 17 8 -0.001064020 0.000076492 0.005312553 18 8 0.009381582 -0.004272100 -0.000626225 19 6 -0.000689624 0.002009795 -0.002768334 20 1 0.000056175 -0.000735976 0.001623737 21 1 0.000508229 0.000605188 0.000990093 22 1 -0.000181676 0.000415718 -0.000242276 23 6 0.002218808 0.000243422 -0.002980952 24 6 0.000636642 0.000714886 0.001365393 25 6 -0.001338764 0.001409796 -0.001577696 26 6 0.000455132 -0.000540410 -0.001352583 27 6 -0.003003552 0.001909178 -0.000124692 28 1 0.001410692 0.000976333 -0.001898979 29 1 0.001647676 -0.000351665 0.000562879 30 1 -0.000249551 -0.001980722 -0.000517574 31 1 -0.001092445 -0.000094076 0.000152769 32 1 0.001738833 -0.000020312 0.000229269 33 8 -0.004253565 -0.002006146 0.001980979 34 8 0.004266939 -0.000061570 0.001257635 35 8 0.001882165 0.001250817 0.000767544 36 1 0.000164227 -0.000749100 -0.001201731 37 8 -0.001605569 0.003299002 0.001751707 38 1 0.001390989 -0.002102492 -0.001576255 39 6 0.005019957 0.000579174 0.003515471 40 8 0.000655570 0.001983705 -0.000395586 41 8 -0.003965579 -0.000447853 -0.000619444 42 6 -0.004636252 -0.000820370 0.000065961 43 6 -0.000615681 -0.001178090 -0.000157911 44 6 -0.002478761 -0.001510831 0.000451608 45 6 -0.003098652 -0.000516567 -0.001120882 46 6 0.002156144 0.001818794 -0.000912564 47 1 0.001439414 0.000283021 0.000974474 48 1 0.001139538 -0.000110129 0.000478365 49 1 -0.000020775 0.000714968 -0.000701691 50 1 -0.000699041 -0.000789718 0.000070581 51 1 -0.001788867 -0.001342881 0.000295103 52 8 -0.002845389 0.003027327 -0.001798756 53 8 0.003814208 0.000359642 0.001429055 54 8 0.001459832 -0.000281535 0.000531576 55 1 0.000345565 -0.000073986 -0.000947933 56 8 0.001018612 0.000067918 0.000572869 57 1 -0.000204124 0.000474404 0.000192770 58 6 0.005878545 -0.002266669 -0.001859954 59 8 0.001960956 0.003937350 0.005273823 60 8 -0.005477013 -0.001185052 -0.003876224 61 6 0.000119154 -0.000849080 -0.002429254 62 1 0.000225419 -0.000037695 -0.000132457 63 1 0.000746962 -0.000069459 0.000189128 64 1 -0.000014298 -0.000116845 0.000818919 65 6 0.001191522 -0.000823323 -0.000587647 66 6 0.000339792 -0.001524366 -0.001144850 67 6 -0.001317188 0.001232759 -0.000368114 68 6 -0.001849354 -0.000063933 -0.000376176 69 6 0.001269353 0.000185121 0.000370389 70 1 -0.000288274 -0.000159831 0.000412221 71 1 0.000928888 0.000202401 -0.000013033 72 1 -0.000733640 0.000152757 0.001135137 73 1 -0.000433227 -0.000418484 0.000078362 74 1 0.000187732 0.001157102 0.000532397 75 8 0.000029206 0.000546448 -0.000720770 76 8 0.000108297 -0.000570096 0.001419903 77 1 -0.000437705 -0.000376611 -0.000689750 78 8 -0.001825974 -0.002617027 -0.000178147 79 1 0.001179952 0.001456165 0.000389068 80 8 0.006485555 0.001253041 0.001590819 81 1 -0.002012837 -0.001290133 -0.000798267 82 6 -0.002464549 0.001729352 0.000763192 83 8 0.002501973 0.000181653 0.000428045 84 8 -0.000363276 -0.001027024 -0.000873856 85 6 -0.000965539 -0.000120181 -0.000245406 86 1 0.000098058 0.000060583 -0.000019453 87 1 -0.000161271 0.000373413 0.000404693 88 1 0.000039586 -0.000046719 0.000051810 89 6 -0.000189379 -0.002839013 -0.000126980 90 1 0.000108867 -0.000676622 -0.001167793 91 1 -0.000109228 -0.000004743 0.000164750 92 1 -0.000410727 0.000214972 -0.000024396 93 19 -0.002310953 -0.000564946 -0.002505458 ------------------------------------------------------------------- Cartesian Forces: Max 0.009381582 RMS 0.001910106 Leave Link 716 at Thu Oct 23 06:01:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010257586 RMS 0.001675536 Search for a local minimum. Step number 12 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16755D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00296 0.00299 0.00307 0.00427 Eigenvalues --- 0.00507 0.00533 0.00583 0.00666 0.00744 Eigenvalues --- 0.00785 0.00852 0.00870 0.00926 0.01064 Eigenvalues --- 0.01243 0.01259 0.01278 0.01319 0.01391 Eigenvalues --- 0.01488 0.01493 0.01500 0.01516 0.01519 Eigenvalues --- 0.01547 0.01552 0.01570 0.01579 0.01595 Eigenvalues --- 0.01607 0.01649 0.01665 0.01687 0.01709 Eigenvalues --- 0.01724 0.01818 0.01901 0.01952 0.02079 Eigenvalues --- 0.02110 0.02233 0.02334 0.02439 0.02756 Eigenvalues --- 0.02859 0.02973 0.03111 0.03231 0.03376 Eigenvalues --- 0.03597 0.03862 0.04245 0.04277 0.04318 Eigenvalues --- 0.04410 0.04426 0.04527 0.04664 0.04710 Eigenvalues --- 0.04797 0.04807 0.04841 0.04922 0.04938 Eigenvalues --- 0.04994 0.05097 0.05208 0.05288 0.05332 Eigenvalues --- 0.05422 0.05460 0.05551 0.05606 0.05678 Eigenvalues --- 0.06161 0.06220 0.06300 0.06456 0.06562 Eigenvalues --- 0.06617 0.06630 0.06807 0.06837 0.06882 Eigenvalues --- 0.06954 0.07082 0.07115 0.07219 0.07393 Eigenvalues --- 0.07585 0.07731 0.07992 0.08256 0.08350 Eigenvalues --- 0.09080 0.09182 0.09860 0.10030 0.10087 Eigenvalues --- 0.10173 0.10177 0.10348 0.10357 0.10415 Eigenvalues --- 0.10576 0.10755 0.10771 0.10838 0.10844 Eigenvalues --- 0.11052 0.11394 0.12049 0.12618 0.13038 Eigenvalues --- 0.13849 0.14774 0.15215 0.15273 0.15426 Eigenvalues --- 0.15740 0.15916 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16022 Eigenvalues --- 0.16075 0.16245 0.16321 0.16870 0.17199 Eigenvalues --- 0.17522 0.18015 0.18237 0.18733 0.18983 Eigenvalues --- 0.19230 0.19489 0.19615 0.19898 0.20108 Eigenvalues --- 0.20230 0.20288 0.20563 0.21708 0.22109 Eigenvalues --- 0.23231 0.23613 0.24143 0.24194 0.24410 Eigenvalues --- 0.24669 0.24792 0.24936 0.24954 0.24988 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25120 0.25297 0.25376 0.25810 0.25950 Eigenvalues --- 0.26118 0.26393 0.26517 0.26677 0.26759 Eigenvalues --- 0.26794 0.26801 0.28178 0.28700 0.28939 Eigenvalues --- 0.29483 0.30653 0.31113 0.31177 0.31435 Eigenvalues --- 0.31478 0.31511 0.31567 0.31604 0.31618 Eigenvalues --- 0.31676 0.31707 0.31748 0.31789 0.31838 Eigenvalues --- 0.31953 0.32002 0.32031 0.32080 0.32123 Eigenvalues --- 0.32876 0.33220 0.33401 0.33568 0.34031 Eigenvalues --- 0.34116 0.34147 0.34180 0.34193 0.34223 Eigenvalues --- 0.34239 0.34367 0.34380 0.34455 0.34782 Eigenvalues --- 0.38003 0.39304 0.39584 0.40415 0.40761 Eigenvalues --- 0.40961 0.41311 0.41493 0.41657 0.42108 Eigenvalues --- 0.42356 0.43049 0.43355 0.43496 0.43817 Eigenvalues --- 0.44045 0.44175 0.44393 0.44469 0.44996 Eigenvalues --- 0.45083 0.45277 0.45519 0.45638 0.45959 Eigenvalues --- 0.47437 0.48019 0.48937 0.50409 0.51239 Eigenvalues --- 0.52906 0.54959 0.55431 0.56559 0.56993 Eigenvalues --- 0.57529 0.57612 0.57649 0.57900 0.58010 Eigenvalues --- 0.58224 0.64813 0.96909 0.97459 0.98752 Eigenvalues --- 1.01214 1.32373 5.45617 RFO step: Lambda=-1.14565026D-02 EMin= 2.73166873D-03 Quartic linear search produced a step of 0.01107. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.13643585 RMS(Int)= 0.00266950 Iteration 2 RMS(Cart)= 0.00709069 RMS(Int)= 0.00003930 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00003844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003844 ITry= 1 IFail=0 DXMaxC= 9.62D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53360 -0.00160 0.00002 -0.00012 -0.00006 2.53355 R2 2.58343 0.00091 -0.00005 -0.00026 -0.00031 2.58312 R3 2.86086 0.00051 0.00006 0.00318 0.00324 2.86410 R4 2.90794 -0.00008 0.00002 0.00323 0.00322 2.91116 R5 2.06732 0.00086 0.00005 0.00934 0.00939 2.07671 R6 2.70008 0.00827 -0.00006 0.00648 0.00637 2.70644 R7 2.63696 0.00571 -0.00008 0.00403 0.00395 2.64092 R8 2.91458 0.00281 0.00003 0.00879 0.00881 2.92338 R9 2.06679 0.00063 0.00001 0.00488 0.00489 2.07168 R10 2.67395 -0.00024 -0.00001 -0.00307 -0.00308 2.67087 R11 2.84361 0.00000 0.00002 0.00061 0.00068 2.84429 R12 2.07192 0.00065 0.00001 0.00454 0.00455 2.07648 R13 2.70181 -0.00077 0.00000 -0.00349 -0.00349 2.69832 R14 2.04564 -0.00016 0.00000 0.00172 0.00172 2.04736 R15 2.70433 0.00411 -0.00005 0.00170 0.00165 2.70598 R16 1.83323 0.00022 0.00000 -0.00235 -0.00235 1.83088 R17 1.83585 -0.00047 0.00000 -0.00334 -0.00334 1.83251 R18 2.52748 0.00366 -0.00011 -0.00015 -0.00026 2.52722 R19 2.28609 0.01026 0.00002 0.00742 0.00744 2.29353 R20 2.71936 0.00153 0.00001 -0.00103 -0.00102 2.71834 R21 2.07241 -0.00160 -0.00001 -0.00319 -0.00320 2.06921 R22 2.05871 0.00001 0.00000 0.00116 0.00117 2.05988 R23 2.05867 0.00024 0.00000 0.00077 0.00076 2.05943 R24 2.89577 0.00264 0.00002 0.01283 0.01285 2.90862 R25 2.06868 0.00112 0.00002 0.00656 0.00658 2.07526 R26 2.70565 -0.00048 0.00000 0.00011 0.00011 2.70575 R27 2.89974 -0.00144 0.00012 0.00839 0.00851 2.90824 R28 2.89034 -0.00113 0.00000 0.00107 0.00109 2.89142 R29 2.06924 -0.00012 0.00004 0.00785 0.00789 2.07713 R30 2.68231 0.00048 0.00005 0.00326 0.00332 2.68563 R31 2.63270 0.00161 0.00000 0.00216 0.00216 2.63485 R32 2.95364 0.00300 0.00000 0.00603 0.00604 2.95967 R33 2.07480 0.00125 0.00000 0.00461 0.00461 2.07941 R34 2.66576 0.00066 -0.00001 -0.00099 -0.00100 2.66476 R35 2.93106 0.00294 -0.00010 -0.00059 -0.00071 2.93035 R36 2.06493 0.00105 0.00002 0.00622 0.00623 2.07116 R37 2.68366 -0.00067 -0.00002 -0.00504 -0.00506 2.67860 R38 2.06609 0.00108 0.00002 0.00611 0.00612 2.07221 R39 2.71212 0.00130 0.00001 0.00238 0.00239 2.71451 R40 1.84658 0.00041 0.00000 -0.00195 -0.00195 1.84463 R41 1.83377 -0.00086 0.00001 -0.00168 -0.00167 1.83210 R42 2.57742 -0.00187 -0.00006 -0.00594 -0.00601 2.57141 R43 2.27377 0.00267 -0.00003 -0.00030 -0.00033 2.27344 R44 2.74449 -0.00302 0.00003 -0.00582 -0.00579 2.73870 R45 2.92176 -0.00235 0.00003 -0.00194 -0.00192 2.91985 R46 2.07901 0.00053 -0.00001 0.00287 0.00286 2.08187 R47 2.70358 0.00135 0.00005 0.00046 0.00054 2.70412 R48 2.91037 -0.00078 0.00009 0.00260 0.00270 2.91307 R49 2.91457 0.00046 0.00002 0.00849 0.00848 2.92305 R50 2.05105 0.00203 0.00004 0.01134 0.01138 2.06242 R51 2.71545 0.00475 0.00001 0.00319 0.00322 2.71867 R52 2.63434 0.00575 -0.00004 0.00389 0.00385 2.63819 R53 2.95012 0.00016 0.00000 0.00385 0.00384 2.95396 R54 2.08067 0.00039 0.00001 0.00381 0.00382 2.08449 R55 2.66572 0.00167 0.00001 0.00195 0.00196 2.66767 R56 2.90024 -0.00103 0.00005 0.00457 0.00463 2.90486 R57 2.07296 0.00063 0.00001 0.00508 0.00509 2.07805 R58 2.70026 -0.00086 -0.00002 -0.00450 -0.00452 2.69574 R59 2.06071 0.00029 0.00001 0.00425 0.00426 2.06497 R60 2.69636 0.00144 0.00000 -0.00208 -0.00209 2.69427 R61 1.84439 -0.00053 0.00001 -0.00300 -0.00300 1.84140 R62 1.83517 -0.00052 0.00000 -0.00282 -0.00282 1.83235 R63 2.54394 0.00475 -0.00007 0.00237 0.00230 2.54623 R64 2.27498 0.00667 0.00000 0.00570 0.00571 2.28069 R65 6.20141 -0.00118 0.00010 -0.00409 -0.00399 6.19742 R66 2.73091 0.00044 0.00004 -0.00041 -0.00036 2.73055 R67 2.06541 0.00024 0.00000 0.00084 0.00084 2.06625 R68 2.05999 -0.00001 -0.00001 -0.00026 -0.00027 2.05972 R69 2.05702 0.00080 -0.00001 0.00229 0.00228 2.05930 R70 2.90298 -0.00036 0.00002 0.00460 0.00462 2.90761 R71 2.07744 0.00045 0.00000 0.00347 0.00347 2.08090 R72 2.69987 0.00058 0.00000 0.00053 0.00053 2.70040 R73 2.90889 -0.00178 0.00004 -0.00023 -0.00020 2.90869 R74 2.90687 0.00010 0.00000 0.00337 0.00336 2.91023 R75 2.06650 0.00098 0.00000 0.00475 0.00476 2.07125 R76 2.67702 0.00065 -0.00005 -0.00416 -0.00420 2.67282 R77 2.66411 0.00085 0.00002 0.00116 0.00118 2.66529 R78 2.90320 -0.00118 0.00004 0.00478 0.00484 2.90803 R79 2.06345 0.00008 0.00001 0.00521 0.00522 2.06866 R80 2.67990 -0.00024 -0.00001 -0.00406 -0.00407 2.67583 R81 2.91019 -0.00126 -0.00001 0.00023 0.00021 2.91041 R82 2.07150 0.00101 0.00001 0.00537 0.00537 2.07688 R83 2.72144 -0.00444 0.00005 -0.00402 -0.00397 2.71747 R84 2.07263 0.00052 0.00000 0.00379 0.00380 2.07642 R85 1.83590 -0.00079 0.00000 -0.00341 -0.00340 1.83250 R86 1.83898 0.00026 0.00001 -0.00223 -0.00223 1.83676 R87 1.84510 0.00034 0.00001 -0.00234 -0.00233 1.84277 R88 2.51437 0.00169 -0.00003 0.00283 0.00280 2.51717 R89 2.29477 0.00138 0.00001 0.00155 0.00156 2.29633 R90 2.73369 -0.00098 0.00005 -0.00093 -0.00087 2.73281 R91 2.06396 0.00004 0.00000 0.00007 0.00006 2.06402 R92 2.05726 0.00020 -0.00001 0.00026 0.00025 2.05752 R93 2.06406 0.00005 -0.00001 0.00003 0.00003 2.06408 R94 2.06628 -0.00123 -0.00001 -0.00196 -0.00197 2.06432 R95 2.06500 -0.00018 0.00000 -0.00008 -0.00008 2.06492 R96 2.06149 0.00043 0.00001 0.00240 0.00242 2.06391 A1 2.16725 -0.00135 -0.00003 -0.00336 -0.00349 2.16377 A2 2.25217 -0.00135 0.00013 0.00220 0.00238 2.25454 A3 1.85905 0.00274 -0.00011 0.00103 0.00096 1.86001 A4 1.90157 0.00045 -0.00005 -0.00415 -0.00418 1.89739 A5 1.99641 -0.00294 -0.00006 -0.00894 -0.00918 1.98723 A6 2.00803 -0.00301 0.00016 0.00704 0.00724 2.01528 A7 1.86757 0.00014 0.00003 0.00134 0.00133 1.86890 A8 1.96830 0.00016 0.00001 -0.00487 -0.00487 1.96343 A9 1.71304 0.00562 -0.00010 0.01006 0.01009 1.72313 A10 1.91851 -0.00014 -0.00007 -0.00744 -0.00760 1.91091 A11 1.87449 -0.00010 -0.00001 0.00261 0.00262 1.87710 A12 1.96564 -0.00013 0.00002 0.00229 0.00234 1.96798 A13 1.87430 0.00024 0.00002 0.00726 0.00736 1.88166 A14 1.97278 0.00035 -0.00003 -0.00282 -0.00288 1.96991 A15 1.85195 -0.00022 0.00007 -0.00093 -0.00088 1.85107 A16 1.92168 0.00170 -0.00001 0.00226 0.00214 1.92382 A17 1.86538 0.00017 -0.00001 0.00545 0.00547 1.87085 A18 1.92761 -0.00008 0.00001 0.00090 0.00094 1.92856 A19 1.91251 -0.00080 0.00000 -0.00199 -0.00200 1.91051 A20 1.88928 -0.00113 0.00001 -0.00494 -0.00489 1.88439 A21 1.94758 0.00019 0.00000 -0.00152 -0.00155 1.94602 A22 2.09079 0.00087 -0.00001 0.00189 0.00186 2.09264 A23 2.10426 0.00033 -0.00002 0.00149 0.00148 2.10574 A24 2.08756 -0.00119 0.00002 -0.00346 -0.00342 2.08414 A25 2.10298 0.00214 0.00006 0.00564 0.00543 2.10841 A26 2.17652 0.00273 0.00034 0.01321 0.01355 2.19007 A27 1.89214 0.00080 -0.00009 -0.00535 -0.00544 1.88671 A28 1.89313 -0.00001 -0.00004 -0.00530 -0.00533 1.88780 A29 2.11153 0.00229 0.00002 0.01055 0.01053 2.12206 A30 2.09433 -0.00109 -0.00010 -0.00122 -0.00135 2.09297 A31 2.07260 -0.00113 0.00007 -0.00781 -0.00778 2.06482 A32 2.17298 0.00369 0.00001 0.00307 0.00309 2.17607 A33 1.93760 0.00029 -0.00002 0.00067 0.00064 1.93824 A34 1.95450 -0.00042 -0.00004 -0.00461 -0.00466 1.94984 A35 1.82395 0.00044 0.00000 -0.00178 -0.00179 1.82216 A36 1.91918 0.00019 0.00003 0.00262 0.00264 1.92183 A37 1.91454 0.00007 0.00003 0.00351 0.00354 1.91808 A38 1.91174 -0.00058 0.00001 -0.00048 -0.00048 1.91126 A39 1.87635 0.00130 0.00004 0.00625 0.00627 1.88262 A40 1.91746 0.00162 -0.00016 0.00104 0.00085 1.91831 A41 2.03230 -0.00367 0.00002 -0.00673 -0.00671 2.02559 A42 1.92267 -0.00176 0.00015 0.00049 0.00064 1.92330 A43 1.83684 0.00062 -0.00012 -0.00803 -0.00814 1.82869 A44 1.87573 0.00174 0.00008 0.00677 0.00689 1.88262 A45 1.82160 0.00171 -0.00011 0.00180 0.00169 1.82329 A46 1.98402 -0.00271 0.00001 -0.00271 -0.00271 1.98130 A47 2.09311 -0.00292 0.00017 0.00371 0.00389 2.09700 A48 1.91436 0.00001 0.00001 0.00144 0.00146 1.91581 A49 1.77833 -0.00043 -0.00005 -0.00518 -0.00524 1.77309 A50 1.85632 0.00456 -0.00005 0.00069 0.00064 1.85697 A51 1.87271 0.00125 -0.00006 0.00344 0.00335 1.87607 A52 1.87645 -0.00059 -0.00007 -0.00699 -0.00706 1.86939 A53 1.98878 -0.00121 0.00011 0.00125 0.00136 1.99013 A54 1.87348 0.00043 -0.00007 0.00406 0.00401 1.87749 A55 1.91269 0.00004 0.00006 0.00070 0.00076 1.91345 A56 1.93523 0.00019 0.00001 -0.00216 -0.00216 1.93307 A57 1.96928 0.00133 0.00000 0.00744 0.00738 1.97666 A58 1.85241 -0.00080 -0.00001 -0.00170 -0.00171 1.85070 A59 1.97247 0.00030 0.00004 0.00411 0.00418 1.97665 A60 1.84825 0.00016 -0.00001 0.00201 0.00200 1.85026 A61 1.96332 -0.00102 -0.00010 -0.01147 -0.01155 1.95177 A62 1.84518 -0.00007 0.00010 -0.00047 -0.00038 1.84480 A63 1.80582 0.00189 -0.00009 0.01252 0.01244 1.81827 A64 1.99457 0.00278 -0.00018 -0.01036 -0.01056 1.98401 A65 1.93526 -0.00259 0.00022 0.00378 0.00389 1.93915 A66 1.87054 -0.00439 0.00008 -0.00110 -0.00102 1.86952 A67 1.93417 0.00141 0.00003 0.00250 0.00250 1.93667 A68 1.91944 0.00090 -0.00006 -0.00612 -0.00617 1.91327 A69 2.03104 0.00204 0.00005 0.01032 0.01031 2.04136 A70 2.21215 0.00537 0.00003 0.00167 0.00170 2.21385 A71 1.84228 0.00234 -0.00006 0.00208 0.00202 1.84431 A72 1.89204 0.00066 -0.00004 -0.00150 -0.00154 1.89050 A73 1.98156 0.00188 0.00019 0.02435 0.02434 2.00590 A74 2.14767 -0.00158 0.00003 0.00177 0.00161 2.14928 A75 2.15285 -0.00025 -0.00022 -0.02451 -0.02493 2.12792 A76 1.99053 -0.00379 -0.00021 -0.01932 -0.01953 1.97100 A77 1.88548 0.00241 -0.00018 -0.00165 -0.00183 1.88364 A78 1.90224 -0.00237 0.00007 -0.00272 -0.00291 1.89933 A79 1.98082 0.00229 0.00011 0.02168 0.02181 2.00263 A80 1.93195 -0.00114 0.00000 -0.01362 -0.01361 1.91834 A81 1.89451 -0.00373 -0.00002 -0.00945 -0.00949 1.88502 A82 1.86929 0.00244 0.00003 0.00504 0.00498 1.87427 A83 1.91451 -0.00207 0.00000 -0.00335 -0.00334 1.91117 A84 1.97023 -0.00028 -0.00005 -0.00124 -0.00132 1.96891 A85 1.94056 -0.00051 -0.00008 0.00196 0.00188 1.94244 A86 1.90067 0.00120 0.00001 0.00024 0.00024 1.90091 A87 1.91902 0.00120 0.00000 0.00580 0.00580 1.92481 A88 1.81643 0.00069 0.00012 -0.00311 -0.00295 1.81348 A89 1.96856 -0.00148 0.00007 -0.00085 -0.00082 1.96774 A90 1.85777 -0.00084 0.00000 0.00193 0.00194 1.85970 A91 1.92845 0.00223 -0.00005 0.00338 0.00332 1.93177 A92 1.87982 0.00111 0.00004 0.00832 0.00837 1.88819 A93 1.88124 -0.00035 -0.00006 -0.00717 -0.00724 1.87400 A94 1.94851 -0.00073 0.00000 -0.00548 -0.00546 1.94305 A95 1.93437 0.00086 0.00001 -0.00473 -0.00476 1.92961 A96 1.85364 0.00098 -0.00012 0.00053 0.00038 1.85402 A97 1.98862 -0.00209 0.00003 -0.00532 -0.00523 1.98339 A98 1.90210 -0.00176 0.00003 0.00015 0.00018 1.90228 A99 1.85985 0.00153 0.00007 0.00917 0.00923 1.86908 A100 1.92474 0.00040 -0.00001 0.00018 0.00015 1.92489 A101 1.86469 -0.00274 0.00001 -0.00476 -0.00484 1.85985 A102 1.87154 -0.00069 0.00011 -0.00311 -0.00302 1.86852 A103 1.95594 0.00252 -0.00014 0.00010 -0.00005 1.95589 A104 1.83699 0.00205 -0.00009 -0.01102 -0.01119 1.82580 A105 1.94929 0.00061 0.00009 0.01510 0.01526 1.96455 A106 1.97744 -0.00190 0.00002 0.00214 0.00219 1.97963 A107 2.03736 0.00058 -0.00001 -0.00911 -0.00918 2.02819 A108 2.04242 0.00108 -0.00006 -0.02030 -0.02036 2.02206 A109 1.84600 0.00152 -0.00001 0.00559 0.00558 1.85158 A110 1.89833 -0.00028 0.00000 -0.00354 -0.00354 1.89479 A111 2.07653 -0.00682 -0.00003 -0.00783 -0.00787 2.06867 A112 2.13847 0.00230 -0.00006 0.00525 0.00518 2.14366 A113 1.51311 0.00295 -0.00015 -0.00174 -0.00185 1.51126 A114 2.06780 0.00455 0.00009 0.00277 0.00285 2.07064 A115 1.57919 0.00134 0.00013 0.01138 0.01153 1.59073 A116 1.59514 -0.00373 0.00009 -0.00321 -0.00313 1.59201 A117 2.17397 -0.00557 0.00002 -0.01289 -0.01287 2.16110 A118 1.93953 0.00003 -0.00004 -0.00100 -0.00105 1.93849 A119 1.82377 0.00120 -0.00001 0.00026 0.00025 1.82402 A120 1.94085 -0.00042 -0.00002 -0.00351 -0.00353 1.93732 A121 1.91186 -0.00041 0.00000 -0.00023 -0.00023 1.91163 A122 1.91191 0.00002 0.00002 0.00195 0.00197 1.91388 A123 1.93455 -0.00039 0.00006 0.00248 0.00253 1.93708 A124 1.90095 -0.00005 0.00001 -0.00168 -0.00168 1.89928 A125 1.94459 0.00029 0.00004 0.00380 0.00380 1.94839 A126 1.95695 -0.00041 -0.00001 0.00114 0.00115 1.95810 A127 1.91617 -0.00049 -0.00002 -0.00282 -0.00283 1.91335 A128 1.87358 0.00029 0.00000 0.00078 0.00077 1.87435 A129 1.87004 0.00037 -0.00001 -0.00140 -0.00140 1.86864 A130 1.93158 -0.00007 -0.00001 0.00147 0.00148 1.93306 A131 1.95536 0.00039 -0.00002 0.00040 0.00032 1.95568 A132 1.84528 -0.00001 0.00001 0.00480 0.00482 1.85010 A133 1.81620 0.00019 0.00007 0.00347 0.00354 1.81974 A134 1.94686 0.00008 -0.00005 -0.00107 -0.00113 1.94573 A135 1.97115 -0.00058 -0.00001 -0.00921 -0.00919 1.96196 A136 1.90486 -0.00094 -0.00001 -0.00473 -0.00477 1.90009 A137 1.89532 -0.00058 0.00000 -0.00286 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3.13389 D201 3.07922 0.00012 -0.00003 -0.00176 -0.00180 3.07742 D202 -0.09591 0.00005 -0.00001 -0.00343 -0.00345 -0.09936 D203 -1.11689 0.00000 -0.00004 -0.00264 -0.00268 -1.11957 D204 1.99116 -0.00008 -0.00001 -0.00432 -0.00434 1.98683 D205 0.94043 -0.00023 -0.00006 -0.00626 -0.00631 0.93413 D206 -2.23470 -0.00031 -0.00004 -0.00793 -0.00796 -2.24266 D207 2.95704 0.00059 0.00020 0.01992 0.02012 2.97716 D208 0.90383 0.00054 0.00028 0.02042 0.02069 0.92453 D209 -1.12582 -0.00008 0.00018 0.01627 0.01645 -1.10937 D210 0.93862 0.00016 0.00013 0.01445 0.01459 0.95321 D211 -1.11458 0.00011 0.00020 0.01494 0.01516 -1.09942 D212 3.13895 -0.00051 0.00011 0.01079 0.01091 -3.13332 D213 -1.21546 0.00065 0.00015 0.02238 0.02254 -1.19293 D214 3.01452 0.00059 0.00022 0.02287 0.02310 3.03763 D215 0.98487 -0.00002 0.00013 0.01872 0.01886 1.00373 D216 -0.92638 -0.00056 -0.00019 -0.01896 -0.01914 -0.94552 D217 -3.01380 -0.00079 -0.00022 -0.02304 -0.02324 -3.03704 D218 1.15512 -0.00070 -0.00021 -0.01892 -0.01912 1.13600 D219 -2.94240 -0.00008 -0.00006 -0.00747 -0.00757 -2.94996 D220 -0.84166 -0.00013 -0.00010 -0.00329 -0.00340 -0.84506 D221 1.19672 -0.00021 -0.00004 -0.00566 -0.00566 1.19106 D222 -1.02878 -0.00017 0.00006 0.00461 0.00472 -1.02406 D223 0.98616 0.00091 -0.00001 0.01005 0.01007 0.99623 D224 3.07754 0.00172 0.00003 0.02025 0.02032 3.09786 D225 1.02974 -0.00095 0.00002 0.00036 0.00040 1.03014 D226 3.04468 0.00013 -0.00005 0.00580 0.00575 3.05043 D227 -1.14712 0.00094 -0.00001 0.01600 0.01600 -1.13112 D228 3.06975 -0.00087 0.00012 0.00779 0.00793 3.07767 D229 -1.19850 0.00022 0.00005 0.01322 0.01328 -1.18522 D230 0.89289 0.00103 0.00010 0.02342 0.02352 0.91641 D231 -0.97116 0.00138 0.00037 0.03943 0.03980 -0.93136 D232 1.18895 0.00071 0.00033 0.03326 0.03358 1.22253 D233 -3.03047 0.00121 0.00034 0.03980 0.04014 -2.99034 D234 -0.96024 -0.00033 -0.00022 -0.02778 -0.02799 -0.98822 D235 1.06487 0.00027 -0.00016 -0.01580 -0.01596 1.04891 D236 -3.13982 0.00041 -0.00017 -0.01006 -0.01024 3.13312 D237 -3.00665 -0.00076 -0.00017 -0.03037 -0.03052 -3.03717 D238 -0.98154 -0.00016 -0.00012 -0.01838 -0.01849 -1.00003 D239 1.09696 -0.00001 -0.00013 -0.01265 -0.01278 1.08418 D240 1.20691 -0.00032 -0.00018 -0.03464 -0.03480 1.17211 D241 -3.05116 0.00028 -0.00013 -0.02265 -0.02277 -3.07394 D242 -0.97267 0.00042 -0.00014 -0.01692 -0.01706 -0.98973 D243 -1.53501 -0.00047 -0.00016 -0.01384 -0.01400 -1.54901 D244 2.61647 -0.00082 -0.00021 -0.00884 -0.00908 2.60740 D245 0.56583 -0.00027 -0.00016 -0.00944 -0.00957 0.55626 D246 -3.14045 -0.00009 0.00000 -0.00216 -0.00216 3.14058 D247 0.03469 -0.00001 -0.00002 -0.00061 -0.00063 0.03406 D248 1.04180 0.00025 0.00000 0.00325 0.00325 1.04505 D249 3.12899 0.00004 0.00001 0.00113 0.00114 3.13013 D250 -1.06438 -0.00017 0.00001 -0.00109 -0.00107 -1.06545 Item Value Threshold Converged? Maximum Force 0.010258 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.961735 0.001800 NO RMS Displacement 0.138582 0.001200 NO Predicted change in Energy=-6.077188D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:01:38 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309420 0.128247 2.676285 2 6 0 -3.788954 -1.179243 0.679989 3 6 0 -5.261522 -0.781409 0.895570 4 6 0 -5.581693 -0.788297 2.409047 5 6 0 -4.553650 0.012640 3.162075 6 1 0 -5.884100 -1.546793 0.417626 7 1 0 -6.570216 -0.325027 2.534011 8 1 0 -4.819473 0.460470 4.112115 9 1 0 -3.680756 -2.253880 0.882812 10 8 0 -2.871834 -0.494287 1.540739 11 8 0 -3.240687 -0.809588 -0.551191 12 8 0 -5.594937 0.440926 0.269207 13 1 0 -4.950224 1.107998 0.548589 14 8 0 -5.560661 -2.122039 2.918513 15 1 0 -6.432399 -2.518075 2.764915 16 6 0 -2.101419 0.807665 3.289653 17 8 0 -2.180587 2.033385 3.818657 18 8 0 -1.011374 0.277833 3.225545 19 6 0 -3.397742 2.786989 3.959539 20 1 0 -3.871613 2.954329 2.986697 21 1 0 -4.097567 2.299686 4.638487 22 1 0 -3.079786 3.738254 4.385770 23 6 0 -3.068956 -0.277054 -2.828509 24 6 0 -1.033969 -1.348538 -2.037449 25 6 0 -1.601756 -2.691482 -2.501401 26 6 0 -3.138986 -2.681378 -2.201767 27 6 0 -3.681270 -1.276699 -1.831094 28 1 0 -3.318563 -0.617083 -3.842450 29 1 0 -1.145747 -3.470498 -1.872102 30 1 0 -3.632297 -2.957812 -3.140635 31 1 0 -4.775884 -1.275503 -1.896484 32 1 0 -1.229200 -1.326757 -0.955976 33 8 0 -1.648007 -0.227876 -2.659391 34 8 0 0.340441 -1.117500 -2.078719 35 8 0 -1.387250 -2.964123 -3.868196 36 1 0 -0.449665 -3.225828 -3.940875 37 8 0 -3.531726 -3.663747 -1.258430 38 1 0 -2.982103 -3.562403 -0.466226 39 6 0 -3.603330 1.164306 -2.755205 40 8 0 -3.090701 1.915270 -1.742851 41 8 0 -4.402336 1.610131 -3.536335 42 6 0 1.956077 0.345415 -3.061407 43 6 0 2.709977 -0.779409 -1.036063 44 6 0 3.195860 -1.863346 -2.026836 45 6 0 2.210780 -2.074896 -3.221976 46 6 0 1.152584 -0.960357 -3.253084 47 1 0 2.850242 0.290534 -3.702616 48 1 0 3.253818 -2.806306 -1.457429 49 1 0 2.819404 -2.016137 -4.135962 50 1 0 0.554788 -0.954319 -4.167782 51 1 0 1.848121 -1.153438 -0.480695 52 8 0 2.346400 0.450069 -1.688695 53 8 0 3.726948 -0.404237 -0.156277 54 8 0 4.450630 -1.514510 -2.571521 55 1 0 5.056114 -1.417298 -1.814260 56 8 0 1.510419 -3.316696 -3.173060 57 1 0 2.136720 -4.032032 -3.363438 58 6 0 1.189616 1.633404 -3.421872 59 8 0 1.679355 2.814179 -2.995919 60 8 0 0.158512 1.627235 -4.049058 61 6 0 3.048047 3.013445 -2.577789 62 1 0 3.740758 2.475383 -3.230626 63 1 0 3.211017 4.086389 -2.678958 64 1 0 3.192005 2.692351 -1.546434 65 6 0 4.852053 -0.485496 1.930053 66 6 0 4.319968 1.813527 2.373785 67 6 0 2.931663 1.656390 1.726014 68 6 0 2.469350 0.197543 1.887666 69 6 0 3.508922 -0.719718 1.216925 70 1 0 4.752145 -0.788132 2.984092 71 1 0 3.022451 1.871454 0.656505 72 1 0 2.463532 -0.062583 2.955460 73 1 0 3.216876 -1.774021 1.319426 74 1 0 4.752256 2.791659 2.133506 75 8 0 5.254008 0.884001 1.859920 76 8 0 4.120509 1.663911 3.761981 77 1 0 4.930893 1.925696 4.225763 78 8 0 2.004412 2.596697 2.236946 79 1 0 2.020333 2.507419 3.204676 80 8 0 1.149843 -0.007030 1.353842 81 1 0 0.504387 0.176744 2.061325 82 6 0 5.989402 -1.322030 1.317003 83 8 0 7.151043 -1.037864 1.903639 84 8 0 5.844406 -2.156040 0.445208 85 6 0 8.305047 -1.761100 1.417296 86 1 0 8.453486 -1.560672 0.353920 87 1 0 9.140915 -1.384466 2.004610 88 1 0 8.169686 -2.833979 1.571090 89 6 0 -3.551090 3.289189 -1.769945 90 1 0 -3.149036 3.745517 -0.862514 91 1 0 -3.167879 3.795991 -2.658940 92 1 0 -4.642628 3.326093 -1.774715 93 19 0 -0.439334 1.218612 -0.605883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713055 0.0395319 0.0329995 Leave Link 202 at Thu Oct 23 06:01:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9324.9915068426 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:01:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.79D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 836 836 837 844 845 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:01:41 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:01:41 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.001380 0.017919 -0.042549 Rot= 0.999998 0.001822 0.000210 -0.000005 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.80622443167 Leave Link 401 at Thu Oct 23 06:02:01 2014, MaxMem= 1048576000 cpu: 157.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.96667756633 DIIS: error= 3.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.96667756633 IErMin= 1 ErrMin= 3.71D-03 ErrMax= 3.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-02 BMatP= 3.43D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 GapD= 0.903 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.65D-04 MaxDP=2.77D-02 OVMax= 3.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-04 CP: 9.99D-01 E= -3496.03023995697 Delta-E= -0.063562390646 Rises=F Damp=F DIIS: error= 8.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03023995697 IErMin= 2 ErrMin= 8.79D-04 ErrMax= 8.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 3.43D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.79D-03 Coeff-Com: -0.266D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.103D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.45D-05 MaxDP=9.42D-03 DE=-6.36D-02 OVMax= 1.17D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.37D-05 CP: 9.99D-01 1.03D+00 E= -3496.02932387900 Delta-E= 0.000916077970 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03023995697 IErMin= 2 ErrMin= 8.79D-04 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 Coeff-Com: -0.477D-01 0.660D+00 0.387D+00 Coeff-En: 0.000D+00 0.634D+00 0.366D+00 Coeff: -0.104D-01 0.640D+00 0.371D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.83D-05 MaxDP=6.68D-03 DE= 9.16D-04 OVMax= 1.03D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 9.99D-01 1.06D+00 4.42D-01 E= -3496.03158553195 Delta-E= -0.002261652942 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03158553195 IErMin= 4 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.226D-01 0.251D+00 0.205D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.251D+00 0.205D+00 0.567D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.30D-03 DE=-2.26D-03 OVMax= 3.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 9.99D-01 1.07D+00 4.76D-01 6.84D-01 E= -3496.03165035634 Delta-E= -0.000064824399 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03165035634 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.727D-02 0.650D-01 0.760D-01 0.374D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.199D+00 0.801D+00 Coeff: -0.726D-02 0.649D-01 0.759D-01 0.374D+00 0.492D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=7.34D-04 DE=-6.48D-05 OVMax= 1.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 9.99D-01 1.07D+00 4.80D-01 7.77D-01 6.49D-01 E= -3496.03167050992 Delta-E= -0.000020153579 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03167050992 IErMin= 6 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-03 0.187D-02 0.128D-01 0.113D+00 0.234D+00 0.639D+00 Coeff: -0.940D-03 0.187D-02 0.128D-01 0.113D+00 0.234D+00 0.639D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.26D-04 DE=-2.02D-05 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 9.99D-01 1.07D+00 4.85D-01 7.96D-01 6.87D-01 CP: 7.30D-01 E= -3496.03167141539 Delta-E= -0.000000905467 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03167141539 IErMin= 7 ErrMin= 6.68D-06 ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.791D-02-0.281D-02 0.157D-01 0.677D-01 0.347D+00 Coeff-Com: 0.580D+00 Coeff: 0.414D-03-0.791D-02-0.281D-02 0.157D-01 0.677D-01 0.347D+00 Coeff: 0.580D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=7.10D-05 DE=-9.05D-07 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 9.99D-01 1.07D+00 4.85D-01 7.98D-01 6.99D-01 CP: 8.10D-01 6.55D-01 E= -3496.03167156859 Delta-E= -0.000000153203 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03167156859 IErMin= 8 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.509D-02-0.291D-02-0.549D-03 0.205D-01 0.155D+00 Coeff-Com: 0.353D+00 0.480D+00 Coeff: 0.338D-03-0.509D-02-0.291D-02-0.549D-03 0.205D-01 0.155D+00 Coeff: 0.353D+00 0.480D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=2.66D-05 DE=-1.53D-07 OVMax= 6.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 9.99D-01 1.07D+00 4.84D-01 7.99D-01 7.03D-01 CP: 8.13D-01 7.18D-01 6.44D-01 E= -3496.03167159137 Delta-E= -0.000000022776 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03167159137 IErMin= 9 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.126D-02-0.103D-02-0.303D-02-0.120D-02 0.204D-01 Coeff-Com: 0.866D-01 0.267D+00 0.632D+00 Coeff: 0.104D-03-0.126D-02-0.103D-02-0.303D-02-0.120D-02 0.204D-01 Coeff: 0.866D-01 0.267D+00 0.632D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=8.75D-06 DE=-2.28D-08 OVMax= 2.20D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.30D-08 CP: 9.99D-01 1.07D+00 4.85D-01 7.99D-01 7.03D-01 CP: 8.19D-01 7.34D-01 7.47D-01 7.68D-01 E= -3496.03167159399 Delta-E= -0.000000002619 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03167159399 IErMin=10 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04 0.756D-05-0.163D-03-0.158D-02-0.338D-02-0.970D-02 Coeff-Com: 0.883D-03 0.826D-01 0.349D+00 0.583D+00 Coeff: 0.115D-04 0.756D-05-0.163D-03-0.158D-02-0.338D-02-0.970D-02 Coeff: 0.883D-03 0.826D-01 0.349D+00 0.583D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.72D-06 DE=-2.62D-09 OVMax= 6.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 9.99D-01 1.07D+00 4.85D-01 7.99D-01 7.04D-01 CP: 8.19D-01 7.39D-01 7.59D-01 8.43D-01 7.15D-01 E= -3496.03167159416 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03167159416 IErMin=11 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-05 0.132D-03 0.168D-04-0.522D-03-0.163D-02-0.686D-02 Coeff-Com: -0.781D-02 0.173D-01 0.120D+00 0.306D+00 0.573D+00 Coeff: -0.431D-05 0.132D-03 0.168D-04-0.522D-03-0.163D-02-0.686D-02 Coeff: -0.781D-02 0.173D-01 0.120D+00 0.306D+00 0.573D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=9.03D-07 DE=-1.71D-10 OVMax= 1.55D-06 SCF Done: E(RB3LYP) = -3496.03167159 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0075 KE= 3.470042275043D+03 PE=-2.681992430172D+04 EE= 1.052885884824D+04 Leave Link 502 at Thu Oct 23 06:07:34 2014, MaxMem= 1048576000 cpu: 2661.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:07:35 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:07:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:09:06 2014, MaxMem= 1048576000 cpu: 728.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.29344388D-01 7.84568393D-01 2.44992977D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003940058 -0.003837902 0.002491887 2 6 -0.000749732 -0.005841156 0.003137805 3 6 0.000221482 -0.002125889 -0.001645187 4 6 -0.000469666 -0.000439352 -0.000651553 5 6 0.000059151 0.003087410 -0.000607709 6 1 0.000545412 0.001455795 -0.000682135 7 1 0.000804530 -0.000296025 0.000029885 8 1 -0.000492657 -0.001375860 -0.001293554 9 1 -0.001219638 0.002915138 0.001374348 10 8 -0.000913761 0.004868712 0.000295413 11 8 -0.001467969 0.001963724 -0.003423415 12 8 0.000500353 0.000414372 0.000452662 13 1 0.000779465 0.001618520 -0.000239630 14 8 0.000664722 0.000787405 0.000999642 15 1 -0.000885936 -0.001253991 -0.000249163 16 6 -0.003844185 0.002766283 -0.001646040 17 8 -0.002107456 -0.001866406 0.004542341 18 8 0.004177142 -0.001708325 -0.002369795 19 6 0.000096762 0.002463218 -0.001863294 20 1 -0.000342778 -0.000619849 0.000907486 21 1 0.000709927 0.000929836 0.001247549 22 1 -0.000604780 0.000310647 -0.000327311 23 6 0.000608408 0.002189616 -0.002211575 24 6 0.002066849 -0.002148848 0.003823926 25 6 -0.001198581 0.000450851 0.000684345 26 6 -0.000280400 -0.001003657 -0.004891505 27 6 -0.003134335 0.001535879 -0.000652105 28 1 0.001913452 0.000541761 0.000812041 29 1 0.000419448 0.000530193 -0.000289499 30 1 0.000894886 -0.001170393 0.000943086 31 1 0.001042220 0.000731151 0.000318616 32 1 0.000796983 0.000003839 -0.001842539 33 8 -0.003574965 0.001284878 0.000129966 34 8 -0.001244181 -0.001521982 -0.000930731 35 8 0.001492929 0.001649687 0.000704012 36 1 0.000830299 -0.001101703 -0.001192182 37 8 -0.001028154 0.001738094 0.001659964 38 1 0.001442534 -0.002225581 -0.000652791 39 6 -0.000004507 -0.001333955 0.002466842 40 8 0.003474296 -0.002015421 0.000629603 41 8 -0.004165561 -0.003986101 -0.004193135 42 6 -0.001466172 0.001778033 0.000257684 43 6 -0.001496727 -0.002053190 0.000015454 44 6 -0.001502593 -0.000022743 0.001175810 45 6 -0.002088287 -0.000357463 -0.000707181 46 6 0.002298948 0.000362213 -0.001933557 47 1 -0.000071648 0.000440498 0.000268212 48 1 0.000105403 0.001072611 -0.000415414 49 1 -0.001056013 0.000799429 0.000649022 50 1 0.000541393 -0.000010037 0.001095286 51 1 0.002837863 0.000925321 -0.001638469 52 8 -0.004026310 0.000242999 -0.003158727 53 8 0.002482737 -0.000804068 0.000514148 54 8 0.001293915 -0.000070713 -0.000309596 55 1 0.000619784 0.000180501 0.000419748 56 8 -0.002033125 0.001043115 0.000245379 57 1 0.000355693 -0.000722167 -0.000019468 58 6 0.003612311 -0.002070581 -0.001966730 59 8 0.000612916 0.001337059 0.003302525 60 8 -0.003789172 -0.003339275 -0.000446309 61 6 0.000880406 -0.000020812 -0.000775086 62 1 0.000016420 0.000110100 0.000259170 63 1 0.000672741 0.000090037 0.000149218 64 1 0.000265858 0.000616178 -0.000563268 65 6 0.000961340 -0.001720981 -0.000627347 66 6 0.000539281 -0.000184370 -0.001073404 67 6 0.000871626 -0.000271849 -0.001574007 68 6 -0.003149249 0.000250805 0.000581297 69 6 0.002257492 -0.000242334 0.001742293 70 1 -0.000340967 -0.000003579 -0.000828050 71 1 0.000278984 -0.000440686 0.001865724 72 1 -0.001420667 0.000709179 -0.000757122 73 1 0.000190564 0.000886624 0.001170412 74 1 -0.000495955 -0.000244743 0.000579065 75 8 0.000123302 -0.000219328 -0.002015493 76 8 -0.002471339 0.000130651 0.000877352 77 1 0.000985894 0.000222055 0.000125759 78 8 -0.001887651 -0.001655372 -0.000253534 79 1 0.000584803 0.000963771 0.001650817 80 8 0.003413456 0.002117700 -0.001402635 81 1 0.000562986 -0.001853079 0.003846182 82 6 -0.001464799 -0.000105908 -0.000618661 83 8 0.000784326 0.000771807 0.000693576 84 8 -0.000605799 -0.000056080 0.000161317 85 6 -0.001480991 0.000729810 0.000429368 86 1 0.000138034 -0.000033678 0.000016201 87 1 0.000488924 -0.000314318 -0.000192370 88 1 0.000117204 -0.000048369 -0.000029273 89 6 0.000452175 0.001217204 0.002281948 90 1 -0.000209253 0.000333721 -0.000753435 91 1 -0.000279070 -0.000159167 0.000273853 92 1 0.000821554 -0.000040143 0.000244989 93 19 0.001415385 0.001369000 0.001370750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005841156 RMS 0.001626387 Leave Link 716 at Thu Oct 23 06:09:07 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011655560 RMS 0.001841520 Search for a local minimum. Step number 13 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18415D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -3.43D-03 DEPred=-6.08D-03 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 1.7838D-01 1.3302D+00 Trust test= 5.64D-01 RLast= 4.43D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00296 0.00300 0.00307 0.00368 Eigenvalues --- 0.00530 0.00552 0.00582 0.00719 0.00770 Eigenvalues --- 0.00783 0.00866 0.00898 0.00925 0.01196 Eigenvalues --- 0.01240 0.01264 0.01280 0.01360 0.01420 Eigenvalues --- 0.01492 0.01500 0.01515 0.01516 0.01533 Eigenvalues --- 0.01548 0.01565 0.01571 0.01586 0.01594 Eigenvalues --- 0.01639 0.01665 0.01683 0.01709 0.01716 Eigenvalues --- 0.01770 0.01814 0.01892 0.02076 0.02106 Eigenvalues --- 0.02194 0.02233 0.02334 0.02762 0.02795 Eigenvalues --- 0.02996 0.03112 0.03166 0.03303 0.03554 Eigenvalues --- 0.03847 0.04094 0.04162 0.04286 0.04322 Eigenvalues --- 0.04413 0.04437 0.04598 0.04627 0.04708 Eigenvalues --- 0.04796 0.04804 0.04841 0.04921 0.04935 Eigenvalues --- 0.04988 0.05164 0.05193 0.05283 0.05324 Eigenvalues --- 0.05434 0.05507 0.05576 0.05592 0.05815 Eigenvalues --- 0.06166 0.06185 0.06371 0.06458 0.06531 Eigenvalues --- 0.06612 0.06672 0.06784 0.06816 0.06912 Eigenvalues --- 0.07051 0.07104 0.07228 0.07310 0.07415 Eigenvalues --- 0.07624 0.08057 0.08259 0.08338 0.08507 Eigenvalues --- 0.09117 0.09225 0.09920 0.10017 0.10086 Eigenvalues --- 0.10112 0.10197 0.10334 0.10352 0.10426 Eigenvalues --- 0.10785 0.10824 0.10832 0.10838 0.10886 Eigenvalues --- 0.11340 0.11671 0.12099 0.12518 0.13196 Eigenvalues --- 0.13553 0.14718 0.15058 0.15389 0.15570 Eigenvalues --- 0.15761 0.15898 0.15971 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16021 Eigenvalues --- 0.16148 0.16243 0.16644 0.16926 0.17515 Eigenvalues --- 0.17532 0.18246 0.18446 0.18791 0.18977 Eigenvalues --- 0.19405 0.19595 0.19784 0.19877 0.20085 Eigenvalues --- 0.20199 0.20289 0.20768 0.20875 0.21860 Eigenvalues --- 0.23206 0.23828 0.23975 0.24328 0.24470 Eigenvalues --- 0.24696 0.24793 0.24927 0.24976 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25091 Eigenvalues --- 0.25294 0.25375 0.25697 0.25857 0.26072 Eigenvalues --- 0.26179 0.26457 0.26645 0.26670 0.26752 Eigenvalues --- 0.26792 0.27641 0.28681 0.28728 0.28905 Eigenvalues --- 0.30549 0.30927 0.31146 0.31414 0.31475 Eigenvalues --- 0.31485 0.31561 0.31594 0.31606 0.31647 Eigenvalues --- 0.31681 0.31710 0.31770 0.31832 0.31947 Eigenvalues --- 0.31998 0.32031 0.32081 0.32119 0.32638 Eigenvalues --- 0.33255 0.33403 0.33549 0.33977 0.34110 Eigenvalues --- 0.34148 0.34162 0.34187 0.34223 0.34239 Eigenvalues --- 0.34362 0.34379 0.34460 0.35269 0.37058 Eigenvalues --- 0.38056 0.38820 0.39323 0.39802 0.40707 Eigenvalues --- 0.40922 0.41210 0.41444 0.41981 0.42475 Eigenvalues --- 0.43026 0.43281 0.43470 0.43806 0.44054 Eigenvalues --- 0.44131 0.44202 0.44337 0.44652 0.44886 Eigenvalues --- 0.45097 0.45364 0.45579 0.45785 0.45977 Eigenvalues --- 0.47658 0.48323 0.50765 0.51206 0.51829 Eigenvalues --- 0.53074 0.55082 0.55530 0.56655 0.57030 Eigenvalues --- 0.57545 0.57640 0.57768 0.57903 0.58019 Eigenvalues --- 0.58234 0.65780 0.97331 0.97485 0.98383 Eigenvalues --- 1.00974 1.33885 6.65415 RFO step: Lambda=-1.13076512D-02 EMin= 2.21784104D-03 Quartic linear search produced a step of -0.08736. Iteration 1 RMS(Cart)= 0.23066292 RMS(Int)= 0.00579559 Iteration 2 RMS(Cart)= 0.01452393 RMS(Int)= 0.00011149 Iteration 3 RMS(Cart)= 0.00013037 RMS(Int)= 0.00010183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010183 ITry= 1 IFail=0 DXMaxC= 1.33D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53355 -0.00035 0.00000 -0.00110 -0.00091 2.53264 R2 2.58312 0.00052 0.00003 0.00135 0.00138 2.58450 R3 2.86410 -0.00032 -0.00028 0.00330 0.00301 2.86711 R4 2.91116 -0.00241 -0.00028 -0.00691 -0.00730 2.90386 R5 2.07671 -0.00272 -0.00082 0.00068 -0.00014 2.07657 R6 2.70644 0.00362 -0.00056 0.02289 0.02214 2.72859 R7 2.64092 0.00251 -0.00035 0.01566 0.01531 2.65623 R8 2.92338 0.00007 -0.00077 0.01111 0.01026 2.93364 R9 2.07168 -0.00103 -0.00043 0.00207 0.00164 2.07332 R10 2.67087 0.00136 0.00027 0.00015 0.00042 2.67129 R11 2.84429 0.00003 -0.00006 0.00147 0.00162 2.84591 R12 2.07648 -0.00085 -0.00040 0.00228 0.00188 2.07836 R13 2.69832 0.00070 0.00031 -0.00177 -0.00147 2.69685 R14 2.04736 -0.00158 -0.00015 -0.00265 -0.00280 2.04456 R15 2.70598 0.00160 -0.00014 0.01054 0.01040 2.71637 R16 1.83088 0.00156 0.00021 0.00113 0.00133 1.83221 R17 1.83251 0.00135 0.00029 -0.00055 -0.00026 1.83226 R18 2.52722 0.00302 0.00002 0.01038 0.01041 2.53763 R19 2.29353 0.00462 -0.00065 0.01482 0.01417 2.30770 R20 2.71834 0.00173 0.00009 0.00443 0.00452 2.72286 R21 2.06921 -0.00075 0.00028 -0.00688 -0.00660 2.06261 R22 2.05988 -0.00009 -0.00010 0.00033 0.00023 2.06011 R23 2.05943 -0.00004 -0.00007 0.00088 0.00081 2.06024 R24 2.90862 -0.00320 -0.00112 0.00478 0.00366 2.91228 R25 2.07526 -0.00135 -0.00057 0.00337 0.00279 2.07805 R26 2.70575 -0.00089 -0.00001 -0.00337 -0.00345 2.70230 R27 2.90824 -0.00559 -0.00074 -0.01327 -0.01402 2.89423 R28 2.89142 -0.00202 -0.00010 -0.00641 -0.00640 2.88502 R29 2.07713 -0.00195 -0.00069 0.00108 0.00039 2.07752 R30 2.68563 0.00331 -0.00029 0.00615 0.00583 2.69146 R31 2.63485 -0.00199 -0.00019 0.00127 0.00108 2.63593 R32 2.95967 0.00021 -0.00053 0.00843 0.00794 2.96762 R33 2.07941 -0.00037 -0.00040 0.00502 0.00462 2.08403 R34 2.66476 0.00072 0.00009 0.00147 0.00155 2.66632 R35 2.93035 0.00385 0.00006 0.01627 0.01628 2.94663 R36 2.07116 -0.00091 -0.00054 0.00389 0.00334 2.07451 R37 2.67860 0.00089 0.00044 -0.00212 -0.00168 2.67692 R38 2.07221 -0.00106 -0.00054 0.00362 0.00308 2.07529 R39 2.71451 -0.00204 -0.00021 -0.00019 -0.00040 2.71411 R40 1.84463 0.00118 0.00017 0.00140 0.00158 1.84620 R41 1.83210 0.00005 0.00015 -0.00210 -0.00196 1.83015 R42 2.57141 0.00323 0.00052 -0.00108 -0.00055 2.57086 R43 2.27344 0.00401 0.00003 0.00547 0.00550 2.27894 R44 2.73870 0.00099 0.00051 -0.00605 -0.00554 2.73316 R45 2.91985 -0.00085 0.00017 -0.00998 -0.00985 2.90999 R46 2.08187 -0.00024 -0.00025 0.00252 0.00227 2.08413 R47 2.70412 0.00060 -0.00005 -0.00267 -0.00272 2.70140 R48 2.91307 -0.00373 -0.00024 -0.01395 -0.01418 2.89888 R49 2.92305 -0.00155 -0.00074 0.00337 0.00264 2.92569 R50 2.06242 -0.00339 -0.00099 0.00476 0.00376 2.06619 R51 2.71867 0.00420 -0.00028 0.01007 0.00982 2.72848 R52 2.63819 0.00377 -0.00034 0.01396 0.01362 2.65181 R53 2.95396 0.00075 -0.00034 0.00528 0.00496 2.95892 R54 2.08449 -0.00113 -0.00033 0.00065 0.00032 2.08481 R55 2.66767 0.00169 -0.00017 0.00611 0.00594 2.67361 R56 2.90486 -0.00324 -0.00040 -0.00729 -0.00771 2.89715 R57 2.07805 -0.00108 -0.00045 0.00199 0.00155 2.07960 R58 2.69574 0.00055 0.00039 -0.00277 -0.00238 2.69336 R59 2.06497 -0.00121 -0.00037 0.00052 0.00015 2.06511 R60 2.69427 0.00450 0.00018 0.00466 0.00484 2.69911 R61 1.84140 0.00073 0.00026 -0.00119 -0.00093 1.84047 R62 1.83235 0.00077 0.00025 -0.00106 -0.00082 1.83154 R63 2.54623 0.00352 -0.00020 0.01284 0.01264 2.55887 R64 2.28069 0.00349 -0.00050 0.01048 0.00998 2.29067 R65 6.19742 0.00030 0.00035 0.01128 0.01163 6.20905 R66 2.73055 0.00158 0.00003 0.00267 0.00270 2.73325 R67 2.06625 -0.00020 -0.00007 0.00061 0.00054 2.06679 R68 2.05972 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0.00066 -0.00614 -0.00550 -2.95546 D220 -0.84506 -0.00051 0.00030 -0.00678 -0.00649 -0.85155 D221 1.19106 0.00006 0.00049 -0.00514 -0.00462 1.18645 D222 -1.02406 0.00087 -0.00041 0.01573 0.01533 -1.00873 D223 0.99623 0.00076 -0.00088 0.02739 0.02651 1.02274 D224 3.09786 -0.00053 -0.00178 0.02703 0.02527 3.12313 D225 1.03014 0.00056 -0.00003 0.01075 0.01070 1.04084 D226 3.05043 0.00045 -0.00050 0.02241 0.02188 3.07231 D227 -1.13112 -0.00084 -0.00140 0.02205 0.02064 -1.11048 D228 3.07767 0.00057 -0.00069 0.01985 0.01914 3.09681 D229 -1.18522 0.00046 -0.00116 0.03151 0.03032 -1.15490 D230 0.91641 -0.00084 -0.00206 0.03115 0.02908 0.94549 D231 -0.93136 0.00072 -0.00348 0.05745 0.05404 -0.87733 D232 1.22253 0.00083 -0.00293 0.04703 0.04406 1.26660 D233 -2.99034 0.00050 -0.00351 0.05496 0.05142 -2.93891 D234 -0.98822 0.00169 0.00244 -0.03443 -0.03201 -1.02024 D235 1.04891 0.00013 0.00139 -0.02064 -0.01927 1.02964 D236 3.13312 -0.00035 0.00089 -0.01760 -0.01673 3.11639 D237 -3.03717 0.00119 0.00267 -0.04072 -0.03809 -3.07525 D238 -1.00003 -0.00038 0.00162 -0.02692 -0.02534 -1.02537 D239 1.08418 -0.00085 0.00112 -0.02388 -0.02281 1.06137 D240 1.17211 0.00230 0.00304 -0.04081 -0.03779 1.13432 D241 -3.07394 0.00074 0.00199 -0.02701 -0.02505 -3.09898 D242 -0.98973 0.00026 0.00149 -0.02397 -0.02251 -1.01224 D243 -1.54901 -0.00118 0.00122 -0.03538 -0.03412 -1.58313 D244 2.60740 -0.00230 0.00079 -0.03787 -0.03708 2.57032 D245 0.55626 -0.00156 0.00084 -0.03890 -0.03809 0.51817 D246 3.14058 -0.00006 0.00019 -0.00470 -0.00452 3.13606 D247 0.03406 0.00002 0.00006 0.00112 0.00117 0.03523 D248 1.04505 -0.00005 -0.00028 0.00423 0.00395 1.04900 D249 3.13013 0.00003 -0.00010 0.00217 0.00207 3.13220 D250 -1.06545 0.00013 0.00009 0.00001 0.00010 -1.06535 Item Value Threshold Converged? Maximum Force 0.011656 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 1.326564 0.001800 NO RMS Displacement 0.232502 0.001200 NO Predicted change in Energy=-8.122862D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:09:07 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.549192 0.424230 2.695860 2 6 0 -3.824332 -1.037892 0.748015 3 6 0 -5.328811 -0.751499 0.873832 4 6 0 -5.709703 -0.726404 2.378586 5 6 0 -4.792670 0.194272 3.139774 6 1 0 -5.868603 -1.577648 0.394401 7 1 0 -6.741103 -0.352111 2.454243 8 1 0 -5.145961 0.634083 4.062993 9 1 0 -3.641848 -2.075721 1.059676 10 8 0 -3.020757 -0.184219 1.590854 11 8 0 -3.274023 -0.746981 -0.512258 12 8 0 -5.719474 0.419524 0.185126 13 1 0 -5.131493 1.143129 0.451083 14 8 0 -5.584039 -2.027160 2.952077 15 1 0 -6.403494 -2.515956 2.779817 16 6 0 -2.443414 1.251536 3.324148 17 8 0 -2.675064 2.414876 3.953627 18 8 0 -1.282262 0.896628 3.193551 19 6 0 -3.965806 2.985904 4.243514 20 1 0 -4.573600 3.073418 3.341145 21 1 0 -4.495184 2.409294 5.002282 22 1 0 -3.743077 3.976191 4.641423 23 6 0 -3.054226 -0.351937 -2.810728 24 6 0 -0.958682 -1.277067 -1.961740 25 6 0 -1.463401 -2.653759 -2.386891 26 6 0 -3.002212 -2.719784 -2.080554 27 6 0 -3.639973 -1.330294 -1.774030 28 1 0 -3.257115 -0.739770 -3.819525 29 1 0 -0.952902 -3.387120 -1.740524 30 1 0 -3.476949 -3.076916 -3.003705 31 1 0 -4.732602 -1.396351 -1.862539 32 1 0 -1.123500 -1.231484 -0.875744 33 8 0 -1.644455 -0.213447 -2.615151 34 8 0 0.407074 -1.009746 -2.056217 35 8 0 -1.228771 -2.941928 -3.748030 36 1 0 -0.282585 -3.171174 -3.829540 37 8 0 -3.334057 -3.680800 -1.094155 38 1 0 -2.746597 -3.560634 -0.333637 39 6 0 -3.684717 1.043586 -2.784949 40 8 0 -3.169328 1.885600 -1.848901 41 8 0 -4.588790 1.353217 -3.520564 42 6 0 2.018496 0.408283 -3.086143 43 6 0 2.798023 -0.786072 -1.104945 44 6 0 3.216676 -1.865991 -2.132298 45 6 0 2.173459 -2.017273 -3.290103 46 6 0 1.166330 -0.861616 -3.266335 47 1 0 2.892834 0.341674 -3.755045 48 1 0 3.266459 -2.819245 -1.579166 49 1 0 2.738752 -1.966552 -4.232927 50 1 0 0.530323 -0.837328 -4.154672 51 1 0 1.937864 -1.154997 -0.539702 52 8 0 2.447472 0.470387 -1.723922 53 8 0 3.845940 -0.453120 -0.233049 54 8 0 4.466111 -1.559955 -2.721321 55 1 0 5.110548 -1.503114 -1.993299 56 8 0 1.425692 -3.228373 -3.216234 57 1 0 2.013498 -3.966250 -3.438464 58 6 0 1.312071 1.739069 -3.374585 59 8 0 1.938932 2.869159 -2.970209 60 8 0 0.218231 1.806894 -3.892532 61 6 0 3.365258 2.922539 -2.736248 62 1 0 3.909366 2.350754 -3.493339 63 1 0 3.625392 3.977501 -2.823426 64 1 0 3.609965 2.542863 -1.743251 65 6 0 4.972928 -0.594701 1.853040 66 6 0 4.334757 1.629452 2.471563 67 6 0 2.954114 1.473200 1.807959 68 6 0 2.558397 -0.010464 1.847089 69 6 0 3.641827 -0.840601 1.126458 70 1 0 4.886182 -0.969587 2.885426 71 1 0 3.040224 1.784365 0.762170 72 1 0 2.539469 -0.349255 2.894121 73 1 0 3.385110 -1.908887 1.168732 74 1 0 4.721619 2.647276 2.332218 75 8 0 5.310618 0.794211 1.878021 76 8 0 4.142123 1.334880 3.839446 77 1 0 4.943612 1.583357 4.324240 78 8 0 1.982404 2.315477 2.398940 79 1 0 2.034272 2.173503 3.359842 80 8 0 1.268236 -0.225856 1.265774 81 1 0 0.589338 -0.158335 1.963798 82 6 0 6.141058 -1.335416 1.188585 83 8 0 7.293009 -1.033716 1.790664 84 8 0 6.029667 -2.124340 0.269768 85 6 0 8.475243 -1.674117 1.262678 86 1 0 8.614783 -1.403558 0.213657 87 1 0 9.291719 -1.293445 1.875004 88 1 0 8.389927 -2.759387 1.353042 89 6 0 -3.776836 3.198004 -1.868532 90 1 0 -3.324116 3.730971 -1.032612 91 1 0 -3.552283 3.702255 -2.810787 92 1 0 -4.859657 3.123778 -1.746831 93 19 0 -0.053847 1.351965 -0.411454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0710690 0.0381794 0.0317257 Leave Link 202 at Thu Oct 23 06:09:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9247.1539327036 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:09:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.73D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:09:10 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:09:10 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.027429 0.046816 0.017583 Rot= 0.999995 0.001434 0.000729 0.002710 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81024046771 Leave Link 401 at Thu Oct 23 06:09:30 2014, MaxMem= 1048576000 cpu: 154.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.83547254042 DIIS: error= 5.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.83547254042 IErMin= 1 ErrMin= 5.84D-03 ErrMax= 5.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.906 Goal= None Shift= 0.000 GapD= 0.906 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.39D-04 MaxDP=4.16D-02 OVMax= 5.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.38D-04 CP: 9.98D-01 E= -3496.02391291439 Delta-E= -0.188440373973 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02391291439 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 1.08D-01 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.530D-03 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.521D-03 0.999D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.28D-02 DE=-1.88D-01 OVMax= 3.60D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-04 CP: 9.97D-01 1.02D+00 E= -3496.01649957700 Delta-E= 0.007413337395 Rises=F Damp=F DIIS: error= 3.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02391291439 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 5.31D-03 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.472D-01 0.679D+00 0.368D+00 Coeff-En: 0.000D+00 0.698D+00 0.302D+00 Coeff: -0.693D-02 0.695D+00 0.312D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.07D-02 DE= 7.41D-03 OVMax= 2.65D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.82D-05 CP: 9.97D-01 1.05D+00 4.71D-01 E= -3496.02892494434 Delta-E= -0.012425367338 Rises=F Damp=F DIIS: error= 5.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02892494434 IErMin= 4 ErrMin= 5.18D-04 ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 Coeff-Com: -0.249D-01 0.294D+00 0.127D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.248D-01 0.293D+00 0.126D+00 0.606D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=2.66D-03 DE=-1.24D-02 OVMax= 2.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 9.97D-01 1.06D+00 4.29D-01 7.08D-01 E= -3496.02905944729 Delta-E= -0.000134502950 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02905944729 IErMin= 5 ErrMin= 3.82D-04 ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-05 BMatP= 2.37D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: -0.735D-02 0.698D-01 0.164D-01 0.391D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.222D+00 0.778D+00 Coeff: -0.732D-02 0.695D-01 0.163D-01 0.390D+00 0.531D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=1.21D-03 DE=-1.35D-04 OVMax= 1.48D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.55D-06 CP: 9.97D-01 1.06D+00 4.27D-01 8.07D-01 6.71D-01 E= -3496.02911532909 Delta-E= -0.000055881801 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02911532909 IErMin= 6 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 7.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.468D-02-0.360D-02 0.118D+00 0.237D+00 0.644D+00 Coeff: -0.107D-02 0.468D-02-0.360D-02 0.118D+00 0.237D+00 0.644D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.61D-04 DE=-5.59D-05 OVMax= 5.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 9.97D-01 1.06D+00 4.31D-01 8.25D-01 7.09D-01 CP: 6.63D-01 E= -3496.02911750863 Delta-E= -0.000002179537 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02911750863 IErMin= 7 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.489D-02-0.397D-02 0.303D-01 0.863D-01 0.376D+00 Coeff-Com: 0.516D+00 Coeff: 0.130D-03-0.489D-02-0.397D-02 0.303D-01 0.863D-01 0.376D+00 Coeff: 0.516D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.18D-04 DE=-2.18D-06 OVMax= 3.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 9.97D-01 1.06D+00 4.31D-01 8.26D-01 7.13D-01 CP: 7.44D-01 5.99D-01 E= -3496.02911797698 Delta-E= -0.000000468350 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02911797698 IErMin= 8 ErrMin= 6.19D-06 ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-08 BMatP= 6.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.397D-02-0.211D-02 0.254D-02 0.222D-01 0.156D+00 Coeff-Com: 0.329D+00 0.497D+00 Coeff: 0.238D-03-0.397D-02-0.211D-02 0.254D-02 0.222D-01 0.156D+00 Coeff: 0.329D+00 0.497D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=4.93D-05 DE=-4.68D-07 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 9.97D-01 1.06D+00 4.31D-01 8.26D-01 7.16D-01 CP: 7.50D-01 6.63D-01 5.84D-01 E= -3496.02911805827 Delta-E= -0.000000081296 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02911805827 IErMin= 9 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 9.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.151D-02-0.665D-03-0.198D-02 0.185D-02 0.377D-01 Coeff-Com: 0.108D+00 0.255D+00 0.601D+00 Coeff: 0.108D-03-0.151D-02-0.665D-03-0.198D-02 0.185D-02 0.377D-01 Coeff: 0.108D+00 0.255D+00 0.601D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.17D-05 DE=-8.13D-08 OVMax= 1.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.09D-08 CP: 9.97D-01 1.06D+00 4.31D-01 8.26D-01 7.17D-01 CP: 7.53D-01 6.70D-01 6.51D-01 7.39D-01 E= -3496.02911806298 Delta-E= -0.000000004711 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.02911806298 IErMin=10 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-04-0.255D-03-0.668D-04-0.141D-02-0.208D-02-0.733D-03 Coeff-Com: 0.137D-01 0.721D-01 0.346D+00 0.572D+00 Coeff: 0.247D-04-0.255D-03-0.668D-04-0.141D-02-0.208D-02-0.733D-03 Coeff: 0.137D-01 0.721D-01 0.346D+00 0.572D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=4.16D-06 DE=-4.71D-09 OVMax= 7.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 9.97D-01 1.06D+00 4.31D-01 8.27D-01 7.17D-01 CP: 7.53D-01 6.73D-01 6.64D-01 8.00D-01 7.15D-01 E= -3496.02911806373 Delta-E= -0.000000000748 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.02911806373 IErMin=11 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-05 0.924D-05 0.277D-04-0.581D-03-0.136D-02-0.427D-02 Coeff-Com: -0.335D-02 0.154D-01 0.143D+00 0.350D+00 0.502D+00 Coeff: 0.348D-05 0.924D-05 0.277D-04-0.581D-03-0.136D-02-0.427D-02 Coeff: -0.335D-02 0.154D-01 0.143D+00 0.350D+00 0.502D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.90D-06 DE=-7.48D-10 OVMax= 4.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.97D-01 1.06D+00 4.31D-01 8.27D-01 7.17D-01 CP: 7.53D-01 6.74D-01 6.64D-01 8.25D-01 7.58D-01 CP: 5.93D-01 E= -3496.02911806388 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.02911806388 IErMin=12 ErrMin= 8.06D-08 ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.492D-04 0.306D-04-0.179D-03-0.615D-03-0.279D-02 Coeff-Com: -0.447D-02-0.128D-02 0.394D-01 0.139D+00 0.316D+00 0.515D+00 Coeff: -0.168D-05 0.492D-04 0.306D-04-0.179D-03-0.615D-03-0.279D-02 Coeff: -0.447D-02-0.128D-02 0.394D-01 0.139D+00 0.316D+00 0.515D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.46D-09 MaxDP=6.76D-07 DE=-1.53D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -3496.02911806 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0076 KE= 3.469812972944D+03 PE=-2.666481282337D+04 EE= 1.045181679966D+04 Leave Link 502 at Thu Oct 23 06:15:22 2014, MaxMem= 1048576000 cpu: 2811.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:15:23 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:15:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:16:50 2014, MaxMem= 1048576000 cpu: 698.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.18526240D+00 5.10110186D-01 2.60074310D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003460935 -0.002102482 0.000544635 2 6 -0.002789774 -0.004141530 -0.000199399 3 6 0.000743020 -0.000839959 0.000785466 4 6 -0.000766173 0.000858421 -0.001988199 5 6 -0.002276966 0.003105302 -0.000858179 6 1 0.000527311 0.001399521 0.000483270 7 1 0.001254591 -0.000468433 -0.000586262 8 1 -0.000014681 -0.000522091 -0.000690660 9 1 0.000675062 0.002247209 0.000486584 10 8 0.000121731 0.000903302 -0.009107350 11 8 0.006160546 -0.000603194 0.003836753 12 8 -0.000513614 0.000460087 0.001009680 13 1 0.000765892 0.000517811 0.000032311 14 8 0.000318062 -0.000585577 0.000854360 15 1 -0.000952913 -0.001297250 -0.000472496 16 6 0.006772281 -0.000983410 -0.002460690 17 8 -0.002325380 -0.004591230 0.002958849 18 8 -0.004225538 0.001811445 -0.001993678 19 6 0.002330049 0.000552497 -0.002120041 20 1 -0.001049667 -0.000566866 -0.000943613 21 1 0.000299060 -0.000922528 0.001489502 22 1 -0.000208730 0.000086593 -0.000682492 23 6 0.002897929 0.002858816 -0.000813808 24 6 -0.006408922 0.001511880 -0.001892981 25 6 -0.000238745 -0.002048742 0.000205997 26 6 0.000124594 -0.000550951 -0.001982426 27 6 -0.002254681 0.000536650 -0.000205996 28 1 0.000965687 -0.000384859 0.002428295 29 1 -0.001679053 -0.000063474 -0.000932904 30 1 0.001213811 0.001060723 0.001521938 31 1 0.002374834 0.000310774 -0.000879638 32 1 -0.001169569 0.001997320 -0.000533702 33 8 0.004306911 0.000225612 0.003595828 34 8 -0.003640063 0.003755750 -0.000786807 35 8 -0.007421301 0.002990340 0.000001857 36 1 0.000193997 -0.000606510 0.001680619 37 8 -0.001616497 0.000387822 0.002690088 38 1 0.001213290 -0.000410988 0.000660194 39 6 -0.001334613 0.001437172 0.005762261 40 8 0.000098471 -0.003890045 -0.003933902 41 8 -0.001656398 -0.001526853 -0.001853030 42 6 0.001349156 0.000301264 -0.001552191 43 6 -0.000509264 -0.001833037 -0.000670813 44 6 0.001588277 0.001352699 0.000724793 45 6 0.002937371 0.002622038 -0.001159328 46 6 -0.001566153 -0.002376412 -0.000530562 47 1 -0.000643493 -0.001344764 0.001055610 48 1 -0.000818399 0.000867452 -0.000726649 49 1 -0.000305824 -0.000962841 0.001570844 50 1 0.000019937 0.001234469 0.001589839 51 1 0.005492298 0.002050322 -0.003544878 52 8 0.000412890 -0.002148672 0.002589907 53 8 -0.002546491 -0.000332142 -0.000556499 54 8 -0.001216342 0.000444504 -0.000647450 55 1 0.000485995 0.000302930 0.001375394 56 8 0.004409173 -0.001331532 0.000437526 57 1 0.000555828 -0.001796066 -0.000154494 58 6 -0.005443492 0.000247694 -0.003485594 59 8 -0.002524386 -0.002131809 -0.001355337 60 8 0.006337719 -0.000270818 0.004878426 61 6 0.001151819 0.000832430 0.000813436 62 1 -0.000019933 0.000651479 0.000238024 63 1 -0.000065805 0.000062166 -0.000177320 64 1 0.000243045 0.000414979 -0.001115651 65 6 0.000090841 -0.000974733 0.000531283 66 6 0.002178189 0.000913405 0.000350151 67 6 0.002360887 -0.000940456 -0.000104672 68 6 0.003148974 -0.000970340 0.003461703 69 6 0.001230735 -0.001421942 0.000108282 70 1 -0.000031541 0.000093326 -0.001314128 71 1 0.000259633 -0.000133276 0.000975754 72 1 -0.000399598 0.000860676 -0.002142586 73 1 0.001094435 0.000913221 0.001943638 74 1 -0.000751702 -0.001520583 0.000264552 75 8 -0.001559856 0.000553229 -0.001981236 76 8 -0.002941485 0.000642210 -0.000721582 77 1 0.001343020 0.000488820 0.001105443 78 8 -0.000358051 -0.000965106 -0.001822476 79 1 -0.000998031 0.000835680 0.001127026 80 8 -0.007260281 -0.000832649 0.004061475 81 1 0.003059490 0.001311175 0.002004162 82 6 0.001740293 -0.002601635 -0.002012611 83 8 -0.002273150 0.000680432 -0.000280299 84 8 -0.000271710 0.001130239 0.002030546 85 6 -0.000340561 0.000753811 0.000869233 86 1 0.000051454 -0.000061207 0.000048034 87 1 0.000711990 -0.000711224 -0.000684653 88 1 0.000091344 0.000021067 -0.000091780 89 6 0.001788748 -0.000324858 0.000779157 90 1 -0.000070800 0.001347886 0.000452641 91 1 -0.000450070 0.000287844 -0.000134004 92 1 0.000175177 -0.000195507 -0.000045553 93 19 -0.005217085 0.002056089 -0.003484767 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107350 RMS 0.002060714 Leave Link 716 at Thu Oct 23 06:16:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036545409 RMS 0.004209959 Search for a local minimum. Step number 14 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42100D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 2.55D-03 DEPred=-8.12D-03 R=-3.14D-01 Trust test=-3.14D-01 RLast= 6.45D-01 DXMaxT set to 8.92D-02 ITU= -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62147. Iteration 1 RMS(Cart)= 0.13830140 RMS(Int)= 0.00233209 Iteration 2 RMS(Cart)= 0.00746468 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00001397 RMS(Int)= 0.00002427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002427 ITry= 1 IFail=0 DXMaxC= 8.17D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53264 0.00322 0.00056 0.00000 0.00052 2.53316 R2 2.58450 -0.00660 -0.00086 0.00000 -0.00085 2.58365 R3 2.86711 -0.00291 -0.00187 0.00000 -0.00187 2.86524 R4 2.90386 -0.00280 0.00454 0.00000 0.00457 2.90842 R5 2.07657 -0.00187 0.00009 0.00000 0.00009 2.07666 R6 2.72859 -0.01026 -0.01376 0.00000 -0.01372 2.71487 R7 2.65623 -0.01183 -0.00952 0.00000 -0.00952 2.64671 R8 2.93364 -0.00277 -0.00638 0.00000 -0.00636 2.92728 R9 2.07332 -0.00152 -0.00102 0.00000 -0.00102 2.07231 R10 2.67129 0.00023 -0.00026 0.00000 -0.00026 2.67103 R11 2.84591 0.00201 -0.00100 0.00000 -0.00105 2.84485 R12 2.07836 -0.00138 -0.00117 0.00000 -0.00117 2.07719 R13 2.69685 0.00182 0.00091 0.00000 0.00091 2.69776 R14 2.04456 -0.00080 0.00174 0.00000 0.00174 2.04630 R15 2.71637 -0.00863 -0.00646 0.00000 -0.00646 2.70991 R16 1.83221 0.00086 -0.00083 0.00000 -0.00083 1.83139 R17 1.83226 0.00154 0.00016 0.00000 0.00016 1.83242 R18 2.53763 -0.00422 -0.00647 0.00000 -0.00647 2.53116 R19 2.30770 -0.00433 -0.00881 0.00000 -0.00881 2.29890 R20 2.72286 -0.00202 -0.00281 0.00000 -0.00281 2.72005 R21 2.06261 0.00132 0.00410 0.00000 0.00410 2.06671 R22 2.06011 0.00138 -0.00014 0.00000 -0.00014 2.05996 R23 2.06024 -0.00021 -0.00050 0.00000 -0.00050 2.05974 R24 2.91228 -0.00392 -0.00228 0.00000 -0.00228 2.91000 R25 2.07805 -0.00227 -0.00174 0.00000 -0.00174 2.07632 R26 2.70230 -0.00594 0.00215 0.00000 0.00216 2.70446 R27 2.89423 -0.00200 0.00871 0.00000 0.00871 2.90294 R28 2.88502 0.00511 0.00398 0.00000 0.00395 2.88897 R29 2.07752 -0.00027 -0.00024 0.00000 -0.00024 2.07728 R30 2.69146 -0.00667 -0.00362 0.00000 -0.00362 2.68784 R31 2.63593 0.00057 -0.00067 0.00000 -0.00067 2.63526 R32 2.96762 -0.00587 -0.00494 0.00000 -0.00495 2.96267 R33 2.08403 -0.00128 -0.00287 0.00000 -0.00287 2.08116 R34 2.66632 -0.00331 -0.00097 0.00000 -0.00097 2.66535 R35 2.94663 -0.00689 -0.01011 0.00000 -0.01010 2.93653 R36 2.07451 -0.00215 -0.00208 0.00000 -0.00208 2.07243 R37 2.67692 0.00245 0.00105 0.00000 0.00105 2.67796 R38 2.07529 -0.00231 -0.00191 0.00000 -0.00191 2.07338 R39 2.71411 -0.00125 0.00025 0.00000 0.00025 2.71436 R40 1.84620 0.00019 -0.00098 0.00000 -0.00098 1.84522 R41 1.83015 0.00120 0.00122 0.00000 0.00122 1.83136 R42 2.57086 -0.00312 0.00034 0.00000 0.00034 2.57120 R43 2.27894 0.00198 -0.00342 0.00000 -0.00342 2.27552 R44 2.73316 0.00039 0.00344 0.00000 0.00344 2.73660 R45 2.90999 -0.00193 0.00612 0.00000 0.00613 2.91612 R46 2.08413 -0.00107 -0.00141 0.00000 -0.00141 2.08272 R47 2.70140 0.00594 0.00169 0.00000 0.00169 2.70309 R48 2.89888 0.00487 0.00882 0.00000 0.00882 2.90770 R49 2.92569 -0.00215 -0.00164 0.00000 -0.00164 2.92405 R50 2.06619 -0.00685 -0.00234 0.00000 -0.00234 2.06385 R51 2.72848 0.00119 -0.00610 0.00000 -0.00611 2.72238 R52 2.65181 0.00215 -0.00847 0.00000 -0.00847 2.64334 R53 2.95892 0.00112 -0.00308 0.00000 -0.00308 2.95583 R54 2.08481 -0.00115 -0.00020 0.00000 -0.00020 2.08461 R55 2.67361 -0.00078 -0.00369 0.00000 -0.00369 2.66992 R56 2.89715 0.00643 0.00479 0.00000 0.00479 2.90195 R57 2.07960 -0.00155 -0.00096 0.00000 -0.00096 2.07864 R58 2.69336 0.00007 0.00148 0.00000 0.00148 2.69484 R59 2.06511 -0.00128 -0.00009 0.00000 -0.00009 2.06502 R60 2.69911 0.00782 -0.00301 0.00000 -0.00301 2.69610 R61 1.84047 0.00137 0.00058 0.00000 0.00058 1.84105 R62 1.83154 0.00174 0.00051 0.00000 0.00051 1.83205 R63 2.55887 -0.00118 -0.00785 0.00000 -0.00785 2.55102 R64 2.29067 -0.00782 -0.00620 0.00000 -0.00620 2.28446 R65 6.20905 -0.00122 -0.00723 0.00000 -0.00723 6.20182 R66 2.73325 0.00132 -0.00168 0.00000 -0.00168 2.73157 R67 2.06679 -0.00052 -0.00033 0.00000 -0.00033 2.06646 R68 2.05990 0.00006 -0.00011 0.00000 -0.00011 2.05979 R69 2.06152 -0.00111 -0.00138 0.00000 -0.00138 2.06014 R70 2.90319 -0.00120 0.00275 0.00000 0.00275 2.90594 R71 2.08203 -0.00126 -0.00070 0.00000 -0.00070 2.08133 R72 2.70154 -0.00023 -0.00071 0.00000 -0.00071 2.70082 R73 2.89978 0.00021 0.00554 0.00000 0.00554 2.90532 R74 2.90979 -0.00160 0.00028 0.00000 0.00027 2.91006 R75 2.07444 -0.00171 -0.00198 0.00000 -0.00198 2.07246 R76 2.67396 -0.00108 -0.00071 0.00000 -0.00071 2.67325 R77 2.66912 0.00035 -0.00238 0.00000 -0.00238 2.66674 R78 2.90267 -0.00001 0.00333 0.00000 0.00334 2.90601 R79 2.06829 -0.00095 0.00023 0.00000 0.00023 2.06852 R80 2.67442 0.00056 0.00088 0.00000 0.00088 2.67530 R81 2.91671 0.00508 -0.00392 0.00000 -0.00392 2.91279 R82 2.07991 -0.00230 -0.00189 0.00000 -0.00189 2.07803 R83 2.70491 0.00125 0.00781 0.00000 0.00781 2.71272 R84 2.07778 -0.00107 -0.00084 0.00000 -0.00084 2.07694 R85 1.83133 0.00179 0.00072 0.00000 0.00072 1.83205 R86 1.83817 0.00094 -0.00088 0.00000 -0.00088 1.83729 R87 1.84449 -0.00060 -0.00107 0.00000 -0.00107 1.84342 R88 2.52157 -0.00142 -0.00274 0.00000 -0.00274 2.51884 R89 2.29820 -0.00224 -0.00117 0.00000 -0.00117 2.29704 R90 2.72970 0.00037 0.00194 0.00000 0.00194 2.73163 R91 2.06415 -0.00005 -0.00008 0.00000 -0.00008 2.06407 R92 2.05840 -0.00010 -0.00055 0.00000 -0.00055 2.05785 R93 2.06427 -0.00004 -0.00011 0.00000 -0.00011 2.06415 R94 2.05952 0.00098 0.00298 0.00000 0.00298 2.06250 R95 2.06365 0.00015 0.00079 0.00000 0.00079 2.06444 R96 2.06389 -0.00016 0.00001 0.00000 0.00001 2.06390 A1 2.15289 0.00018 0.00676 0.00000 0.00684 2.15972 A2 2.25572 0.00507 -0.00073 0.00000 -0.00076 2.25496 A3 1.87084 -0.00529 -0.00673 0.00000 -0.00676 1.86408 A4 1.89166 0.00100 0.00356 0.00000 0.00354 1.89520 A5 1.96806 0.00477 0.01192 0.00000 0.01203 1.98009 A6 2.00220 0.00800 0.00812 0.00000 0.00810 2.01030 A7 1.87592 -0.00170 -0.00436 0.00000 -0.00431 1.87161 A8 1.96573 -0.00155 -0.00143 0.00000 -0.00136 1.96437 A9 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0.89010 D183 0.38858 -0.00491 -0.03301 0.00000 -0.03303 0.35555 D184 -2.80062 -0.00209 -0.01701 0.00000 -0.01699 -2.81761 D185 1.88003 0.01039 -0.01908 0.00000 -0.01908 1.86094 D186 0.69515 0.00058 0.00691 0.00000 0.00691 0.70205 D187 2.75635 -0.00005 0.00600 0.00000 0.00600 2.76234 D188 -1.43703 0.00004 0.00570 0.00000 0.00570 -1.43133 D189 -3.05045 0.00307 -0.01193 0.00000 -0.01193 -3.06238 D190 1.10421 -0.00225 -0.00273 0.00000 -0.00272 1.10149 D191 -0.98328 -0.00020 -0.00771 0.00000 -0.00770 -0.99098 D192 1.12443 0.00251 -0.01551 0.00000 -0.01551 1.10892 D193 -1.00410 -0.00281 -0.00630 0.00000 -0.00630 -1.01040 D194 -3.09159 -0.00076 -0.01128 0.00000 -0.01128 -3.10287 D195 -0.97720 0.00256 -0.01299 0.00000 -0.01298 -0.99018 D196 -3.10573 -0.00275 -0.00378 0.00000 -0.00377 -3.10950 D197 1.08997 -0.00070 -0.00876 0.00000 -0.00876 1.08121 D198 0.99674 0.00195 -0.00756 0.00000 -0.00754 0.98920 D199 -1.10395 0.00091 -0.01078 0.00000 -0.01077 -1.11471 D200 -3.13523 0.00084 -0.00874 0.00000 -0.00873 3.13923 D201 3.07254 -0.00039 0.00304 0.00000 0.00304 3.07558 D202 -0.10996 -0.00040 0.00658 0.00000 0.00659 -0.10337 D203 -1.12563 -0.00032 0.00377 0.00000 0.00377 -1.12186 D204 1.97506 -0.00033 0.00731 0.00000 0.00731 1.98238 D205 0.92736 -0.00018 0.00421 0.00000 0.00420 0.93156 D206 -2.25513 -0.00020 0.00775 0.00000 0.00774 -2.24739 D207 2.99424 0.00019 -0.01062 0.00000 -0.01061 2.98363 D208 0.94009 -0.00016 -0.00967 0.00000 -0.00967 0.93042 D209 -1.10362 0.00017 -0.00358 0.00000 -0.00357 -1.10719 D210 0.96215 -0.00007 -0.00556 0.00000 -0.00555 0.95660 D211 -1.09200 -0.00042 -0.00461 0.00000 -0.00461 -1.09661 D212 -3.13570 -0.00008 0.00148 0.00000 0.00149 -3.13422 D213 -1.17877 -0.00079 -0.00880 0.00000 -0.00880 -1.18757 D214 3.05026 -0.00115 -0.00785 0.00000 -0.00785 3.04241 D215 1.00656 -0.00081 -0.00176 0.00000 -0.00176 1.00480 D216 -0.96967 0.00080 0.01501 0.00000 0.01501 -0.95466 D217 -3.06669 0.00026 0.01842 0.00000 0.01843 -3.04826 D218 1.10813 -0.00063 0.01732 0.00000 0.01732 1.12546 D219 -2.95546 0.00022 0.00342 0.00000 0.00342 -2.95204 D220 -0.85155 -0.00051 0.00403 0.00000 0.00403 -0.84751 D221 1.18645 0.00048 0.00287 0.00000 0.00286 1.18931 D222 -1.00873 0.00038 -0.00953 0.00000 -0.00953 -1.01826 D223 1.02274 -0.00029 -0.01648 0.00000 -0.01648 1.00626 D224 3.12313 -0.00477 -0.01570 0.00000 -0.01571 3.10742 D225 1.04084 0.00132 -0.00665 0.00000 -0.00665 1.03419 D226 3.07231 0.00065 -0.01360 0.00000 -0.01359 3.05872 D227 -1.11048 -0.00382 -0.01283 0.00000 -0.01282 -1.12331 D228 3.09681 0.00013 -0.01190 0.00000 -0.01189 3.08492 D229 -1.15490 -0.00054 -0.01884 0.00000 -0.01884 -1.17374 D230 0.94549 -0.00501 -0.01807 0.00000 -0.01807 0.92742 D231 -0.87733 -0.00057 -0.03358 0.00000 -0.03360 -0.91092 D232 1.26660 0.00105 -0.02738 0.00000 -0.02738 1.23922 D233 -2.93891 -0.00044 -0.03196 0.00000 -0.03195 -2.97086 D234 -1.02024 0.00662 0.01989 0.00000 0.01990 -1.00034 D235 1.02964 0.00046 0.01198 0.00000 0.01198 1.04162 D236 3.11639 -0.00095 0.01040 0.00000 0.01041 3.12679 D237 -3.07525 0.00584 0.02367 0.00000 0.02368 -3.05157 D238 -1.02537 -0.00033 0.01575 0.00000 0.01576 -1.00961 D239 1.06137 -0.00174 0.01417 0.00000 0.01418 1.07555 D240 1.13432 0.00645 0.02349 0.00000 0.02349 1.15781 D241 -3.09898 0.00029 0.01557 0.00000 0.01557 -3.08341 D242 -1.01224 -0.00112 0.01399 0.00000 0.01400 -0.99824 D243 -1.58313 0.00077 0.02121 0.00000 0.02120 -1.56193 D244 2.57032 0.00094 0.02304 0.00000 0.02305 2.59336 D245 0.51817 -0.00053 0.02367 0.00000 0.02368 0.54184 D246 3.13606 0.00003 0.00281 0.00000 0.00281 3.13887 D247 0.03523 0.00007 -0.00073 0.00000 -0.00073 0.03450 D248 1.04900 -0.00027 -0.00245 0.00000 -0.00245 1.04655 D249 3.13220 0.00002 -0.00129 0.00000 -0.00129 3.13091 D250 -1.06535 0.00035 -0.00006 0.00000 -0.00006 -1.06541 Item Value Threshold Converged? Maximum Force 0.036545 0.000450 NO RMS Force 0.004210 0.000300 NO Maximum Displacement 0.817167 0.001800 NO RMS Displacement 0.143266 0.001200 NO Predicted change in Energy=-1.244432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:16:51 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.398341 0.242462 2.686031 2 6 0 -3.801427 -1.126723 0.706200 3 6 0 -5.287630 -0.769750 0.886506 4 6 0 -5.631399 -0.763084 2.396916 5 6 0 -4.644313 0.084305 3.154489 6 1 0 -5.879456 -1.558937 0.407452 7 1 0 -6.637254 -0.332468 2.502119 8 1 0 -4.944192 0.530742 4.094352 9 1 0 -3.664229 -2.189253 0.950810 10 8 0 -2.925233 -0.376236 1.562361 11 8 0 -3.253456 -0.786680 -0.537072 12 8 0 -5.642701 0.433664 0.235694 13 1 0 -5.018991 1.122653 0.510450 14 8 0 -5.570782 -2.085666 2.930889 15 1 0 -6.423958 -2.517141 2.769071 16 6 0 -2.227393 0.978875 3.306917 17 8 0 -2.366704 2.184033 3.874605 18 8 0 -1.107103 0.512882 3.218999 19 6 0 -3.615922 2.871727 4.070493 20 1 0 -4.141174 3.014483 3.121907 21 1 0 -4.256086 2.347075 4.779872 22 1 0 -3.331837 3.837909 4.487405 23 6 0 -3.064836 -0.307172 -2.823771 24 6 0 -1.005825 -1.323644 -2.009811 25 6 0 -1.549645 -2.679950 -2.459098 26 6 0 -3.087993 -2.698896 -2.157343 27 6 0 -3.666745 -1.298924 -1.811130 28 1 0 -3.296964 -0.665931 -3.836015 29 1 0 -1.072654 -3.442045 -1.823050 30 1 0 -3.574832 -3.006247 -3.090744 31 1 0 -4.761125 -1.323179 -1.885664 32 1 0 -1.189516 -1.293213 -0.926447 33 8 0 -1.647458 -0.224055 -2.644067 34 8 0 0.365581 -1.078325 -2.071048 35 8 0 -1.327386 -2.958723 -3.823737 36 1 0 -0.386341 -3.208002 -3.899555 37 8 0 -3.457420 -3.673826 -1.197520 38 1 0 -2.893251 -3.565297 -0.417060 39 6 0 -3.636216 1.117722 -2.768871 40 8 0 -3.121599 1.903464 -1.784455 41 8 0 -4.477075 1.512834 -3.534918 42 6 0 1.979303 0.368867 -3.070800 43 6 0 2.744083 -0.783149 -1.062671 44 6 0 3.205198 -1.865022 -2.068249 45 6 0 2.197719 -2.053753 -3.249757 46 6 0 1.157841 -0.923812 -3.259167 47 1 0 2.866086 0.310335 -3.722629 48 1 0 3.260686 -2.812242 -1.505584 49 1 0 2.790093 -1.997454 -4.174879 50 1 0 0.545410 -0.910744 -4.164094 51 1 0 1.883112 -1.156096 -0.503732 52 8 0 2.384479 0.456847 -1.701795 53 8 0 3.772744 -0.423824 -0.185530 54 8 0 4.458177 -1.531469 -2.629461 55 1 0 5.078759 -1.449534 -1.882931 56 8 0 1.479701 -3.284514 -3.192432 57 1 0 2.092047 -4.008179 -3.395475 58 6 0 1.234206 1.673515 -3.402893 59 8 0 1.775904 2.836439 -2.982761 60 8 0 0.177545 1.694794 -3.989766 61 6 0 3.170883 2.980859 -2.632620 62 1 0 3.809694 2.428497 -3.327320 63 1 0 3.370076 4.048394 -2.726282 64 1 0 3.354354 2.638191 -1.614089 65 6 0 4.899306 -0.528134 1.900523 66 6 0 4.325018 1.744005 2.412639 67 6 0 2.939579 1.586243 1.759131 68 6 0 2.503519 0.116046 1.873938 69 6 0 3.560567 -0.767598 1.182796 70 1 0 4.804693 -0.858994 2.946777 71 1 0 3.028599 1.838577 0.697724 72 1 0 2.492940 -0.174430 2.934471 73 1 0 3.282723 -1.828002 1.262132 74 1 0 4.739507 2.739039 2.210518 75 8 0 5.275962 0.850144 1.866854 76 8 0 4.127859 1.538378 3.794765 77 1 0 4.934701 1.795737 4.266640 78 8 0 1.994389 2.489508 2.302223 79 1 0 2.024262 2.379262 3.267744 80 8 0 1.194968 -0.094281 1.322448 81 1 0 0.536094 0.044644 2.028265 82 6 0 6.049183 -1.327680 1.266332 83 8 0 7.207295 -1.036184 1.858326 84 8 0 5.917363 -2.144711 0.376041 85 6 0 8.372732 -1.727316 1.354726 86 1 0 8.517524 -1.499496 0.296350 87 1 0 9.201273 -1.348537 1.951300 88 1 0 8.257142 -2.805759 1.484048 89 6 0 -3.639584 3.255554 -1.810367 90 1 0 -3.217199 3.740291 -0.928417 91 1 0 -3.315708 3.764462 -2.721176 92 1 0 -4.730916 3.248848 -1.768161 93 19 0 -0.297117 1.269927 -0.528388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0711712 0.0390371 0.0325026 Leave Link 202 at Thu Oct 23 06:16:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9294.0600542871 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:16:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.79D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 839 845 845 845 845 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:16:54 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:16:54 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.010324 0.017439 0.007029 Rot= 0.999999 0.000555 0.000243 0.001039 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.016967 -0.029431 -0.010612 Rot= 0.999998 -0.000880 -0.000482 -0.001656 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.79D-01 Max alpha theta= 5.866 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:16:58 2014, MaxMem= 1048576000 cpu: 33.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03352525337 DIIS: error= 3.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03352525337 IErMin= 1 ErrMin= 3.05D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.030 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=6.45D-03 OVMax= 4.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.50D-05 CP: 1.00D+00 E= -3496.03367076207 Delta-E= -0.000145508700 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03367076207 IErMin= 1 ErrMin= 3.05D-04 ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: 0.400D+00 0.600D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.398D+00 0.602D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.46D-03 DE=-1.46D-04 OVMax= 2.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 9.33D-01 E= -3496.03370560255 Delta-E= -0.000034840477 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.03370560255 IErMin= 3 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.431D-02 0.426D+00 0.570D+00 Coeff-En: 0.000D+00 0.389D+00 0.611D+00 Coeff: 0.430D-02 0.426D+00 0.570D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=1.29D-03 DE=-3.48D-05 OVMax= 1.52D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 9.86D-01 5.51D-01 E= -3496.03374722249 Delta-E= -0.000041619945 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03374722249 IErMin= 4 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 6.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.263D+00 0.380D+00 0.367D+00 Coeff: -0.102D-01 0.263D+00 0.380D+00 0.367D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=2.98D-04 DE=-4.16D-05 OVMax= 5.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.75D-07 CP: 1.00D+00 9.88D-01 5.90D-01 4.76D-01 E= -3496.03375077052 Delta-E= -0.000003548023 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03375077052 IErMin= 5 ErrMin= 9.78D-06 ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-08 BMatP= 4.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.815D-01 0.123D+00 0.168D+00 0.632D+00 Coeff: -0.518D-02 0.815D-01 0.123D+00 0.168D+00 0.632D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=5.36D-05 DE=-3.55D-06 OVMax= 7.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 9.89D-01 5.92D-01 5.04D-01 7.94D-01 E= -3496.03375083606 Delta-E= -0.000000065549 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03375083606 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 9.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.183D-01 0.290D-01 0.516D-01 0.326D+00 0.577D+00 Coeff: -0.165D-02 0.183D-01 0.290D-01 0.516D-01 0.326D+00 0.577D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.70D-05 DE=-6.55D-08 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 9.89D-01 5.92D-01 5.08D-01 8.56D-01 CP: 7.37D-01 E= -3496.03375084699 Delta-E= -0.000000010921 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03375084699 IErMin= 7 ErrMin= 6.16D-07 ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-04-0.230D-02-0.311D-02 0.510D-03 0.560D-01 0.239D+00 Coeff-Com: 0.710D+00 Coeff: -0.544D-04-0.230D-02-0.311D-02 0.510D-03 0.560D-01 0.239D+00 Coeff: 0.710D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=5.50D-06 DE=-1.09D-08 OVMax= 1.24D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 9.90D-01 5.92D-01 5.11D-01 8.72D-01 CP: 7.97D-01 8.32D-01 E= -3496.03375084746 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03375084746 IErMin= 8 ErrMin= 3.60D-07 ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 8.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.354D-02-0.523D-02-0.504D-02 0.315D-02 0.975D-01 Coeff-Com: 0.465D+00 0.448D+00 Coeff: 0.136D-03-0.354D-02-0.523D-02-0.504D-02 0.315D-02 0.975D-01 Coeff: 0.465D+00 0.448D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=3.65D-06 DE=-4.69D-10 OVMax= 7.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 9.90D-01 5.92D-01 5.11D-01 8.73D-01 CP: 8.14D-01 9.15D-01 5.83D-01 E= -3496.03375084756 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03375084756 IErMin= 9 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-04-0.172D-02-0.260D-02-0.298D-02-0.675D-02 0.224D-01 Coeff-Com: 0.173D+00 0.256D+00 0.563D+00 Coeff: 0.875D-04-0.172D-02-0.260D-02-0.298D-02-0.675D-02 0.224D-01 Coeff: 0.173D+00 0.256D+00 0.563D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=8.66D-07 DE=-1.06D-10 OVMax= 1.70D-06 SCF Done: E(RB3LYP) = -3496.03375085 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0075 KE= 3.469928281448D+03 PE=-2.675826924400D+04 EE= 1.049824715742D+04 Leave Link 502 at Thu Oct 23 06:21:20 2014, MaxMem= 1048576000 cpu: 2083.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:21:20 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:21:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:22:50 2014, MaxMem= 1048576000 cpu: 714.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.12783143D-01 6.94247759D-01 2.51293311D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003762071 -0.003004966 0.001538600 2 6 -0.001431630 -0.005169290 0.001749745 3 6 0.000516103 -0.001646186 -0.000677272 4 6 -0.000552885 0.000021039 -0.001180028 5 6 -0.000821597 0.003181755 -0.000676344 6 1 0.000558906 0.001420184 -0.000243333 7 1 0.000970953 -0.000355959 -0.000195342 8 1 -0.000258633 -0.001056734 -0.001163388 9 1 -0.000468260 0.002569224 0.000948841 10 8 -0.000700174 0.003527845 -0.003476939 11 8 0.001622098 0.000521366 -0.000663421 12 8 0.000088798 0.000454235 0.000697806 13 1 0.000767610 0.001214807 -0.000202206 14 8 0.000486883 0.000305769 0.000935898 15 1 -0.000909538 -0.001285362 -0.000329027 16 6 0.000267106 0.000824341 -0.002109527 17 8 -0.002108076 -0.003182529 0.004067714 18 8 0.002119423 0.000329496 -0.002854968 19 6 0.000827072 0.001628832 -0.001861097 20 1 -0.000582330 -0.000643964 0.000204248 21 1 0.000501238 0.000251638 0.001372636 22 1 -0.000426543 0.000183017 -0.000437796 23 6 0.001597227 0.002494602 -0.001509061 24 6 -0.001186179 -0.000469864 0.001686139 25 6 -0.000793720 -0.000528586 0.000690736 26 6 -0.000114673 -0.000803698 -0.003773196 27 6 -0.002743361 0.001186916 -0.000390788 28 1 0.001553597 0.000198073 0.001427719 29 1 -0.000388083 0.000354518 -0.000576743 30 1 0.001033337 -0.000345242 0.001198816 31 1 0.001534117 0.000597198 -0.000138710 32 1 -0.000054514 0.000821144 -0.001270447 33 8 -0.000256173 0.001007049 0.001868730 34 8 -0.002173446 0.000456348 -0.000885414 35 8 -0.001145439 0.002063390 0.000398016 36 1 0.000898568 -0.000950827 0.000017638 37 8 -0.001260181 0.001246508 0.002044725 38 1 0.001355940 -0.001467218 -0.000054091 39 6 -0.000311307 -0.000308330 0.003796123 40 8 0.002458843 -0.002615723 -0.000993237 41 8 -0.003232141 -0.003070793 -0.003188322 42 6 -0.000358829 0.001262634 -0.000407890 43 6 -0.001098951 -0.001973006 -0.000163033 44 6 -0.000376149 0.000566054 0.000997713 45 6 -0.000194711 0.000683967 -0.000766244 46 6 0.000845870 -0.000694274 -0.001468241 47 1 -0.000246705 -0.000210632 0.000566887 48 1 -0.000240678 0.000989685 -0.000539286 49 1 -0.000759478 0.000156257 0.001009966 50 1 0.000338701 0.000455811 0.001270575 51 1 0.003797916 0.001360494 -0.002290665 52 8 -0.002457549 -0.000616635 -0.000918913 53 8 0.000597838 -0.000622247 0.000047194 54 8 0.000330866 0.000124987 -0.000446364 55 1 0.000570480 0.000200887 0.000795435 56 8 -0.000613742 0.000315833 0.000134771 57 1 0.000400477 -0.001088744 -0.000083616 58 6 0.000160694 -0.001337193 -0.002743724 59 8 -0.000438712 -0.000103696 0.001471579 60 8 -0.000073663 -0.001963711 0.001844929 61 6 0.000870010 0.000350892 -0.000147292 62 1 -0.000017624 0.000280171 0.000259477 63 1 0.000398987 0.000058648 -0.000015707 64 1 0.000321239 0.000489049 -0.000800243 65 6 0.000630505 -0.001398039 -0.000210715 66 6 0.001115476 0.000213010 -0.000526879 67 6 0.001322031 -0.000445042 -0.001054380 68 6 -0.000665827 -0.000200649 0.001737555 69 6 0.001832397 -0.000656417 0.001131277 70 1 -0.000220390 0.000001505 -0.001005696 71 1 0.000169035 -0.000321591 0.001513930 72 1 -0.001016334 0.000760960 -0.001317185 73 1 0.000541706 0.000891204 0.001460438 74 1 -0.000606026 -0.000729301 0.000491355 75 8 -0.000496179 0.000059773 -0.002039683 76 8 -0.002618653 0.000307131 0.000266233 77 1 0.001117687 0.000344422 0.000492956 78 8 -0.001220067 -0.001353092 -0.000885660 79 1 -0.000093236 0.000812514 0.001438748 80 8 -0.001260256 0.001167592 0.001219292 81 1 0.000714780 -0.000323036 0.003218082 82 6 -0.000285529 -0.001069192 -0.001095567 83 8 -0.000377295 0.000746435 0.000314106 84 8 -0.000461121 0.000401882 0.000829034 85 6 -0.001053560 0.000734109 0.000599792 86 1 0.000104727 -0.000042115 0.000028161 87 1 0.000567945 -0.000472903 -0.000373266 88 1 0.000109618 -0.000023553 -0.000054146 89 6 0.000967493 0.000525529 0.001675623 90 1 -0.000159936 0.000711353 -0.000282342 91 1 -0.000292551 0.000003756 0.000136220 92 1 0.000558882 -0.000073736 0.000129050 93 19 -0.001682616 0.000788241 -0.001237075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169290 RMS 0.001303725 Leave Link 716 at Thu Oct 23 06:22:50 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017442181 RMS 0.002275981 Search for a local minimum. Step number 15 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22760D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 14 13 15 ITU= 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00296 0.00302 0.00309 0.00389 Eigenvalues --- 0.00524 0.00556 0.00578 0.00727 0.00732 Eigenvalues --- 0.00783 0.00851 0.00888 0.00920 0.01179 Eigenvalues --- 0.01247 0.01261 0.01279 0.01341 0.01417 Eigenvalues --- 0.01484 0.01500 0.01501 0.01516 0.01521 Eigenvalues --- 0.01548 0.01555 0.01571 0.01583 0.01595 Eigenvalues --- 0.01653 0.01666 0.01686 0.01709 0.01729 Eigenvalues --- 0.01789 0.01810 0.01903 0.02078 0.02102 Eigenvalues --- 0.02200 0.02233 0.02334 0.02731 0.02793 Eigenvalues --- 0.03093 0.03153 0.03231 0.03346 0.03534 Eigenvalues --- 0.03977 0.04066 0.04232 0.04294 0.04340 Eigenvalues --- 0.04426 0.04460 0.04618 0.04704 0.04766 Eigenvalues --- 0.04784 0.04848 0.04882 0.04932 0.04952 Eigenvalues --- 0.05090 0.05178 0.05236 0.05286 0.05329 Eigenvalues --- 0.05450 0.05488 0.05579 0.05697 0.06080 Eigenvalues --- 0.06124 0.06221 0.06397 0.06498 0.06553 Eigenvalues --- 0.06599 0.06683 0.06775 0.06817 0.06918 Eigenvalues --- 0.07059 0.07073 0.07234 0.07314 0.07489 Eigenvalues --- 0.07663 0.08041 0.08261 0.08283 0.08445 Eigenvalues --- 0.09120 0.09234 0.09936 0.09970 0.10098 Eigenvalues --- 0.10194 0.10202 0.10327 0.10345 0.10472 Eigenvalues --- 0.10764 0.10799 0.10830 0.10833 0.10880 Eigenvalues --- 0.11327 0.12006 0.12173 0.12519 0.13133 Eigenvalues --- 0.13900 0.14757 0.15186 0.15406 0.15639 Eigenvalues --- 0.15779 0.15923 0.15973 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16021 Eigenvalues --- 0.16131 0.16246 0.16531 0.17015 0.17466 Eigenvalues --- 0.17923 0.18289 0.18693 0.18810 0.19090 Eigenvalues --- 0.19395 0.19578 0.19762 0.19842 0.20135 Eigenvalues --- 0.20166 0.20436 0.20652 0.21286 0.22386 Eigenvalues --- 0.23288 0.23685 0.24069 0.24314 0.24582 Eigenvalues --- 0.24695 0.24887 0.24938 0.24977 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25007 0.25085 Eigenvalues --- 0.25294 0.25313 0.25634 0.25856 0.26123 Eigenvalues --- 0.26388 0.26493 0.26599 0.26661 0.26769 Eigenvalues --- 0.26790 0.27734 0.28697 0.28893 0.29333 Eigenvalues --- 0.30696 0.31010 0.31179 0.31378 0.31474 Eigenvalues --- 0.31498 0.31566 0.31589 0.31605 0.31643 Eigenvalues --- 0.31676 0.31710 0.31770 0.31833 0.31949 Eigenvalues --- 0.32000 0.32031 0.32079 0.32122 0.32635 Eigenvalues --- 0.33265 0.33396 0.33560 0.34074 0.34101 Eigenvalues --- 0.34152 0.34175 0.34184 0.34223 0.34239 Eigenvalues --- 0.34364 0.34380 0.34460 0.36358 0.38034 Eigenvalues --- 0.38464 0.39201 0.39868 0.40556 0.40856 Eigenvalues --- 0.40949 0.41323 0.41647 0.42041 0.42908 Eigenvalues --- 0.43310 0.43457 0.43499 0.43784 0.44044 Eigenvalues --- 0.44115 0.44192 0.44387 0.44840 0.45019 Eigenvalues --- 0.45267 0.45530 0.45807 0.46515 0.47157 Eigenvalues --- 0.47961 0.49892 0.51135 0.52685 0.54073 Eigenvalues --- 0.54839 0.55650 0.56517 0.56838 0.57543 Eigenvalues --- 0.57639 0.57794 0.58001 0.58185 0.58280 Eigenvalues --- 0.59361 0.69686 0.97417 0.97626 0.98310 Eigenvalues --- 1.00806 1.39081 8.04237 RFO step: Lambda=-1.07404247D-02 EMin= 2.42720775D-03 Quartic linear search produced a step of -0.00772. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.10552980 RMS(Int)= 0.00103917 Iteration 2 RMS(Cart)= 0.00383979 RMS(Int)= 0.00001931 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00001927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001927 ITry= 1 IFail=0 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53316 0.00147 0.00000 0.00034 0.00037 2.53352 R2 2.58365 -0.00390 0.00000 0.00026 0.00026 2.58390 R3 2.86524 -0.00050 -0.00001 -0.00198 -0.00198 2.86326 R4 2.90842 -0.00312 0.00002 -0.00809 -0.00809 2.90033 R5 2.07666 -0.00233 0.00000 -0.00749 -0.00749 2.06917 R6 2.71487 -0.00251 -0.00007 0.00559 0.00549 2.72037 R7 2.64671 -0.00435 -0.00004 0.00234 0.00230 2.64901 R8 2.92728 -0.00050 -0.00003 -0.00255 -0.00259 2.92469 R9 2.07231 -0.00122 0.00000 -0.00332 -0.00333 2.06898 R10 2.67103 0.00097 0.00000 0.00259 0.00259 2.67362 R11 2.84485 0.00199 0.00000 0.00042 0.00045 2.84530 R12 2.07719 -0.00105 -0.00001 -0.00287 -0.00288 2.07431 R13 2.69776 0.00112 0.00000 0.00223 0.00223 2.70000 R14 2.04630 -0.00137 0.00001 -0.00355 -0.00355 2.04275 R15 2.70991 -0.00281 -0.00003 0.00166 0.00163 2.71154 R16 1.83139 0.00130 0.00000 0.00278 0.00277 1.83416 R17 1.83242 0.00143 0.00000 0.00276 0.00277 1.83518 R18 2.53116 0.00001 -0.00003 0.00374 0.00371 2.53487 R19 2.29890 0.00203 -0.00004 0.00228 0.00224 2.30113 R20 2.72005 0.00030 -0.00001 0.00310 0.00308 2.72314 R21 2.06671 0.00002 0.00002 -0.00120 -0.00118 2.06553 R22 2.05996 0.00048 0.00000 -0.00015 -0.00015 2.05982 R23 2.05974 -0.00012 0.00000 -0.00024 -0.00024 2.05950 R24 2.91000 -0.00431 -0.00001 -0.00763 -0.00766 2.90234 R25 2.07632 -0.00171 -0.00001 -0.00420 -0.00420 2.07211 R26 2.70446 -0.00470 0.00001 -0.00427 -0.00426 2.70021 R27 2.90294 -0.00443 0.00004 -0.01542 -0.01538 2.88756 R28 2.88897 0.00033 0.00002 -0.00203 -0.00200 2.88697 R29 2.07728 -0.00122 0.00000 -0.00586 -0.00587 2.07141 R30 2.68784 -0.00150 -0.00002 -0.00069 -0.00070 2.68715 R31 2.63526 -0.00436 0.00000 -0.00198 -0.00199 2.63327 R32 2.96267 -0.00236 -0.00002 -0.00168 -0.00170 2.96097 R33 2.08116 -0.00075 -0.00001 -0.00134 -0.00135 2.07981 R34 2.66535 -0.00066 0.00000 0.00063 0.00063 2.66598 R35 2.93653 -0.00045 -0.00005 0.00608 0.00602 2.94255 R36 2.07243 -0.00138 -0.00001 -0.00350 -0.00351 2.06892 R37 2.67796 0.00147 0.00000 0.00333 0.00333 2.68130 R38 2.07338 -0.00153 -0.00001 -0.00360 -0.00361 2.06976 R39 2.71436 -0.00336 0.00000 -0.00190 -0.00190 2.71246 R40 1.84522 0.00111 0.00000 0.00257 0.00256 1.84779 R41 1.83136 0.00058 0.00001 0.00058 0.00059 1.83195 R42 2.57120 0.00098 0.00000 0.00336 0.00336 2.57457 R43 2.27552 0.00328 -0.00002 0.00373 0.00371 2.27924 R44 2.73660 0.00068 0.00002 0.00165 0.00167 2.73827 R45 2.91612 -0.00285 0.00003 -0.00760 -0.00757 2.90855 R46 2.08272 -0.00052 -0.00001 -0.00124 -0.00125 2.08148 R47 2.70309 0.00155 0.00001 -0.00178 -0.00176 2.70133 R48 2.90770 -0.00069 0.00004 -0.00949 -0.00945 2.89825 R49 2.92405 -0.00053 -0.00001 -0.00290 -0.00291 2.92114 R50 2.06385 -0.00463 -0.00001 -0.00916 -0.00917 2.05468 R51 2.72238 0.00219 -0.00003 0.00391 0.00389 2.72626 R52 2.64334 0.00245 -0.00004 0.00518 0.00514 2.64849 R53 2.95583 0.00167 -0.00001 0.00224 0.00223 2.95806 R54 2.08461 -0.00114 0.00000 -0.00321 -0.00321 2.08140 R55 2.66992 0.00074 -0.00002 0.00200 0.00198 2.67190 R56 2.90195 -0.00088 0.00002 -0.00741 -0.00739 2.89456 R57 2.07864 -0.00125 0.00000 -0.00353 -0.00353 2.07511 R58 2.69484 0.00077 0.00001 0.00214 0.00215 2.69698 R59 2.06502 -0.00124 0.00000 -0.00363 -0.00363 2.06139 R60 2.69610 0.00638 -0.00001 0.00573 0.00572 2.70182 R61 1.84105 0.00099 0.00000 0.00207 0.00208 1.84312 R62 1.83205 0.00108 0.00000 0.00203 0.00203 1.83408 R63 2.55102 0.00163 -0.00004 0.00466 0.00462 2.55564 R64 2.28446 -0.00087 -0.00003 0.00071 0.00068 2.28514 R65 6.20182 -0.00039 -0.00003 0.00544 0.00541 6.20722 R66 2.73157 0.00146 -0.00001 0.00282 0.00281 2.73438 R67 2.06646 -0.00032 0.00000 -0.00055 -0.00055 2.06591 R68 2.05979 0.00013 0.00000 0.00028 0.00028 2.06007 R69 2.06014 -0.00085 -0.00001 -0.00098 -0.00099 2.05915 R70 2.90594 -0.00196 0.00001 -0.00635 -0.00634 2.89960 R71 2.08133 -0.00094 0.00000 -0.00251 -0.00252 2.07881 R72 2.70082 0.00014 0.00000 0.00046 0.00045 2.70127 R73 2.90532 -0.00129 0.00003 -0.00483 -0.00481 2.90051 R74 2.91006 -0.00139 0.00000 -0.00383 -0.00383 2.90623 R75 2.07246 -0.00098 -0.00001 -0.00235 -0.00236 2.07010 R76 2.67325 0.00074 0.00000 0.00323 0.00323 2.67648 R77 2.66674 0.00086 -0.00001 0.00187 0.00186 2.66860 R78 2.90601 -0.00156 0.00002 -0.00645 -0.00643 2.89958 R79 2.06852 -0.00153 0.00000 -0.00449 -0.00449 2.06403 R80 2.67530 0.00074 0.00000 0.00188 0.00189 2.67718 R81 2.91279 0.00435 -0.00002 0.00471 0.00469 2.91748 R82 2.07803 -0.00146 -0.00001 -0.00321 -0.00322 2.07481 R83 2.71272 -0.00133 0.00004 -0.00503 -0.00500 2.70772 R84 2.07694 -0.00089 0.00000 -0.00250 -0.00250 2.07443 R85 1.83205 0.00126 0.00000 0.00231 0.00231 1.83436 R86 1.83729 0.00133 0.00000 0.00272 0.00272 1.84001 R87 1.84342 0.00180 -0.00001 0.00303 0.00302 1.84644 R88 2.51884 -0.00013 -0.00001 -0.00005 -0.00006 2.51877 R89 2.29704 -0.00083 -0.00001 -0.00029 -0.00030 2.29674 R90 2.73163 -0.00038 0.00001 -0.00070 -0.00069 2.73094 R91 2.06407 -0.00002 0.00000 -0.00003 -0.00003 2.06404 R92 2.05785 0.00006 0.00000 0.00025 0.00025 2.05810 R93 2.06415 0.00000 0.00000 0.00003 0.00003 2.06418 R94 2.06250 0.00003 0.00001 -0.00105 -0.00104 2.06146 R95 2.06444 -0.00020 0.00000 -0.00075 -0.00074 2.06369 R96 2.06390 -0.00055 0.00000 -0.00184 -0.00184 2.06206 A1 2.15972 -0.00185 0.00003 -0.00302 -0.00305 2.15667 A2 2.25496 0.00411 0.00000 -0.00123 -0.00121 2.25375 A3 1.86408 -0.00226 -0.00003 0.00483 0.00482 1.86890 A4 1.89520 0.00026 0.00002 0.00210 0.00214 1.89734 A5 1.98009 0.00191 0.00006 -0.00372 -0.00377 1.97632 A6 2.01030 0.00439 0.00004 -0.01146 -0.01140 1.99890 A7 1.87161 -0.00043 -0.00002 0.00067 0.00066 1.87227 A8 1.96437 -0.00049 -0.00001 0.00331 0.00327 1.96764 A9 1.73510 -0.00627 -0.00009 0.01014 0.01007 1.74517 A10 1.90660 -0.00196 0.00003 -0.00284 -0.00288 1.90372 A11 1.87869 0.00075 -0.00001 0.00209 0.00211 1.88079 A12 1.96721 0.00026 0.00001 -0.00328 -0.00324 1.96397 A13 1.88523 0.00073 -0.00003 0.00060 0.00060 1.88583 A14 1.97093 0.00059 -0.00001 0.00320 0.00321 1.97414 A15 1.85043 -0.00023 0.00000 0.00051 0.00049 1.85092 A16 1.92579 -0.00018 -0.00002 0.00084 0.00080 1.92659 A17 1.87348 -0.00010 -0.00002 0.00069 0.00068 1.87416 A18 1.92975 0.00028 -0.00001 0.00097 0.00096 1.93071 A19 1.90850 0.00006 0.00002 -0.00102 -0.00099 1.90752 A20 1.88117 -0.00001 0.00002 -0.00152 -0.00149 1.87968 A21 1.94550 -0.00005 0.00000 0.00005 0.00005 1.94554 A22 2.09440 0.00012 -0.00001 0.00233 0.00229 2.09669 A23 2.10841 0.00074 -0.00002 0.00310 0.00309 2.11150 A24 2.07975 -0.00086 0.00003 -0.00539 -0.00534 2.07441 A25 2.11197 0.00108 -0.00003 -0.00103 -0.00123 2.11074 A26 2.20084 0.01394 -0.00008 -0.00395 -0.00403 2.19680 A27 1.88923 0.00101 -0.00002 0.00761 0.00759 1.89682 A28 1.88858 0.00113 -0.00001 0.00581 0.00580 1.89438 A29 2.12967 -0.00045 -0.00006 0.00350 0.00344 2.13311 A30 2.08926 -0.00032 0.00003 -0.00521 -0.00519 2.08408 A31 2.06129 0.00071 0.00003 0.00206 0.00209 2.06338 A32 2.18685 0.00199 -0.00008 0.01358 0.01349 2.20034 A33 1.94029 0.00058 -0.00002 0.00314 0.00312 1.94341 A34 1.94796 -0.00079 0.00001 -0.00162 -0.00160 1.94636 A35 1.82282 0.00061 -0.00001 0.00278 0.00277 1.82559 A36 1.92326 0.00021 -0.00001 0.00082 0.00081 1.92407 A37 1.91902 -0.00006 -0.00001 -0.00038 -0.00040 1.91863 A38 1.90793 -0.00055 0.00003 -0.00483 -0.00480 1.90312 A39 1.88911 0.00090 -0.00005 0.00392 0.00391 1.89302 A40 1.91978 -0.00310 -0.00001 0.00093 0.00087 1.92065 A41 2.01362 -0.00118 0.00009 -0.01543 -0.01532 1.99831 A42 1.92184 0.00297 0.00001 -0.00159 -0.00159 1.92025 A43 1.83093 0.00072 -0.00002 0.01093 0.01093 1.84186 A44 1.88601 0.00014 -0.00003 0.00184 0.00176 1.88777 A45 1.82839 -0.00028 -0.00004 0.01079 0.01077 1.83916 A46 1.97615 0.00359 0.00004 -0.00353 -0.00352 1.97263 A47 2.08632 0.00637 0.00008 -0.01055 -0.01049 2.07583 A48 1.92058 -0.00149 -0.00004 -0.00120 -0.00124 1.91934 A49 1.77496 -0.00347 -0.00001 0.00480 0.00482 1.77978 A50 1.86299 -0.00575 -0.00005 0.00130 0.00117 1.86416 A51 1.87885 -0.00325 -0.00002 0.00104 0.00101 1.87986 A52 1.86515 0.00041 0.00003 0.00102 0.00105 1.86621 A53 1.98629 0.00106 0.00003 -0.00698 -0.00695 1.97933 A54 1.88122 -0.00094 -0.00003 0.00292 0.00288 1.88410 A55 1.91607 0.00278 -0.00002 0.00045 0.00042 1.91650 A56 1.93239 -0.00031 0.00001 0.00202 0.00202 1.93441 A57 1.97953 -0.00278 -0.00002 -0.00566 -0.00569 1.97383 A58 1.84955 0.00273 0.00001 0.00367 0.00369 1.85324 A59 1.97629 -0.00130 0.00000 -0.00389 -0.00388 1.97241 A60 1.85123 0.00039 -0.00001 0.00408 0.00408 1.85531 A61 1.95175 0.00179 0.00000 0.00393 0.00391 1.95566 A62 1.84204 -0.00045 0.00002 -0.00116 -0.00115 1.84090 A63 1.81475 -0.00531 0.00003 -0.00873 -0.00868 1.80607 A64 1.99590 -0.00355 -0.00009 0.01051 0.01040 2.00630 A65 1.93448 0.00552 0.00004 -0.00517 -0.00520 1.92928 A66 1.86307 0.00500 0.00005 -0.00482 -0.00477 1.85830 A67 1.93846 -0.00074 -0.00001 0.00132 0.00130 1.93977 A68 1.91393 -0.00112 -0.00001 0.00609 0.00608 1.92000 A69 2.04639 -0.00130 -0.00004 -0.00384 -0.00386 2.04252 A70 2.21139 0.01450 0.00002 -0.00727 -0.00725 2.20414 A71 1.85194 0.00001 -0.00006 0.00723 0.00717 1.85911 A72 1.89300 0.00084 -0.00002 0.00506 0.00504 1.89804 A73 2.00516 -0.00561 0.00001 -0.02060 -0.02060 1.98456 A74 2.14284 -0.00198 0.00005 -0.01094 -0.01090 2.13194 A75 2.13518 0.00759 -0.00006 0.03155 0.03149 2.16668 A76 1.97246 0.00452 -0.00001 0.01713 0.01712 1.98958 A77 1.88771 0.00155 -0.00003 0.00811 0.00810 1.89581 A78 1.89561 -0.00073 0.00003 -0.00106 -0.00111 1.89451 A79 2.01103 -0.00349 -0.00006 -0.01031 -0.01039 2.00064 A80 1.91919 -0.00033 -0.00001 0.00309 0.00307 1.92226 A81 1.88284 -0.00044 0.00002 0.00367 0.00371 1.88656 A82 1.86667 0.00349 0.00006 -0.00316 -0.00313 1.86354 A83 1.90579 -0.00110 0.00004 -0.00354 -0.00350 1.90229 A84 1.96913 -0.00116 0.00000 0.00054 0.00049 1.96963 A85 1.94762 -0.00077 -0.00004 -0.00114 -0.00117 1.94646 A86 1.90096 0.00108 0.00000 0.00007 0.00008 1.90104 A87 1.92466 0.00067 0.00000 0.00114 0.00113 1.92580 A88 1.81384 0.00148 0.00000 0.00333 0.00333 1.81717 A89 1.96417 0.00045 0.00003 0.00149 0.00147 1.96564 A90 1.85863 -0.00110 0.00001 -0.00332 -0.00330 1.85533 A91 1.93623 0.00044 -0.00003 0.00093 0.00089 1.93712 A92 1.89028 -0.00004 -0.00002 -0.00151 -0.00151 1.88876 A93 1.87513 0.00013 -0.00001 0.00427 0.00427 1.87940 A94 1.93983 0.00011 0.00002 -0.00206 -0.00204 1.93779 A95 1.93051 -0.00056 -0.00001 0.00252 0.00247 1.93298 A96 1.85693 0.00075 -0.00002 0.00074 0.00073 1.85766 A97 1.98022 -0.00057 0.00002 0.00061 0.00065 1.98086 A98 1.89849 -0.00104 0.00003 -0.00583 -0.00578 1.89271 A99 1.86956 0.00137 0.00000 -0.00105 -0.00105 1.86851 A100 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0.98920 0.00172 -0.00004 0.00629 0.00625 0.99545 D199 -1.11471 0.00121 -0.00005 0.00745 0.00740 -1.10731 D200 3.13923 0.00082 -0.00004 0.00504 0.00500 -3.13896 D201 3.07558 -0.00017 0.00001 -0.00446 -0.00445 3.07113 D202 -0.10337 -0.00020 0.00003 -0.00739 -0.00735 -0.11072 D203 -1.12186 -0.00020 0.00002 -0.00476 -0.00475 -1.12661 D204 1.98238 -0.00024 0.00003 -0.00769 -0.00765 1.97472 D205 0.93156 -0.00015 0.00002 -0.00203 -0.00201 0.92955 D206 -2.24739 -0.00018 0.00004 -0.00495 -0.00492 -2.25231 D207 2.98363 0.00035 -0.00005 -0.00120 -0.00125 2.98237 D208 0.93042 0.00023 -0.00005 -0.00226 -0.00231 0.92811 D209 -1.10719 -0.00011 -0.00002 -0.00436 -0.00438 -1.11157 D210 0.95660 -0.00017 -0.00003 -0.00232 -0.00234 0.95426 D211 -1.09661 -0.00028 -0.00002 -0.00338 -0.00340 -1.10001 D212 -3.13422 -0.00063 0.00001 -0.00548 -0.00547 -3.13968 D213 -1.18757 -0.00053 -0.00004 -0.00567 -0.00571 -1.19328 D214 3.04241 -0.00064 -0.00004 -0.00673 -0.00676 3.03565 D215 1.00480 -0.00099 -0.00001 -0.00883 -0.00883 0.99597 D216 -0.95466 0.00028 0.00007 -0.00194 -0.00187 -0.95653 D217 -3.04826 -0.00025 0.00009 -0.00246 -0.00236 -3.05062 D218 1.12546 -0.00079 0.00008 -0.00519 -0.00511 1.12034 D219 -2.95204 0.00033 0.00002 0.00135 0.00135 -2.95068 D220 -0.84751 -0.00050 0.00002 -0.00250 -0.00248 -0.84999 D221 1.18931 0.00013 0.00001 0.00205 0.00208 1.19139 D222 -1.01826 0.00088 -0.00004 0.00176 0.00172 -1.01654 D223 1.00626 0.00034 -0.00008 0.00425 0.00418 1.01044 D224 3.10742 -0.00263 -0.00007 -0.00872 -0.00878 3.09864 D225 1.03419 0.00116 -0.00003 0.00232 0.00229 1.03649 D226 3.05872 0.00062 -0.00006 0.00481 0.00475 3.06347 D227 -1.12331 -0.00236 -0.00006 -0.00816 -0.00821 -1.13152 D228 3.08492 0.00067 -0.00006 0.00086 0.00080 3.08573 D229 -1.17374 0.00013 -0.00009 0.00335 0.00326 -1.17048 D230 0.92742 -0.00285 -0.00009 -0.00962 -0.00969 0.91773 D231 -0.91092 0.00018 -0.00016 0.00682 0.00666 -0.90426 D232 1.23922 0.00083 -0.00013 0.00617 0.00604 1.24526 D233 -2.97086 0.00003 -0.00015 0.00505 0.00490 -2.96597 D234 -1.00034 0.00385 0.00009 0.01018 0.01027 -0.99006 D235 1.04162 0.00029 0.00006 0.00255 0.00260 1.04423 D236 3.12679 -0.00053 0.00005 -0.00379 -0.00374 3.12305 D237 -3.05157 0.00327 0.00011 0.00930 0.00942 -3.04216 D238 -1.00961 -0.00029 0.00007 0.00167 0.00175 -1.00787 D239 1.07555 -0.00111 0.00007 -0.00468 -0.00460 1.07096 D240 1.15781 0.00402 0.00011 0.01305 0.01317 1.17099 D241 -3.08341 0.00045 0.00007 0.00543 0.00550 -3.07791 D242 -0.99824 -0.00037 0.00007 -0.00092 -0.00084 -0.99909 D243 -1.56193 -0.00012 0.00010 -0.00333 -0.00325 -1.56519 D244 2.59336 -0.00074 0.00011 -0.00960 -0.00950 2.58386 D245 0.54184 -0.00111 0.00011 -0.01194 -0.01179 0.53005 D246 3.13887 -0.00003 0.00001 -0.00148 -0.00147 3.13740 D247 0.03450 0.00004 0.00000 0.00155 0.00155 0.03605 D248 1.04655 -0.00014 -0.00001 -0.00007 -0.00009 1.04646 D249 3.13091 0.00003 -0.00001 0.00069 0.00068 3.13159 D250 -1.06541 0.00021 0.00000 0.00152 0.00152 -1.06389 Item Value Threshold Converged? Maximum Force 0.017442 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.454402 0.001800 NO RMS Displacement 0.106501 0.001200 NO Predicted change in Energy=-3.816860D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:22:50 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457118 0.206249 2.676601 2 6 0 -3.852525 -1.097889 0.649622 3 6 0 -5.325332 -0.690983 0.794007 4 6 0 -5.713011 -0.717987 2.292102 5 6 0 -4.720116 0.069586 3.105074 6 1 0 -5.931252 -1.439568 0.273246 7 1 0 -6.704237 -0.255209 2.382702 8 1 0 -5.035642 0.489367 4.049924 9 1 0 -3.757748 -2.163081 0.884814 10 8 0 -2.976062 -0.383757 1.540773 11 8 0 -3.273862 -0.761397 -0.582025 12 8 0 -5.609687 0.546055 0.169030 13 1 0 -4.968168 1.205406 0.478493 14 8 0 -5.714262 -2.058135 2.787486 15 1 0 -6.575180 -2.460498 2.587414 16 6 0 -2.285693 0.887092 3.354802 17 8 0 -2.416341 2.049633 4.011134 18 8 0 -1.169799 0.413759 3.238406 19 6 0 -3.652896 2.741372 4.273756 20 1 0 -4.205272 2.933454 3.350337 21 1 0 -4.276517 2.191774 4.978850 22 1 0 -3.349048 3.684352 4.727864 23 6 0 -3.035390 -0.270378 -2.850772 24 6 0 -1.026007 -1.348110 -2.007410 25 6 0 -1.592964 -2.679133 -2.498189 26 6 0 -3.136776 -2.667223 -2.230588 27 6 0 -3.682500 -1.255216 -1.865792 28 1 0 -3.250651 -0.608271 -3.871477 29 1 0 -1.146462 -3.467486 -1.873346 30 1 0 -3.612575 -2.945629 -3.176502 31 1 0 -4.774193 -1.241304 -1.953159 32 1 0 -1.229488 -1.324891 -0.930569 33 8 0 -1.623110 -0.222608 -2.638863 34 8 0 0.352395 -1.147335 -2.045555 35 8 0 -1.346698 -2.923073 -3.865717 36 1 0 -0.409913 -3.194513 -3.935414 37 8 0 -3.545402 -3.653938 -1.296435 38 1 0 -2.983400 -3.589439 -0.509174 39 6 0 -3.577778 1.155805 -2.768977 40 8 0 -3.013262 1.900521 -1.777584 41 8 0 -4.424673 1.564717 -3.524149 42 6 0 1.964526 0.279287 -3.062791 43 6 0 2.735068 -0.812899 -1.018485 44 6 0 3.203273 -1.918425 -1.992188 45 6 0 2.198993 -2.147577 -3.170828 46 6 0 1.160442 -1.023010 -3.225342 47 1 0 2.855458 0.225442 -3.708219 48 1 0 3.259277 -2.846759 -1.402095 49 1 0 2.792026 -2.117891 -4.094544 50 1 0 0.561134 -1.034043 -4.136738 51 1 0 1.884787 -1.179939 -0.448832 52 8 0 2.355593 0.404317 -1.693539 53 8 0 3.765921 -0.417808 -0.155062 54 8 0 4.460229 -1.598470 -2.555059 55 1 0 5.076844 -1.494383 -1.806571 56 8 0 1.480299 -3.376873 -3.075106 57 1 0 2.092504 -4.109350 -3.250184 58 6 0 1.193256 1.555587 -3.421113 59 8 0 1.717751 2.737087 -3.023739 60 8 0 0.127668 1.534555 -3.992385 61 6 0 3.116681 2.912274 -2.698117 62 1 0 3.754775 2.363537 -3.395884 63 1 0 3.298065 3.981705 -2.806868 64 1 0 3.324837 2.586538 -1.679336 65 6 0 4.956293 -0.451678 1.885914 66 6 0 4.356636 1.820993 2.370880 67 6 0 2.949093 1.620244 1.784629 68 6 0 2.551910 0.147194 1.948105 69 6 0 3.597973 -0.732002 1.229580 70 1 0 4.909189 -0.757137 2.941665 71 1 0 2.984669 1.852445 0.717950 72 1 0 2.591073 -0.118689 3.012648 73 1 0 3.344821 -1.793453 1.349039 74 1 0 4.739624 2.818512 2.129460 75 8 0 5.301902 0.932825 1.801998 76 8 0 4.216979 1.646636 3.765263 77 1 0 5.037688 1.932568 4.197638 78 8 0 2.004914 2.510782 2.352533 79 1 0 2.079283 2.428118 3.319854 80 8 0 1.222701 -0.094495 1.470730 81 1 0 0.607874 0.045359 2.217153 82 6 0 6.091954 -1.246320 1.226602 83 8 0 7.266178 -0.913887 1.762558 84 8 0 5.937750 -2.092664 0.368070 85 6 0 8.421323 -1.599384 1.229452 86 1 0 8.516387 -1.400744 0.159639 87 1 0 9.271266 -1.192877 1.775795 88 1 0 8.330514 -2.675479 1.393567 89 6 0 -3.469087 3.275505 -1.741130 90 1 0 -2.998074 3.714734 -0.860651 91 1 0 -3.152267 3.799358 -2.645452 92 1 0 -4.556657 3.316444 -1.662253 93 19 0 -0.308809 1.170050 -0.525503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0715861 0.0389223 0.0322044 Leave Link 202 at Thu Oct 23 06:22:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9293.7256857799 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:22:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.74D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 836 836 836 842 842 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:22:53 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:22:54 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.008517 -0.012525 -0.003402 Rot= 0.999999 0.000863 0.000723 -0.000149 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81396719826 Leave Link 401 at Thu Oct 23 06:23:13 2014, MaxMem= 1048576000 cpu: 155.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00275820081 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00275820081 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 GapD= 0.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.55D-04 MaxDP=1.69D-02 OVMax= 2.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.55D-04 CP: 1.00D+00 E= -3496.03523972804 Delta-E= -0.032481527232 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03523972804 IErMin= 2 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.495D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.494D-01 0.105D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=4.48D-03 DE=-3.25D-02 OVMax= 6.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.99D-05 CP: 1.00D+00 1.07D+00 E= -3496.03519829210 Delta-E= 0.000041435938 Rises=F Damp=F DIIS: error= 4.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03523972804 IErMin= 2 ErrMin= 3.13D-04 ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-04 BMatP= 3.79D-04 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.466D-01 0.639D+00 0.408D+00 Coeff-En: 0.000D+00 0.526D+00 0.474D+00 Coeff: -0.151D-01 0.563D+00 0.452D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=3.41D-03 DE= 4.14D-05 OVMax= 5.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 1.08D+00 3.81D-01 E= -3496.03568640095 Delta-E= -0.000488108844 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03568640095 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.171D-01 0.193D+00 0.271D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.850D-01 0.915D+00 Coeff: -0.170D-01 0.192D+00 0.271D+00 0.554D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=1.25D-03 DE=-4.88D-04 OVMax= 2.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.56D-06 CP: 1.00D+00 1.09D+00 5.09D-01 6.71D-01 E= -3496.03573754012 Delta-E= -0.000051139179 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03573754012 IErMin= 5 ErrMin= 7.38D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 7.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.504D-01 0.131D+00 0.372D+00 0.453D+00 Coeff: -0.561D-02 0.504D-01 0.131D+00 0.372D+00 0.453D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=3.63D-04 DE=-5.11D-05 OVMax= 7.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.09D+00 5.10D-01 7.52D-01 5.71D-01 E= -3496.03574410776 Delta-E= -0.000006567638 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03574410776 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 8.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-03-0.590D-03 0.298D-01 0.114D+00 0.226D+00 0.632D+00 Coeff: -0.567D-03-0.590D-03 0.298D-01 0.114D+00 0.226D+00 0.632D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=9.77D-05 DE=-6.57D-06 OVMax= 1.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 1.09D+00 5.13D-01 7.63D-01 6.26D-01 CP: 7.26D-01 E= -3496.03574437743 Delta-E= -0.000000269665 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03574437743 IErMin= 7 ErrMin= 8.21D-06 ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.663D-02 0.206D-02 0.232D-01 0.799D-01 0.374D+00 Coeff-Com: 0.527D+00 Coeff: 0.329D-03-0.663D-02 0.206D-02 0.232D-01 0.799D-01 0.374D+00 Coeff: 0.527D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=4.60D-05 DE=-2.70D-07 OVMax= 6.33D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.09D+00 5.14D-01 7.65D-01 6.37D-01 CP: 7.88D-01 6.51D-01 E= -3496.03574443430 Delta-E= -0.000000056869 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03574443430 IErMin= 8 ErrMin= 3.36D-06 ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 7.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.407D-02-0.198D-02 0.204D-02 0.249D-01 0.164D+00 Coeff-Com: 0.331D+00 0.483D+00 Coeff: 0.261D-03-0.407D-02-0.198D-02 0.204D-02 0.249D-01 0.164D+00 Coeff: 0.331D+00 0.483D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.98D-05 DE=-5.69D-08 OVMax= 2.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.38D-08 CP: 1.00D+00 1.09D+00 5.14D-01 7.66D-01 6.38D-01 CP: 8.05D-01 6.99D-01 6.69D-01 E= -3496.03574444285 Delta-E= -0.000000008551 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03574444285 IErMin= 9 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-04-0.920D-03-0.146D-02-0.332D-02-0.171D-02 0.192D-01 Coeff-Com: 0.834D-01 0.265D+00 0.640D+00 Coeff: 0.776D-04-0.920D-03-0.146D-02-0.332D-02-0.171D-02 0.192D-01 Coeff: 0.834D-01 0.265D+00 0.640D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=6.41D-06 DE=-8.55D-09 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.09D+00 5.14D-01 7.66D-01 6.39D-01 CP: 8.09D-01 7.22D-01 7.42D-01 7.99D-01 E= -3496.03574444391 Delta-E= -0.000000001068 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03574444391 IErMin=10 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.362D-04-0.566D-03-0.201D-02-0.367D-02-0.800D-02 Coeff-Com: 0.770D-02 0.864D-01 0.341D+00 0.579D+00 Coeff: 0.134D-04-0.362D-04-0.566D-03-0.201D-02-0.367D-02-0.800D-02 Coeff: 0.770D-02 0.864D-01 0.341D+00 0.579D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.51D-06 DE=-1.07D-09 OVMax= 3.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.09D+00 5.14D-01 7.66D-01 6.39D-01 CP: 8.10D-01 7.27D-01 7.63D-01 8.58D-01 7.45D-01 E= -3496.03574444392 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.35D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03574444392 IErMin=11 ErrMin= 9.35D-08 ErrMax= 9.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-05 0.114D-03-0.116D-03-0.682D-03-0.182D-02-0.718D-02 Coeff-Com: -0.723D-02 0.122D-01 0.105D+00 0.329D+00 0.572D+00 Coeff: -0.364D-05 0.114D-03-0.116D-03-0.682D-03-0.182D-02-0.718D-02 Coeff: -0.723D-02 0.122D-01 0.105D+00 0.329D+00 0.572D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=7.21D-07 DE=-3.64D-12 OVMax= 1.35D-06 SCF Done: E(RB3LYP) = -3496.03574444 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0075 KE= 3.469946482896D+03 PE=-2.675784989845D+04 EE= 1.049814198533D+04 Leave Link 502 at Thu Oct 23 06:28:37 2014, MaxMem= 1048576000 cpu: 2579.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:28:37 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:28:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:30:07 2014, MaxMem= 1048576000 cpu: 713.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.69759930D-01 6.71654369D-01 2.50372780D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002692122 -0.002830442 0.001209366 2 6 -0.001736082 -0.002610558 0.001233683 3 6 0.000676773 0.000106277 0.000131453 4 6 -0.000485505 -0.000286199 -0.000715863 5 6 -0.001070297 0.002596546 -0.001365010 6 1 -0.000106261 0.000750765 -0.000734535 7 1 0.000030354 -0.000060308 0.000008147 8 1 -0.000233488 -0.000427698 -0.000099882 9 1 0.000265793 -0.000046593 0.001008786 10 8 -0.000600934 0.003015501 -0.006115822 11 8 0.002971907 -0.001169741 0.002037074 12 8 -0.000178511 0.000814648 0.001225022 13 1 0.000187126 -0.000610916 0.000000739 14 8 -0.000202481 -0.000057999 0.000521050 15 1 0.000117355 -0.000056177 -0.000371949 16 6 0.002086151 0.000735134 -0.001746060 17 8 -0.001945543 -0.003612122 0.003462913 18 8 -0.000389567 0.002003765 -0.001651680 19 6 0.001451579 0.000781262 -0.002329747 20 1 -0.000525879 -0.000720087 -0.000211629 21 1 0.000359475 -0.000679209 0.001424475 22 1 0.000141113 0.000237069 -0.000553087 23 6 0.002234378 0.001447605 -0.001452680 24 6 -0.000291344 -0.001510426 -0.001564639 25 6 -0.001079139 0.000022835 0.001633005 26 6 0.000513432 -0.000908969 0.000339279 27 6 -0.001682965 -0.000342369 0.000074959 28 1 0.000915704 0.000102651 0.000179064 29 1 -0.000371063 -0.000017212 -0.000726318 30 1 0.000276342 -0.000101336 0.000258552 31 1 0.000456874 -0.000072133 -0.000791881 32 1 -0.000213385 -0.000042867 0.000327282 33 8 0.000014880 -0.001479738 0.002731483 34 8 -0.001844740 -0.000499570 0.000343242 35 8 0.001075025 0.000883685 -0.000769744 36 1 -0.001295136 -0.001442911 0.001190509 37 8 -0.001570469 0.001826281 0.001696899 38 1 0.001187474 -0.000974040 -0.000358356 39 6 -0.000600444 -0.000071194 0.000318613 40 8 -0.001094932 0.000692612 -0.002970706 41 8 0.000015937 0.001076514 0.003376291 42 6 0.000774894 0.000323200 -0.000686109 43 6 0.001568999 0.000323531 -0.000280303 44 6 0.000603586 0.000584046 0.000301318 45 6 0.000660421 -0.000921697 0.000207340 46 6 0.000468395 0.000486097 -0.000682004 47 1 0.000222218 -0.000814686 0.000563720 48 1 -0.000214824 -0.000041636 -0.000171444 49 1 0.000340586 -0.000216777 0.000160395 50 1 -0.000401258 0.000320877 0.000420579 51 1 0.000210843 0.000630465 0.000471508 52 8 -0.000732115 -0.000984447 0.001819511 53 8 -0.001848594 0.000297843 -0.000227390 54 8 -0.000562512 0.000367263 -0.000201221 55 1 -0.000067686 -0.000119855 0.000357000 56 8 -0.000729185 0.001030873 -0.000771210 57 1 0.000023810 0.000026045 -0.000035599 58 6 -0.000580872 0.000061165 -0.001848270 59 8 -0.001399767 -0.000161046 0.000159714 60 8 0.003068048 0.001451276 0.001150478 61 6 0.000454156 0.000332691 -0.000344839 62 1 -0.000051400 0.000153032 -0.000050208 63 1 -0.000143905 0.000037035 -0.000259950 64 1 -0.000025837 0.000105859 -0.000408369 65 6 0.000223878 -0.000304060 0.000176976 66 6 0.000526893 0.000070533 -0.000200454 67 6 0.000391648 0.000137360 0.000469057 68 6 -0.000236342 -0.000666577 -0.000482247 69 6 0.000198223 -0.000457866 -0.000016077 70 1 -0.000026677 -0.000172037 -0.000137165 71 1 0.000086115 0.000231350 -0.000181001 72 1 0.000345339 0.000097633 -0.000257028 73 1 0.000087563 0.000067935 0.000439065 74 1 0.000090043 -0.000200673 0.000378318 75 8 -0.000794296 0.000685924 -0.000591255 76 8 -0.000061489 0.000304892 0.000369211 77 1 0.000127067 -0.000032742 0.000175745 78 8 -0.000663490 -0.000955847 0.000063840 79 1 0.000789482 0.000580956 -0.000261455 80 8 -0.001935050 0.000277160 0.000602930 81 1 -0.000421296 0.000014244 -0.001504223 82 6 -0.000192936 -0.000170221 0.000217527 83 8 0.000149253 -0.000101402 -0.000586474 84 8 0.000480241 -0.000026100 0.000259318 85 6 -0.000245185 0.000284277 0.000337789 86 1 0.000062755 -0.000010135 -0.000019492 87 1 0.000123683 -0.000148306 -0.000120351 88 1 0.000058562 -0.000027350 -0.000035441 89 6 0.000366396 -0.001040788 -0.000607703 90 1 0.000030268 0.000499172 0.000152045 91 1 -0.000122081 0.000117514 -0.000190698 92 1 -0.000435202 -0.000257748 0.000089971 93 19 -0.000793002 0.001469415 0.001612332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115822 RMS 0.001043668 Leave Link 716 at Thu Oct 23 06:30:07 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016286419 RMS 0.001759299 Search for a local minimum. Step number 16 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17593D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 DE= -1.99D-03 DEPred=-3.82D-03 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.5000D-01 7.2773D-01 Trust test= 5.22D-01 RLast= 2.43D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00296 0.00302 0.00308 0.00364 Eigenvalues --- 0.00533 0.00559 0.00584 0.00738 0.00750 Eigenvalues --- 0.00786 0.00867 0.00923 0.00972 0.01222 Eigenvalues --- 0.01254 0.01273 0.01284 0.01374 0.01430 Eigenvalues --- 0.01500 0.01502 0.01516 0.01519 0.01548 Eigenvalues --- 0.01558 0.01570 0.01576 0.01595 0.01652 Eigenvalues --- 0.01662 0.01670 0.01685 0.01710 0.01729 Eigenvalues --- 0.01800 0.01900 0.01946 0.02077 0.02108 Eigenvalues --- 0.02195 0.02233 0.02343 0.02788 0.02876 Eigenvalues --- 0.03096 0.03212 0.03326 0.03417 0.03662 Eigenvalues --- 0.04083 0.04221 0.04263 0.04348 0.04361 Eigenvalues --- 0.04454 0.04624 0.04652 0.04714 0.04769 Eigenvalues --- 0.04830 0.04887 0.04898 0.04932 0.05059 Eigenvalues --- 0.05153 0.05234 0.05270 0.05322 0.05378 Eigenvalues --- 0.05472 0.05488 0.05593 0.05901 0.06081 Eigenvalues --- 0.06223 0.06339 0.06410 0.06501 0.06592 Eigenvalues --- 0.06674 0.06742 0.06776 0.06885 0.06905 Eigenvalues --- 0.07055 0.07234 0.07248 0.07301 0.07652 Eigenvalues --- 0.07838 0.08180 0.08192 0.08270 0.08439 Eigenvalues --- 0.09110 0.09274 0.09917 0.10062 0.10087 Eigenvalues --- 0.10188 0.10239 0.10328 0.10345 0.10523 Eigenvalues --- 0.10775 0.10801 0.10803 0.10821 0.11057 Eigenvalues --- 0.11455 0.12016 0.12178 0.12483 0.13201 Eigenvalues --- 0.14673 0.15040 0.15161 0.15585 0.15674 Eigenvalues --- 0.15858 0.15940 0.15947 0.15990 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16132 Eigenvalues --- 0.16182 0.16448 0.16917 0.17155 0.17789 Eigenvalues --- 0.17868 0.18454 0.18706 0.18866 0.19004 Eigenvalues --- 0.19370 0.19573 0.19738 0.20002 0.20186 Eigenvalues --- 0.20215 0.20513 0.21200 0.21896 0.23266 Eigenvalues --- 0.23761 0.23918 0.24245 0.24583 0.24677 Eigenvalues --- 0.24815 0.24872 0.24909 0.24977 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25068 0.25215 Eigenvalues --- 0.25306 0.25567 0.25870 0.26115 0.26314 Eigenvalues --- 0.26460 0.26588 0.26636 0.26671 0.26769 Eigenvalues --- 0.27633 0.28686 0.28889 0.29296 0.30638 Eigenvalues --- 0.30914 0.31163 0.31377 0.31474 0.31486 Eigenvalues --- 0.31495 0.31564 0.31588 0.31612 0.31671 Eigenvalues --- 0.31710 0.31768 0.31827 0.31937 0.31991 Eigenvalues --- 0.32029 0.32049 0.32116 0.32164 0.33260 Eigenvalues --- 0.33356 0.33556 0.33854 0.34078 0.34143 Eigenvalues --- 0.34163 0.34183 0.34223 0.34239 0.34363 Eigenvalues --- 0.34380 0.34460 0.34758 0.36085 0.38338 Eigenvalues --- 0.38849 0.39608 0.40069 0.40537 0.40804 Eigenvalues --- 0.40955 0.41323 0.42024 0.42373 0.42917 Eigenvalues --- 0.43318 0.43475 0.43729 0.43826 0.44026 Eigenvalues --- 0.44123 0.44314 0.44478 0.44838 0.44970 Eigenvalues --- 0.45273 0.45525 0.45803 0.46521 0.47061 Eigenvalues --- 0.48042 0.49926 0.51126 0.52867 0.54468 Eigenvalues --- 0.55386 0.55594 0.56352 0.56845 0.57542 Eigenvalues --- 0.57638 0.57703 0.57989 0.58067 0.58237 Eigenvalues --- 0.59612 0.67299 0.97441 0.98297 0.98415 Eigenvalues --- 1.01094 1.49428 7.69476 RFO step: Lambda=-7.41327209D-03 EMin= 1.85781016D-03 Quartic linear search produced a step of -0.08397. Iteration 1 RMS(Cart)= 0.20690078 RMS(Int)= 0.00678296 Iteration 2 RMS(Cart)= 0.02324527 RMS(Int)= 0.00017964 Iteration 3 RMS(Cart)= 0.00032214 RMS(Int)= 0.00014100 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014100 ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53352 0.00193 -0.00003 0.00640 0.00659 2.54012 R2 2.58390 -0.00332 -0.00002 -0.00128 -0.00130 2.58261 R3 2.86326 -0.00037 0.00017 0.00283 0.00300 2.86626 R4 2.90033 -0.00100 0.00068 -0.00689 -0.00646 2.89387 R5 2.06917 0.00029 0.00063 0.00097 0.00160 2.07077 R6 2.72037 -0.00464 -0.00046 -0.01123 -0.01192 2.70844 R7 2.64901 -0.00496 -0.00019 -0.01932 -0.01951 2.62950 R8 2.92469 -0.00059 0.00022 -0.00927 -0.00902 2.91567 R9 2.06898 -0.00011 0.00028 -0.00126 -0.00098 2.06800 R10 2.67362 -0.00037 -0.00022 -0.00117 -0.00139 2.67223 R11 2.84530 0.00153 -0.00004 -0.00021 0.00000 2.84530 R12 2.07431 -0.00005 0.00024 -0.00117 -0.00093 2.07338 R13 2.70000 0.00016 -0.00019 0.00075 0.00057 2.70056 R14 2.04275 -0.00019 0.00030 -0.00336 -0.00306 2.03969 R15 2.71154 -0.00297 -0.00014 -0.01122 -0.01136 2.70019 R16 1.83416 -0.00029 -0.00023 0.00000 -0.00023 1.83393 R17 1.83518 0.00000 -0.00023 0.00066 0.00043 1.83561 R18 2.53487 -0.00254 -0.00031 -0.02035 -0.02066 2.51421 R19 2.30113 -0.00098 -0.00019 0.00039 0.00020 2.30134 R20 2.72314 -0.00172 -0.00026 -0.00079 -0.00105 2.72208 R21 2.06553 0.00032 0.00010 -0.00017 -0.00007 2.06546 R22 2.05982 0.00106 0.00001 0.00274 0.00275 2.06257 R23 2.05950 0.00001 0.00002 -0.00086 -0.00084 2.05866 R24 2.90234 -0.00077 0.00064 -0.00426 -0.00360 2.89874 R25 2.07211 -0.00038 0.00035 -0.00202 -0.00166 2.07045 R26 2.70021 -0.00220 0.00036 -0.00789 -0.00755 2.69266 R27 2.88756 0.00162 0.00129 0.00168 0.00297 2.89053 R28 2.88697 0.00162 0.00017 0.00395 0.00408 2.89105 R29 2.07141 0.00036 0.00049 0.00110 0.00159 2.07301 R30 2.68715 -0.00124 0.00006 0.00052 0.00053 2.68768 R31 2.63327 -0.00130 0.00017 -0.00743 -0.00726 2.62602 R32 2.96097 -0.00152 0.00014 -0.00439 -0.00422 2.95675 R33 2.07981 -0.00055 0.00011 -0.00222 -0.00210 2.07771 R34 2.66598 -0.00035 -0.00005 -0.00239 -0.00244 2.66354 R35 2.94255 -0.00212 -0.00051 -0.01332 -0.01377 2.92878 R36 2.06892 -0.00032 0.00029 -0.00147 -0.00118 2.06774 R37 2.68130 0.00040 -0.00028 -0.00011 -0.00039 2.68091 R38 2.06976 -0.00039 0.00030 -0.00139 -0.00109 2.06868 R39 2.71246 0.00010 0.00016 0.00471 0.00487 2.71733 R40 1.84779 -0.00093 -0.00022 -0.00092 -0.00113 1.84665 R41 1.83195 0.00033 -0.00005 0.00168 0.00163 1.83358 R42 2.57457 -0.00307 -0.00028 -0.00742 -0.00770 2.56687 R43 2.27924 -0.00176 -0.00031 -0.00030 -0.00061 2.27862 R44 2.73827 -0.00061 -0.00014 0.00473 0.00459 2.74286 R45 2.90855 0.00237 0.00064 0.00136 0.00205 2.91061 R46 2.08148 -0.00011 0.00010 -0.00172 -0.00162 2.07986 R47 2.70133 0.00000 0.00015 0.00150 0.00165 2.70298 R48 2.89825 0.00261 0.00079 0.00877 0.00957 2.90781 R49 2.92114 0.00014 0.00024 -0.00017 0.00006 2.92120 R50 2.05468 -0.00013 0.00077 -0.00530 -0.00453 2.05015 R51 2.72626 -0.00158 -0.00033 -0.00254 -0.00290 2.72336 R52 2.64849 -0.00274 -0.00043 -0.00865 -0.00908 2.63940 R53 2.95806 0.00045 -0.00019 0.00422 0.00400 2.96206 R54 2.08140 -0.00007 0.00027 -0.00143 -0.00116 2.08025 R55 2.67190 -0.00057 -0.00017 0.00055 0.00038 2.67228 R56 2.89456 -0.00037 0.00062 -0.00083 -0.00020 2.89436 R57 2.07511 0.00004 0.00030 -0.00099 -0.00069 2.07442 R58 2.69698 -0.00061 -0.00018 -0.00152 -0.00170 2.69529 R59 2.06139 -0.00013 0.00031 -0.00151 -0.00121 2.06019 R60 2.70182 -0.00067 -0.00048 -0.00081 -0.00129 2.70053 R61 1.84312 0.00022 -0.00017 0.00067 0.00049 1.84361 R62 1.83408 0.00000 -0.00017 0.00038 0.00021 1.83428 R63 2.55564 -0.00031 -0.00039 -0.01145 -0.01184 2.54379 R64 2.28514 -0.00327 -0.00006 -0.00401 -0.00406 2.28108 R65 6.20722 0.00161 -0.00045 0.03777 0.03732 6.24454 R66 2.73438 0.00006 -0.00024 0.00527 0.00503 2.73941 R67 2.06591 -0.00008 0.00005 -0.00047 -0.00042 2.06549 R68 2.06007 0.00004 -0.00002 -0.00086 -0.00088 2.05919 R69 2.05915 -0.00042 0.00008 -0.00173 -0.00165 2.05750 R70 2.89960 0.00013 0.00053 -0.00034 0.00019 2.89979 R71 2.07881 -0.00008 0.00021 -0.00180 -0.00159 2.07723 R72 2.70127 0.00052 -0.00004 0.00228 0.00225 2.70352 R73 2.90051 0.00041 0.00040 0.00388 0.00428 2.90479 R74 2.90623 0.00043 0.00032 -0.00162 -0.00130 2.90493 R75 2.07010 -0.00024 0.00020 -0.00185 -0.00165 2.06845 R76 2.67648 -0.00017 -0.00027 -0.00387 -0.00412 2.67236 R77 2.66860 0.00050 -0.00016 0.00435 0.00419 2.67280 R78 2.89958 0.00036 0.00054 0.00269 0.00322 2.90280 R79 2.06403 0.00023 0.00038 0.00074 0.00112 2.06515 R80 2.67718 -0.00040 -0.00016 -0.00265 -0.00281 2.67437 R81 2.91748 0.00033 -0.00039 -0.00609 -0.00650 2.91098 R82 2.07481 -0.00026 0.00027 -0.00247 -0.00220 2.07261 R83 2.70772 0.00244 0.00042 -0.00323 -0.00281 2.70491 R84 2.07443 -0.00004 0.00021 -0.00106 -0.00085 2.07358 R85 1.83436 0.00018 -0.00019 0.00092 0.00073 1.83509 R86 1.84001 -0.00025 -0.00023 0.00020 -0.00003 1.83998 R87 1.84644 -0.00088 -0.00025 0.00114 0.00089 1.84733 R88 2.51877 -0.00004 0.00001 -0.00344 -0.00344 2.51533 R89 2.29674 -0.00022 0.00002 -0.00001 0.00001 2.29675 R90 2.73094 -0.00010 0.00006 0.00505 0.00511 2.73606 R91 2.06404 0.00002 0.00000 -0.00049 -0.00049 2.06355 R92 2.05810 -0.00002 -0.00002 -0.00074 -0.00076 2.05734 R93 2.06418 0.00002 0.00000 -0.00053 -0.00053 2.06365 R94 2.06146 0.00034 0.00009 0.00093 0.00102 2.06248 R95 2.06369 0.00018 0.00006 -0.00112 -0.00105 2.06264 R96 2.06206 0.00043 0.00015 0.00055 0.00070 2.06276 A1 2.15667 -0.00091 0.00026 -0.00367 -0.00409 2.15258 A2 2.25375 0.00298 0.00010 0.00126 0.00168 2.25543 A3 1.86890 -0.00207 -0.00040 0.00290 0.00284 1.87175 A4 1.89734 0.00019 -0.00018 0.00258 0.00263 1.89997 A5 1.97632 0.00203 0.00032 -0.00761 -0.00866 1.96766 A6 1.99890 0.00608 0.00096 0.00219 0.00346 2.00236 A7 1.87227 -0.00014 -0.00006 0.00632 0.00668 1.87895 A8 1.96764 -0.00120 -0.00027 0.00266 0.00220 1.96985 A9 1.74517 -0.00772 -0.00085 -0.00665 -0.00699 1.73819 A10 1.90372 -0.00154 0.00024 -0.01271 -0.01316 1.89056 A11 1.88079 0.00069 -0.00018 0.00430 0.00449 1.88528 A12 1.96397 0.00064 0.00027 0.00037 0.00059 1.96456 A13 1.88583 0.00083 -0.00005 0.00333 0.00345 1.88928 A14 1.97414 -0.00027 -0.00027 -0.00321 -0.00325 1.97089 A15 1.85092 -0.00023 -0.00004 0.00927 0.00908 1.86000 A16 1.92659 -0.00076 -0.00007 -0.00595 -0.00619 1.92040 A17 1.87416 0.00014 -0.00006 0.00201 0.00198 1.87614 A18 1.93071 0.00024 -0.00008 0.00234 0.00234 1.93306 A19 1.90752 0.00031 0.00008 0.00122 0.00156 1.90907 A20 1.87968 0.00023 0.00013 0.00049 0.00046 1.88014 A21 1.94554 -0.00017 0.00000 -0.00026 -0.00030 1.94525 A22 2.09669 -0.00003 -0.00019 0.00707 0.00646 2.10315 A23 2.11150 0.00041 -0.00026 0.00078 0.00073 2.11223 A24 2.07441 -0.00038 0.00045 -0.00796 -0.00731 2.06709 A25 2.11074 0.00043 0.00010 -0.01041 -0.01202 2.09871 A26 2.19680 0.01025 0.00034 -0.01799 -0.01765 2.17915 A27 1.89682 -0.00093 -0.00064 -0.00705 -0.00769 1.88913 A28 1.89438 -0.00014 -0.00049 0.00001 -0.00048 1.89390 A29 2.13311 -0.00160 -0.00029 0.00821 0.00786 2.14097 A30 2.08408 0.00122 0.00044 -0.00657 -0.00620 2.07788 A31 2.06338 0.00035 -0.00018 -0.00023 -0.00047 2.06291 A32 2.20034 -0.00132 -0.00113 0.00940 0.00826 2.20860 A33 1.94341 0.00028 -0.00026 0.00262 0.00235 1.94576 A34 1.94636 -0.00133 0.00013 -0.01431 -0.01420 1.93216 A35 1.82559 0.00003 -0.00023 -0.00125 -0.00151 1.82408 A36 1.92407 0.00046 -0.00007 0.00768 0.00761 1.93168 A37 1.91863 0.00030 0.00003 0.00623 0.00625 1.92488 A38 1.90312 0.00025 0.00040 -0.00131 -0.00095 1.90217 A39 1.89302 0.00067 -0.00033 0.00211 0.00173 1.89474 A40 1.92065 -0.00413 -0.00007 -0.00682 -0.00681 1.91385 A41 1.99831 0.00041 0.00129 -0.02788 -0.02652 1.97179 A42 1.92025 0.00272 0.00013 0.00707 0.00710 1.92735 A43 1.84186 -0.00072 -0.00092 0.00397 0.00284 1.84470 A44 1.88777 0.00138 -0.00015 0.02289 0.02262 1.91039 A45 1.83916 -0.00187 -0.00090 -0.00285 -0.00375 1.83541 A46 1.97263 0.00317 0.00030 0.01564 0.01588 1.98851 A47 2.07583 0.00600 0.00088 0.01391 0.01488 2.09071 A48 1.91934 -0.00084 0.00010 -0.01135 -0.01125 1.90809 A49 1.77978 -0.00289 -0.00041 0.00494 0.00441 1.78419 A50 1.86416 -0.00444 -0.00010 -0.02264 -0.02279 1.84137 A51 1.87986 -0.00295 -0.00008 0.00027 0.00008 1.87993 A52 1.86621 0.00055 -0.00009 -0.00007 -0.00014 1.86606 A53 1.97933 0.00182 0.00058 0.00516 0.00578 1.98512 A54 1.88410 -0.00070 -0.00024 -0.00460 -0.00481 1.87929 A55 1.91650 0.00210 -0.00004 0.00180 0.00177 1.91827 A56 1.93441 -0.00103 -0.00017 -0.00299 -0.00318 1.93123 A57 1.97383 -0.00143 0.00048 -0.00527 -0.00485 1.96898 A58 1.85324 0.00170 -0.00031 -0.00048 -0.00082 1.85242 A59 1.97241 -0.00032 0.00033 0.00602 0.00620 1.97861 A60 1.85531 0.00022 -0.00034 0.00598 0.00569 1.86100 A61 1.95566 0.00012 -0.00033 -0.01748 -0.01778 1.93788 A62 1.84090 -0.00003 0.00010 0.01400 0.01410 1.85500 A63 1.80607 -0.00282 0.00073 -0.00064 0.00032 1.80639 A64 2.00630 -0.00552 -0.00087 -0.02757 -0.02846 1.97784 A65 1.92928 0.00528 0.00044 0.01234 0.01263 1.94190 A66 1.85830 0.00519 0.00040 0.02241 0.02282 1.88113 A67 1.93977 -0.00120 -0.00011 -0.00131 -0.00145 1.93832 A68 1.92000 -0.00104 -0.00051 -0.00427 -0.00487 1.91514 A69 2.04252 0.00028 0.00032 0.00034 0.00043 2.04295 A70 2.20414 0.01629 0.00061 -0.01790 -0.01729 2.18685 A71 1.85911 -0.00167 -0.00060 -0.01132 -0.01192 1.84718 A72 1.89804 -0.00002 -0.00042 -0.00125 -0.00167 1.89637 A73 1.98456 0.00283 0.00173 -0.00101 0.00072 1.98528 A74 2.13194 0.00144 0.00092 0.00269 0.00361 2.13555 A75 2.16668 -0.00426 -0.00264 -0.00167 -0.00432 2.16235 A76 1.98958 -0.00288 -0.00144 -0.00228 -0.00372 1.98586 A77 1.89581 -0.00153 -0.00068 -0.01753 -0.01819 1.87762 A78 1.89451 -0.00151 0.00009 0.00408 0.00396 1.89847 A79 2.00064 0.00352 0.00087 0.00296 0.00374 2.00438 A80 1.92226 0.00177 -0.00026 -0.00556 -0.00580 1.91646 A81 1.88656 -0.00139 -0.00031 -0.00064 -0.00098 1.88558 A82 1.86354 -0.00076 0.00026 0.01683 0.01703 1.88057 A83 1.90229 0.00046 0.00029 -0.00015 0.00020 1.90249 A84 1.96963 0.00026 -0.00004 0.00130 0.00120 1.97083 A85 1.94646 0.00264 0.00010 0.00072 0.00076 1.94722 A86 1.90104 -0.00029 -0.00001 -0.00366 -0.00370 1.89734 A87 1.92580 -0.00200 -0.00010 -0.00335 -0.00345 1.92235 A88 1.81717 -0.00124 -0.00028 0.00506 0.00485 1.82202 A89 1.96564 -0.00034 -0.00012 0.00818 0.00807 1.97371 A90 1.85533 0.00030 0.00028 -0.00085 -0.00062 1.85471 A91 1.93712 -0.00033 -0.00007 -0.00681 -0.00686 1.93026 A92 1.88876 -0.00056 0.00013 0.00248 0.00264 1.89141 A93 1.87940 0.00081 -0.00036 -0.00310 -0.00351 1.87589 A94 1.93779 0.00008 0.00017 0.00044 0.00061 1.93840 A95 1.93298 -0.00063 -0.00021 -0.00442 -0.00467 1.92832 A96 1.85766 0.00042 -0.00006 -0.01509 -0.01517 1.84249 A97 1.98086 0.00069 -0.00005 0.01484 0.01483 1.99570 A98 1.89271 0.00077 0.00049 0.00406 0.00446 1.89717 A99 1.86851 -0.00099 0.00009 -0.00091 -0.00081 1.86769 A100 1.93014 -0.00024 -0.00023 0.00135 0.00117 1.93132 A101 1.85520 0.00142 0.00019 0.01194 0.01212 1.86731 A102 1.86382 -0.00397 0.00004 0.00433 0.00443 1.86825 A103 1.95688 0.00208 0.00005 -0.01718 -0.01713 1.93975 A104 1.83716 0.00049 -0.00070 -0.01016 -0.01084 1.82632 A105 1.96472 -0.00088 0.00051 0.00115 0.00172 1.96644 A106 1.97666 0.00066 -0.00013 0.01071 0.01055 1.98722 A107 2.03350 0.00088 -0.00038 -0.01090 -0.01140 2.02209 A108 2.03564 -0.00582 -0.00170 0.00038 -0.00132 2.03432 A109 1.85529 -0.00056 -0.00003 -0.00690 -0.00693 1.84837 A110 1.89686 -0.00007 -0.00022 0.00111 0.00088 1.89774 A111 2.05256 0.00295 0.00053 0.00535 0.00586 2.05842 A112 2.14010 0.00013 0.00039 -0.00599 -0.00561 2.13449 A113 1.49706 0.00440 0.00053 -0.00685 -0.00636 1.49070 A114 2.08951 -0.00302 -0.00088 0.00107 0.00018 2.08969 A115 1.59166 -0.00247 -0.00002 0.02125 0.02121 1.61287 A116 1.58225 -0.00057 0.00068 -0.00486 -0.00420 1.57805 A117 2.14939 0.00137 0.00019 0.00046 0.00065 2.15004 A118 1.93895 -0.00004 -0.00004 -0.00483 -0.00489 1.93407 A119 1.83090 -0.00038 -0.00033 -0.00257 -0.00291 1.82799 A120 1.93788 0.00022 -0.00014 -0.00025 -0.00040 1.93748 A121 1.90881 -0.00009 0.00016 -0.00179 -0.00165 1.90716 A122 1.91261 0.00007 0.00011 0.00236 0.00247 1.91508 A123 1.93343 0.00020 0.00024 0.00692 0.00715 1.94059 A124 1.89851 0.00000 -0.00001 -0.00040 -0.00040 1.89811 A125 1.94536 -0.00061 0.00025 -0.00301 -0.00282 1.94254 A126 1.95699 0.00068 0.00009 0.00478 0.00489 1.96189 A127 1.91308 0.00025 -0.00008 0.00103 0.00095 1.91402 A128 1.87567 -0.00031 -0.00003 -0.00225 -0.00229 1.87338 A129 1.87269 -0.00001 -0.00023 -0.00014 -0.00033 1.87236 A130 1.93353 0.00020 -0.00001 -0.00087 -0.00086 1.93267 A131 1.95612 -0.00049 0.00004 -0.00457 -0.00460 1.95153 A132 1.84395 0.00029 0.00046 0.00052 0.00099 1.84494 A133 1.82262 0.00000 -0.00009 0.00606 0.00600 1.82863 A134 1.94402 -0.00033 0.00008 -0.00875 -0.00869 1.93533 A135 1.96620 0.00031 -0.00050 0.00725 0.00677 1.97297 A136 1.89823 0.00041 -0.00002 0.00087 0.00078 1.89901 A137 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0.01253 0.01192 -1.09539 D200 -3.13896 0.00023 -0.00042 0.01474 0.01431 -3.12465 D201 3.07113 -0.00038 0.00037 -0.01874 -0.01838 3.05275 D202 -0.11072 -0.00030 0.00062 -0.01710 -0.01649 -0.12722 D203 -1.12661 -0.00017 0.00040 -0.01786 -0.01746 -1.14407 D204 1.97472 -0.00009 0.00064 -0.01622 -0.01558 1.95914 D205 0.92955 -0.00004 0.00017 -0.01789 -0.01771 0.91184 D206 -2.25231 0.00004 0.00041 -0.01625 -0.01582 -2.26813 D207 2.98237 0.00004 0.00011 0.01279 0.01288 2.99525 D208 0.92811 -0.00002 0.00019 0.01783 0.01802 0.94613 D209 -1.11157 0.00001 0.00037 0.00836 0.00872 -1.10285 D210 0.95426 0.00022 0.00020 0.00864 0.00881 0.96307 D211 -1.10001 0.00017 0.00029 0.01368 0.01396 -1.08605 D212 -3.13968 0.00020 0.00046 0.00421 0.00466 -3.13502 D213 -1.19328 -0.00007 0.00048 0.00209 0.00256 -1.19072 D214 3.03565 -0.00012 0.00057 0.00712 0.00770 3.04335 D215 0.99597 -0.00009 0.00074 -0.00234 -0.00160 0.99437 D216 -0.95653 -0.00028 0.00016 -0.02264 -0.02246 -0.97899 D217 -3.05062 -0.00026 0.00020 -0.02290 -0.02267 -3.07329 D218 1.12034 -0.00003 0.00043 -0.02015 -0.01973 1.10062 D219 -2.95068 -0.00019 -0.00011 -0.00453 -0.00467 -2.95536 D220 -0.84999 0.00005 0.00021 -0.01011 -0.00989 -0.85988 D221 1.19139 0.00003 -0.00017 -0.00356 -0.00372 1.18766 D222 -1.01654 0.00024 -0.00014 0.01291 0.01281 -1.00373 D223 1.01044 -0.00008 -0.00035 0.01452 0.01417 1.02462 D224 3.09864 0.00026 0.00074 0.01584 0.01661 3.11525 D225 1.03649 0.00025 -0.00019 0.00916 0.00897 1.04546 D226 3.06347 -0.00007 -0.00040 0.01076 0.01034 3.07381 D227 -1.13152 0.00027 0.00069 0.01209 0.01277 -1.11874 D228 3.08573 0.00019 -0.00007 0.01325 0.01320 3.09893 D229 -1.17048 -0.00012 -0.00027 0.01485 0.01457 -1.15591 D230 0.91773 0.00021 0.00081 0.01618 0.01700 0.93473 D231 -0.90426 0.00040 -0.00056 0.04917 0.04864 -0.85562 D232 1.24526 0.00072 -0.00051 0.04804 0.04751 1.29277 D233 -2.96597 0.00057 -0.00041 0.04550 0.04507 -2.92089 D234 -0.99006 -0.00069 -0.00086 -0.02280 -0.02364 -1.01370 D235 1.04423 -0.00036 -0.00022 -0.02043 -0.02067 1.02356 D236 3.12305 -0.00005 0.00031 -0.01867 -0.01838 3.10466 D237 -3.04216 -0.00030 -0.00079 -0.02281 -0.02355 -3.06571 D238 -1.00787 0.00003 -0.00015 -0.02043 -0.02058 -1.02845 D239 1.07096 0.00034 0.00039 -0.01867 -0.01830 1.05266 D240 1.17099 -0.00091 -0.00111 -0.02683 -0.02791 1.14308 D241 -3.07791 -0.00058 -0.00046 -0.02445 -0.02494 -3.10285 D242 -0.99909 -0.00027 0.00007 -0.02270 -0.02265 -1.02174 D243 -1.56519 0.00008 0.00027 -0.01173 -0.01147 -1.57666 D244 2.58386 0.00054 0.00080 -0.01345 -0.01263 2.57123 D245 0.53005 0.00013 0.00099 -0.01457 -0.01358 0.51647 D246 3.13740 0.00004 0.00012 -0.00057 -0.00045 3.13695 D247 0.03605 -0.00007 -0.00013 -0.00225 -0.00238 0.03367 D248 1.04646 -0.00001 0.00001 0.00057 0.00058 1.04704 D249 3.13159 0.00002 -0.00006 0.00212 0.00206 3.13365 D250 -1.06389 0.00007 -0.00013 0.00423 0.00410 -1.05979 Item Value Threshold Converged? Maximum Force 0.016286 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 1.389630 0.001800 NO RMS Displacement 0.215547 0.001200 NO Predicted change in Energy=-5.805292D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:30:07 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.518993 0.146493 2.665116 2 6 0 -3.926264 -0.996532 0.562032 3 6 0 -5.374987 -0.515660 0.684768 4 6 0 -5.807522 -0.650661 2.159642 5 6 0 -4.798436 0.016449 3.056159 6 1 0 -6.003657 -1.177636 0.081332 7 1 0 -6.777334 -0.148738 2.266221 8 1 0 -5.119017 0.351565 4.030806 9 1 0 -3.889520 -2.069696 0.780568 10 8 0 -3.043789 -0.335916 1.478012 11 8 0 -3.303478 -0.667529 -0.638003 12 8 0 -5.558228 0.790307 0.174368 13 1 0 -4.875640 1.364444 0.556814 14 8 0 -5.886005 -2.025795 2.540564 15 1 0 -6.754170 -2.370561 2.274160 16 6 0 -2.334285 0.705041 3.429998 17 8 0 -2.458810 1.654563 4.353593 18 8 0 -1.214221 0.316284 3.151798 19 6 0 -3.691190 2.179007 4.883814 20 1 0 -4.385931 2.452835 4.085698 21 1 0 -4.152245 1.464109 5.567661 22 1 0 -3.392417 3.063889 5.444619 23 6 0 -2.986262 -0.204040 -2.896871 24 6 0 -1.055784 -1.345820 -1.966222 25 6 0 -1.661153 -2.670437 -2.434674 26 6 0 -3.208408 -2.590340 -2.216277 27 6 0 -3.700169 -1.150122 -1.923084 28 1 0 -3.177279 -0.547216 -3.919690 29 1 0 -1.270250 -3.453818 -1.769578 30 1 0 -3.665249 -2.890288 -3.164226 31 1 0 -4.786350 -1.097716 -2.048884 32 1 0 -1.287077 -1.287424 -0.895486 33 8 0 -1.587432 -0.203282 -2.625597 34 8 0 0.323125 -1.174048 -1.979231 35 8 0 -1.381813 -2.977047 -3.781745 36 1 0 -0.474824 -3.340693 -3.789910 37 8 0 -3.686515 -3.500514 -1.238710 38 1 0 -3.099373 -3.463921 -0.467099 39 6 0 -3.518019 1.228825 -2.835114 40 8 0 -2.863759 2.017142 -1.943177 41 8 0 -4.434678 1.607125 -3.521093 42 6 0 1.982531 0.173848 -3.058033 43 6 0 2.738221 -0.819607 -0.969295 44 6 0 3.177075 -1.975715 -1.896882 45 6 0 2.161566 -2.250747 -3.058784 46 6 0 1.141659 -1.112566 -3.159877 47 1 0 2.880651 0.033924 -3.678640 48 1 0 3.232085 -2.874823 -1.264126 49 1 0 2.762385 -2.267559 -3.977343 50 1 0 0.532042 -1.145646 -4.063103 51 1 0 1.892544 -1.146329 -0.373416 52 8 0 2.362329 0.368692 -1.692856 53 8 0 3.780817 -0.404542 -0.137719 54 8 0 4.430602 -1.691843 -2.486621 55 1 0 5.051037 -1.559922 -1.745373 56 8 0 1.422188 -3.462379 -2.918945 57 1 0 2.022029 -4.211925 -3.062320 58 6 0 1.269271 1.451731 -3.533454 59 8 0 1.861536 2.634545 -3.284041 60 8 0 0.193697 1.424419 -4.080693 61 6 0 3.291882 2.782770 -3.100796 62 1 0 3.840983 2.148194 -3.801132 63 1 0 3.493651 3.828952 -3.329233 64 1 0 3.581868 2.539907 -2.079830 65 6 0 4.989333 -0.351299 1.896351 66 6 0 4.346586 1.916731 2.327544 67 6 0 2.944321 1.681743 1.743175 68 6 0 2.568726 0.204784 1.935829 69 6 0 3.633111 -0.678026 1.257126 70 1 0 4.953806 -0.625489 2.960233 71 1 0 2.981711 1.887993 0.670634 72 1 0 2.595908 -0.032489 3.006289 73 1 0 3.399485 -1.738021 1.417982 74 1 0 4.707740 2.919213 2.077163 75 8 0 5.303173 1.038545 1.767586 76 8 0 4.208488 1.765451 3.727017 77 1 0 5.025666 2.069224 4.154750 78 8 0 1.983063 2.563039 2.292846 79 1 0 2.091572 2.527460 3.259804 80 8 0 1.253527 -0.065052 1.439563 81 1 0 0.623971 0.073453 2.174485 82 6 0 6.143388 -1.140989 1.258092 83 8 0 7.311250 -0.750187 1.763154 84 8 0 6.006953 -2.028125 0.438613 85 6 0 8.481530 -1.426759 1.244515 86 1 0 8.555302 -1.271774 0.166105 87 1 0 9.326997 -0.974954 1.760578 88 1 0 8.420013 -2.496492 1.455297 89 6 0 -3.368080 3.376868 -1.883644 90 1 0 -2.797457 3.867823 -1.093363 91 1 0 -3.209399 3.879503 -2.839446 92 1 0 -4.435219 3.370469 -1.654101 93 19 0 -0.206811 1.409298 -0.577290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0709386 0.0384996 0.0317507 Leave Link 202 at Thu Oct 23 06:30:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9259.2325055316 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:30:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.60D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 836 836 836 836 842 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:30:10 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:30:11 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.003651 0.030027 -0.015206 Rot= 0.999997 0.001593 0.001555 0.001011 Ang= 0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81502491131 Leave Link 401 at Thu Oct 23 06:30:30 2014, MaxMem= 1048576000 cpu: 154.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.88196745528 DIIS: error= 9.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.88196745528 IErMin= 1 ErrMin= 9.22D-03 ErrMax= 9.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-02 BMatP= 8.01D-02 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.39D-04 MaxDP=6.54D-02 OVMax= 8.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.38D-04 CP: 9.98D-01 E= -3496.03476488334 Delta-E= -0.152797428062 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03476488334 IErMin= 2 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-03 BMatP= 8.01D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: -0.197D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.102D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.24D-02 DE=-1.53D-01 OVMax= 2.32D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 9.98D-01 1.05D+00 E= -3496.03271527415 Delta-E= 0.002049609187 Rises=F Damp=F DIIS: error= 4.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03476488334 IErMin= 2 ErrMin= 1.81D-03 ErrMax= 4.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-03 BMatP= 3.20D-03 IDIUse=3 WtCom= 1.29D-01 WtEn= 8.71D-01 Coeff-Com: -0.498D-01 0.650D+00 0.399D+00 Coeff-En: 0.000D+00 0.622D+00 0.378D+00 Coeff: -0.644D-02 0.626D+00 0.381D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.75D-05 MaxDP=1.54D-02 DE= 2.05D-03 OVMax= 1.49D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.29D-05 CP: 9.98D-01 1.08D+00 4.29D-01 E= -3496.03819562898 Delta-E= -0.005480354825 Rises=F Damp=F DIIS: error= 5.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03819562898 IErMin= 4 ErrMin= 5.63D-04 ErrMax= 5.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 3.20D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 Coeff-Com: -0.217D-01 0.224D+00 0.192D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.223D+00 0.191D+00 0.608D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.95D-03 DE=-5.48D-03 OVMax= 3.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 9.98D-01 1.08D+00 4.77D-01 7.71D-01 E= -3496.03829256800 Delta-E= -0.000096939024 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03829256800 IErMin= 5 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: -0.709D-02 0.568D-01 0.727D-01 0.421D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: -0.707D-02 0.567D-01 0.724D-01 0.421D+00 0.457D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=1.34D-03 DE=-9.69D-05 OVMax= 1.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.64D-06 CP: 9.98D-01 1.08D+00 4.76D-01 8.61D-01 6.18D-01 E= -3496.03834186723 Delta-E= -0.000049299222 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03834186723 IErMin= 6 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 6.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-03-0.230D-02 0.936D-02 0.118D+00 0.206D+00 0.669D+00 Coeff: -0.632D-03-0.230D-02 0.936D-02 0.118D+00 0.206D+00 0.669D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=2.79D-04 DE=-4.93D-05 OVMax= 4.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 9.98D-01 1.09D+00 4.80D-01 8.81D-01 6.64D-01 CP: 7.35D-01 E= -3496.03834352964 Delta-E= -0.000001662413 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03834352964 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.861D-02-0.373D-02 0.169D-01 0.621D-01 0.386D+00 Coeff-Com: 0.547D+00 Coeff: 0.489D-03-0.861D-02-0.373D-02 0.169D-01 0.621D-01 0.386D+00 Coeff: 0.547D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.55D-07 MaxDP=1.33D-04 DE=-1.66D-06 OVMax= 2.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 9.98D-01 1.09D+00 4.81D-01 8.86D-01 6.71D-01 CP: 8.15D-01 6.48D-01 E= -3496.03834394421 Delta-E= -0.000000414568 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03834394421 IErMin= 8 ErrMin= 7.89D-06 ErrMax= 7.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-08 BMatP= 5.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.521D-02-0.331D-02-0.861D-03 0.190D-01 0.175D+00 Coeff-Com: 0.333D+00 0.482D+00 Coeff: 0.368D-03-0.521D-02-0.331D-02-0.861D-03 0.190D-01 0.175D+00 Coeff: 0.333D+00 0.482D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=4.74D-05 DE=-4.15D-07 OVMax= 1.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 9.98D-01 1.09D+00 4.80D-01 8.87D-01 6.75D-01 CP: 8.32D-01 7.12D-01 6.58D-01 E= -3496.03834399869 Delta-E= -0.000000054484 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03834399869 IErMin= 9 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-09 BMatP= 6.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-04-0.974D-03-0.104D-02-0.427D-02-0.276D-02 0.158D-01 Coeff-Com: 0.703D-01 0.272D+00 0.651D+00 Coeff: 0.950D-04-0.974D-03-0.104D-02-0.427D-02-0.276D-02 0.158D-01 Coeff: 0.703D-01 0.272D+00 0.651D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.79D-05 DE=-5.45D-08 OVMax= 3.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.28D-08 CP: 9.98D-01 1.09D+00 4.81D-01 8.87D-01 6.77D-01 CP: 8.36D-01 7.30D-01 7.62D-01 7.79D-01 E= -3496.03834400555 Delta-E= -0.000000006858 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03834400555 IErMin=10 ErrMin= 6.05D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 7.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-05 0.114D-03-0.139D-03-0.203D-02-0.348D-02-0.113D-01 Coeff-Com: -0.186D-02 0.829D-01 0.333D+00 0.603D+00 Coeff: 0.645D-05 0.114D-03-0.139D-03-0.203D-02-0.348D-02-0.113D-01 Coeff: -0.186D-02 0.829D-01 0.333D+00 0.603D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=4.89D-06 DE=-6.86D-09 OVMax= 9.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 9.98D-01 1.09D+00 4.81D-01 8.87D-01 6.77D-01 CP: 8.36D-01 7.36D-01 7.76D-01 8.49D-01 7.17D-01 E= -3496.03834400599 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03834400599 IErMin=11 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 8.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-05 0.185D-03 0.311D-04-0.814D-03-0.188D-02-0.863D-02 Coeff-Com: -0.899D-02 0.208D-01 0.134D+00 0.378D+00 0.488D+00 Coeff: -0.675D-05 0.185D-03 0.311D-04-0.814D-03-0.188D-02-0.863D-02 Coeff: -0.899D-02 0.208D-01 0.134D+00 0.378D+00 0.488D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=2.13D-06 DE=-4.42D-10 OVMax= 3.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 9.98D-01 1.09D+00 4.81D-01 8.88D-01 6.77D-01 CP: 8.36D-01 7.36D-01 7.84D-01 8.57D-01 7.56D-01 CP: 5.99D-01 E= -3496.03834400591 Delta-E= 0.000000000082 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.03834400599 IErMin=12 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-05 0.964D-04 0.362D-04-0.233D-03-0.690D-03-0.372D-02 Coeff-Com: -0.519D-02 0.135D-02 0.360D-01 0.148D+00 0.297D+00 0.527D+00 Coeff: -0.487D-05 0.964D-04 0.362D-04-0.233D-03-0.690D-03-0.372D-02 Coeff: -0.519D-02 0.135D-02 0.360D-01 0.148D+00 0.297D+00 0.527D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=7.24D-07 DE= 8.19D-11 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -3496.03834401 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0075 KE= 3.470085487868D+03 PE=-2.668973151430D+04 EE= 1.046437517689D+04 Leave Link 502 at Thu Oct 23 06:36:20 2014, MaxMem= 1048576000 cpu: 2793.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:36:21 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:36:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:37:49 2014, MaxMem= 1048576000 cpu: 703.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.65501830D-01 8.85288424D-01 2.63729455D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002321135 -0.004016933 0.002246906 2 6 -0.003086100 -0.004177417 0.003738027 3 6 0.000791565 -0.001335799 -0.000122242 4 6 -0.000634933 0.000426246 -0.000548840 5 6 0.000022122 0.001415412 -0.000577065 6 1 -0.000403551 0.000918215 -0.001049680 7 1 -0.000273086 0.000172930 0.000475691 8 1 -0.000487507 -0.001537461 -0.000165556 9 1 -0.001117257 0.001253978 0.001395563 10 8 -0.000548361 0.005783851 -0.000385552 11 8 0.001331445 0.002912448 -0.002015829 12 8 -0.000037088 0.000722658 0.000412862 13 1 -0.000060342 -0.000173234 0.000092219 14 8 -0.000290200 0.000117976 0.000850818 15 1 0.000206011 0.000081053 -0.000291381 16 6 0.001045143 -0.004909590 -0.006132585 17 8 -0.003080281 0.002178880 0.007011843 18 8 0.001871459 0.001886600 -0.001929111 19 6 0.002258206 0.002240223 -0.001958993 20 1 0.000432861 0.000485708 0.000610775 21 1 0.000009497 -0.001193608 0.000562047 22 1 -0.000409205 0.000765130 -0.000231220 23 6 0.001615379 0.001616074 -0.000605599 24 6 0.000366349 0.003024586 0.003910247 25 6 -0.001502399 0.001341998 0.001482489 26 6 0.001225348 0.000740189 -0.002334727 27 6 -0.002294274 -0.001794666 -0.000480221 28 1 0.000816715 -0.000257210 -0.000818120 29 1 0.000579634 -0.000113512 -0.000129919 30 1 -0.000219229 -0.001415029 0.000218765 31 1 -0.000278467 0.000602782 -0.000122845 32 1 0.001369409 -0.000096173 -0.000591791 33 8 -0.003681764 -0.000656852 -0.000004757 34 8 0.004945405 -0.002544012 0.000755322 35 8 0.001875189 -0.000648154 -0.001081550 36 1 -0.000195624 0.000379606 -0.000699810 37 8 -0.000359452 -0.000661656 0.001081199 38 1 0.000404489 -0.001499483 -0.001507815 39 6 0.002004672 -0.000702106 -0.000240621 40 8 -0.000968307 0.002584208 0.000417518 41 8 -0.001097274 -0.000212078 0.001976876 42 6 0.000016156 0.000514112 -0.002117000 43 6 -0.002303744 -0.002766778 -0.002144499 44 6 -0.000267996 0.000351816 0.000150417 45 6 -0.000291484 0.000089544 0.000032660 46 6 -0.001466670 0.001118373 0.001167613 47 1 0.000608580 0.000721157 0.000309573 48 1 -0.000284312 -0.000577597 -0.000029607 49 1 -0.000480740 -0.000433306 -0.000716841 50 1 0.001034517 -0.000255298 -0.000766840 51 1 -0.001432040 0.000016529 0.000072667 52 8 -0.000943692 0.003425945 -0.000928926 53 8 0.002863057 0.000453195 0.000829674 54 8 0.000560331 -0.000506208 0.000224045 55 1 0.000620687 0.000255614 -0.000147247 56 8 0.000365260 -0.000121102 0.000375802 57 1 0.000102076 0.000170098 0.000166385 58 6 0.001898462 -0.006338798 -0.001124370 59 8 0.002148381 0.004694181 0.001447313 60 8 -0.001109846 0.001600423 -0.000188151 61 6 -0.002208588 -0.001965761 -0.000980907 62 1 0.000087630 0.000141177 -0.000224038 63 1 0.000343592 0.000139680 0.000698566 64 1 0.000120313 -0.000395879 0.001336523 65 6 0.000523781 -0.000010279 -0.001076333 66 6 -0.000367125 0.001142248 0.000219610 67 6 0.001560731 -0.002535580 -0.000394172 68 6 0.000068831 0.000712754 0.001131970 69 6 0.000202467 -0.000038206 -0.001007124 70 1 -0.000138497 -0.000050087 0.000357656 71 1 0.000108848 0.000668430 0.000008920 72 1 -0.000034388 0.000016923 0.000687636 73 1 0.000070424 -0.000396471 -0.000150448 74 1 0.000764968 0.000072918 -0.000521974 75 8 -0.000256879 0.000139318 0.000830183 76 8 0.000188548 -0.000297666 -0.000317869 77 1 -0.000136385 0.000010061 -0.000065911 78 8 -0.001049994 0.000328671 0.000298484 79 1 -0.000008019 0.000601671 0.000010490 80 8 -0.003350986 0.001654278 0.002387747 81 1 -0.000630609 -0.000708494 -0.002112147 82 6 -0.001893633 -0.000056771 -0.000650883 83 8 0.002497725 -0.000088049 -0.000002121 84 8 -0.000524659 0.000151302 0.000247961 85 6 -0.001725905 0.000561907 0.000404720 86 1 0.000210250 -0.000011100 -0.000112429 87 1 0.000065224 0.000105657 0.000146158 88 1 0.000231071 -0.000127056 0.000002932 89 6 0.000319548 -0.002396103 -0.001008354 90 1 -0.000325222 0.000114021 -0.000011160 91 1 0.000196484 0.000094737 -0.000305761 92 1 -0.000086906 0.000311525 0.000546812 93 19 -0.000926958 -0.004007452 -0.000200743 ------------------------------------------------------------------- Cartesian Forces: Max 0.007011843 RMS 0.001529253 Leave Link 716 at Thu Oct 23 06:37:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025432071 RMS 0.002483741 Search for a local minimum. Step number 17 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24837D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.60D-03 DEPred=-5.81D-03 R= 4.48D-01 Trust test= 4.48D-01 RLast= 7.36D-01 DXMaxT set to 1.50D-01 ITU= 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00296 0.00302 0.00307 0.00475 Eigenvalues --- 0.00535 0.00566 0.00624 0.00656 0.00754 Eigenvalues --- 0.00785 0.00870 0.00944 0.00974 0.01215 Eigenvalues --- 0.01256 0.01277 0.01278 0.01343 0.01447 Eigenvalues --- 0.01500 0.01506 0.01516 0.01520 0.01548 Eigenvalues --- 0.01551 0.01570 0.01578 0.01595 0.01639 Eigenvalues --- 0.01663 0.01667 0.01687 0.01710 0.01753 Eigenvalues --- 0.01795 0.01900 0.02018 0.02093 0.02174 Eigenvalues --- 0.02228 0.02234 0.02347 0.02798 0.02881 Eigenvalues --- 0.03084 0.03287 0.03348 0.03437 0.03690 Eigenvalues --- 0.04102 0.04207 0.04271 0.04428 0.04452 Eigenvalues --- 0.04458 0.04582 0.04686 0.04756 0.04792 Eigenvalues --- 0.04848 0.04923 0.04941 0.04962 0.05066 Eigenvalues --- 0.05189 0.05229 0.05302 0.05360 0.05425 Eigenvalues --- 0.05505 0.05516 0.05618 0.05933 0.06051 Eigenvalues --- 0.06232 0.06359 0.06431 0.06472 0.06629 Eigenvalues --- 0.06661 0.06751 0.06803 0.06855 0.06980 Eigenvalues --- 0.07089 0.07240 0.07269 0.07407 0.07677 Eigenvalues --- 0.07927 0.08086 0.08214 0.08295 0.08441 Eigenvalues --- 0.09086 0.09276 0.09905 0.10124 0.10146 Eigenvalues --- 0.10215 0.10249 0.10364 0.10377 0.10564 Eigenvalues --- 0.10761 0.10797 0.10844 0.10855 0.11132 Eigenvalues --- 0.11606 0.12005 0.12255 0.12717 0.13325 Eigenvalues --- 0.14465 0.14991 0.15080 0.15519 0.15707 Eigenvalues --- 0.15829 0.15936 0.15960 0.15990 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16027 0.16177 Eigenvalues --- 0.16219 0.16450 0.16983 0.17163 0.17720 Eigenvalues --- 0.18084 0.18540 0.18627 0.18949 0.19102 Eigenvalues --- 0.19318 0.19539 0.19629 0.19945 0.20224 Eigenvalues --- 0.20270 0.20502 0.21136 0.22809 0.23311 Eigenvalues --- 0.23806 0.23912 0.24238 0.24627 0.24680 Eigenvalues --- 0.24845 0.24886 0.24962 0.24987 0.24999 Eigenvalues --- 0.24999 0.25000 0.25056 0.25215 0.25305 Eigenvalues --- 0.25569 0.25854 0.26027 0.26140 0.26442 Eigenvalues --- 0.26568 0.26606 0.26640 0.26769 0.27463 Eigenvalues --- 0.28122 0.28729 0.28894 0.29790 0.30592 Eigenvalues --- 0.31009 0.31192 0.31323 0.31474 0.31490 Eigenvalues --- 0.31562 0.31567 0.31610 0.31669 0.31699 Eigenvalues --- 0.31716 0.31770 0.31832 0.31954 0.31991 Eigenvalues --- 0.32027 0.32057 0.32119 0.32393 0.32927 Eigenvalues --- 0.33285 0.33518 0.33599 0.34079 0.34116 Eigenvalues --- 0.34155 0.34184 0.34207 0.34224 0.34240 Eigenvalues --- 0.34370 0.34380 0.34462 0.36557 0.38370 Eigenvalues --- 0.38937 0.39890 0.40272 0.40576 0.40873 Eigenvalues --- 0.40939 0.41784 0.41932 0.42147 0.43216 Eigenvalues --- 0.43466 0.43621 0.43726 0.43853 0.43999 Eigenvalues --- 0.44115 0.44146 0.44417 0.44942 0.45049 Eigenvalues --- 0.45271 0.45566 0.45819 0.46550 0.47238 Eigenvalues --- 0.48014 0.50080 0.51242 0.52874 0.52991 Eigenvalues --- 0.54822 0.55467 0.56362 0.56978 0.57407 Eigenvalues --- 0.57547 0.57644 0.57847 0.58006 0.58219 Eigenvalues --- 0.61309 0.64725 0.97436 0.98190 0.98348 Eigenvalues --- 1.01047 1.48606 7.48370 RFO step: Lambda=-6.99309707D-03 EMin= 2.63107579D-03 Quartic linear search produced a step of -0.24048. Iteration 1 RMS(Cart)= 0.16538328 RMS(Int)= 0.00404852 Iteration 2 RMS(Cart)= 0.01173437 RMS(Int)= 0.00005984 Iteration 3 RMS(Cart)= 0.00004608 RMS(Int)= 0.00005796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005796 ITry= 1 IFail=0 DXMaxC= 9.68D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54012 0.00171 -0.00159 0.00534 0.00385 2.54397 R2 2.58261 -0.00378 0.00031 -0.00450 -0.00417 2.57844 R3 2.86626 0.00116 -0.00072 -0.00613 -0.00685 2.85940 R4 2.89387 -0.00057 0.00155 -0.00655 -0.00507 2.88880 R5 2.07077 -0.00099 -0.00039 -0.00320 -0.00358 2.06719 R6 2.70844 0.00039 0.00287 -0.01031 -0.00753 2.70092 R7 2.62950 0.00384 0.00469 -0.00510 -0.00041 2.62909 R8 2.91567 0.00161 0.00217 -0.00489 -0.00274 2.91293 R9 2.06800 0.00025 0.00024 -0.00086 -0.00062 2.06737 R10 2.67223 0.00034 0.00033 -0.00004 0.00030 2.67253 R11 2.84530 0.00259 0.00000 0.00323 0.00331 2.84861 R12 2.07338 0.00037 0.00022 -0.00027 -0.00005 2.07334 R13 2.70056 -0.00004 -0.00014 0.00065 0.00051 2.70107 R14 2.03969 -0.00048 0.00074 -0.00287 -0.00214 2.03755 R15 2.70019 0.00312 0.00273 -0.00440 -0.00167 2.69852 R16 1.83393 -0.00011 0.00005 -0.00041 -0.00036 1.83357 R17 1.83561 -0.00013 -0.00010 0.00001 -0.00009 1.83552 R18 2.51421 0.00744 0.00497 0.00147 0.00644 2.52065 R19 2.30134 0.00156 -0.00005 -0.00248 -0.00253 2.29881 R20 2.72208 -0.00150 0.00025 -0.00607 -0.00581 2.71627 R21 2.06546 -0.00060 0.00002 0.00040 0.00041 2.06587 R22 2.06257 0.00113 -0.00066 0.00552 0.00486 2.06743 R23 2.05866 0.00039 0.00020 0.00052 0.00072 2.05938 R24 2.89874 -0.00059 0.00087 -0.00272 -0.00188 2.89686 R25 2.07045 0.00070 0.00040 -0.00138 -0.00098 2.06947 R26 2.69266 -0.00156 0.00182 -0.00543 -0.00362 2.68904 R27 2.89053 -0.00015 -0.00071 -0.00163 -0.00235 2.88818 R28 2.89105 -0.00045 -0.00098 0.00495 0.00399 2.89505 R29 2.07301 -0.00087 -0.00038 -0.00137 -0.00176 2.07125 R30 2.68768 0.00186 -0.00013 0.00044 0.00034 2.68802 R31 2.62602 -0.00016 0.00175 -0.00084 0.00091 2.62692 R32 2.95675 0.00099 0.00102 -0.00427 -0.00325 2.95350 R33 2.07771 0.00021 0.00051 -0.00174 -0.00123 2.07647 R34 2.66354 0.00209 0.00059 0.00110 0.00168 2.66522 R35 2.92878 0.00360 0.00331 0.00210 0.00538 2.93417 R36 2.06774 0.00029 0.00028 -0.00148 -0.00119 2.06655 R37 2.68091 0.00108 0.00009 0.00264 0.00274 2.68365 R38 2.06868 0.00032 0.00026 -0.00192 -0.00166 2.06701 R39 2.71733 -0.00069 -0.00117 0.00476 0.00359 2.72092 R40 1.84665 -0.00032 0.00027 -0.00191 -0.00164 1.84501 R41 1.83358 -0.00101 -0.00039 -0.00056 -0.00095 1.83263 R42 2.56687 -0.00023 0.00185 -0.00497 -0.00311 2.56375 R43 2.27862 -0.00036 0.00015 -0.00018 -0.00003 2.27859 R44 2.74286 -0.00182 -0.00110 -0.00350 -0.00461 2.73826 R45 2.91061 -0.00317 -0.00049 0.00247 0.00198 2.91259 R46 2.07986 0.00023 0.00039 -0.00003 0.00036 2.08022 R47 2.70298 -0.00449 -0.00040 -0.00092 -0.00132 2.70166 R48 2.90781 -0.00550 -0.00230 -0.00259 -0.00489 2.90292 R49 2.92120 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-0.97474 D217 -3.07329 0.00020 0.00545 -0.00160 0.00383 -3.06946 D218 1.10062 0.00015 0.00474 -0.00082 0.00392 1.10454 D219 -2.95536 -0.00029 0.00112 -0.00138 -0.00025 -2.95561 D220 -0.85988 0.00034 0.00238 0.00313 0.00550 -0.85438 D221 1.18766 0.00004 0.00090 0.00101 0.00191 1.18957 D222 -1.00373 0.00022 -0.00308 0.01259 0.00950 -0.99423 D223 1.02462 -0.00005 -0.00341 0.01766 0.01425 1.03886 D224 3.11525 -0.00046 -0.00399 0.02018 0.01617 3.13142 D225 1.04546 0.00034 -0.00216 0.01410 0.01196 1.05742 D226 3.07381 0.00008 -0.00249 0.01918 0.01671 3.09051 D227 -1.11874 -0.00033 -0.00307 0.02169 0.01863 -1.10012 D228 3.09893 0.00006 -0.00317 0.00719 0.00402 3.10295 D229 -1.15591 -0.00020 -0.00350 0.01226 0.00876 -1.14715 D230 0.93473 -0.00061 -0.00409 0.01478 0.01068 0.94541 D231 -0.85562 -0.00015 -0.01170 0.02019 0.00849 -0.84713 D232 1.29277 0.00054 -0.01143 0.03078 0.01935 1.31212 D233 -2.92089 0.00039 -0.01084 0.02707 0.01625 -2.90465 D234 -1.01370 0.00033 0.00569 -0.00754 -0.00185 -1.01556 D235 1.02356 -0.00024 0.00497 -0.01354 -0.00855 1.01500 D236 3.10466 -0.00003 0.00442 -0.01292 -0.00848 3.09618 D237 -3.06571 0.00044 0.00566 -0.01008 -0.00442 -3.07013 D238 -1.02845 -0.00013 0.00495 -0.01608 -0.01112 -1.03957 D239 1.05266 0.00008 0.00440 -0.01546 -0.01105 1.04160 D240 1.14308 -0.00028 0.00671 -0.01928 -0.01258 1.13050 D241 -3.10285 -0.00085 0.00600 -0.02529 -0.01928 -3.12213 D242 -1.02174 -0.00064 0.00545 -0.02466 -0.01921 -1.04095 D243 -1.57666 -0.00034 0.00276 -0.00133 0.00144 -1.57523 D244 2.57123 0.00062 0.00304 0.00670 0.00973 2.58097 D245 0.51647 -0.00039 0.00327 -0.00186 0.00140 0.51787 D246 3.13695 -0.00008 0.00011 -0.00150 -0.00140 3.13555 D247 0.03367 -0.00001 0.00057 -0.00064 -0.00007 0.03360 D248 1.04704 0.00016 -0.00014 0.00196 0.00182 1.04886 D249 3.13365 0.00003 -0.00050 0.00173 0.00123 3.13488 D250 -1.05979 -0.00014 -0.00099 0.00157 0.00059 -1.05921 Item Value Threshold Converged? Maximum Force 0.025432 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.968198 0.001800 NO RMS Displacement 0.171309 0.001200 NO Predicted change in Energy=-5.052199D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:37:50 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413531 0.233745 2.592399 2 6 0 -3.892091 -0.992556 0.567557 3 6 0 -5.334299 -0.505497 0.707923 4 6 0 -5.719529 -0.594920 2.197784 5 6 0 -4.675664 0.093889 3.039331 6 1 0 -5.985424 -1.172969 0.135760 7 1 0 -6.683266 -0.086489 2.326142 8 1 0 -4.964550 0.436845 4.019891 9 1 0 -3.831344 -2.045059 0.859426 10 8 0 -2.987233 -0.254448 1.391708 11 8 0 -3.285669 -0.725843 -0.655842 12 8 0 -5.522766 0.790805 0.174854 13 1 0 -4.825904 1.366468 0.527628 14 8 0 -5.789720 -1.957876 2.622584 15 1 0 -6.664417 -2.309737 2.389023 16 6 0 -2.208685 0.836774 3.281070 17 8 0 -2.310283 1.771947 4.226763 18 8 0 -1.094202 0.521691 2.908955 19 6 0 -3.517718 2.254060 4.839747 20 1 0 -4.289976 2.471822 4.097244 21 1 0 -3.879135 1.531194 5.577150 22 1 0 -3.221381 3.168160 5.353770 23 6 0 -3.015549 -0.340906 -2.916765 24 6 0 -1.008192 -1.343813 -1.983055 25 6 0 -1.551320 -2.716413 -2.392908 26 6 0 -3.094831 -2.718180 -2.147349 27 6 0 -3.667122 -1.294634 -1.908896 28 1 0 -3.191621 -0.727621 -3.926087 29 1 0 -1.106004 -3.454516 -1.711505 30 1 0 -3.555686 -3.094400 -3.064939 31 1 0 -4.753917 -1.303834 -2.032297 32 1 0 -1.207876 -1.267568 -0.908041 33 8 0 -1.619240 -0.250795 -2.657794 34 8 0 0.358915 -1.098402 -2.039553 35 8 0 -1.271425 -3.061249 -3.731526 36 1 0 -0.350918 -3.386672 -3.733558 37 8 0 -3.493609 -3.613754 -1.119889 38 1 0 -2.871597 -3.537892 -0.379736 39 6 0 -3.652169 1.048016 -2.878126 40 8 0 -3.011721 1.928024 -2.068193 41 8 0 -4.658010 1.314271 -3.487462 42 6 0 2.001392 0.305501 -3.068562 43 6 0 2.702598 -0.782167 -1.009675 44 6 0 3.163984 -1.899807 -1.971688 45 6 0 2.177014 -2.118323 -3.168893 46 6 0 1.160915 -0.976428 -3.229128 47 1 0 2.917905 0.200276 -3.669145 48 1 0 3.193192 -2.826237 -1.378099 49 1 0 2.788782 -2.100875 -4.080178 50 1 0 0.557980 -0.975137 -4.136906 51 1 0 1.840698 -1.123290 -0.448323 52 8 0 2.347640 0.438686 -1.687874 53 8 0 3.729306 -0.404440 -0.139890 54 8 0 4.436688 -1.601012 -2.511600 55 1 0 5.037224 -1.506455 -1.748445 56 8 0 1.424272 -3.326822 -3.094340 57 1 0 2.020391 -4.075133 -3.257437 58 6 0 1.298988 1.604326 -3.492197 59 8 0 1.824117 2.774224 -3.073300 60 8 0 0.276459 1.616281 -4.131173 61 6 0 3.222375 2.930724 -2.730791 62 1 0 3.860028 2.394263 -3.437871 63 1 0 3.411978 4.000620 -2.816884 64 1 0 3.418801 2.579610 -1.718539 65 6 0 4.897636 -0.429698 1.911843 66 6 0 4.402860 1.879717 2.327201 67 6 0 2.996036 1.730958 1.725795 68 6 0 2.514557 0.283375 1.907792 69 6 0 3.534925 -0.670092 1.251079 70 1 0 4.826812 -0.696836 2.975804 71 1 0 3.061787 1.939568 0.655239 72 1 0 2.494933 0.045705 2.978215 73 1 0 3.233629 -1.713208 1.409889 74 1 0 4.836878 2.851631 2.072530 75 8 0 5.304715 0.936057 1.784052 76 8 0 4.237189 1.750198 3.726097 77 1 0 5.066876 2.003936 4.162381 78 8 0 2.084680 2.674057 2.259923 79 1 0 2.181119 2.644678 3.228217 80 8 0 1.199013 0.112439 1.369681 81 1 0 0.553834 0.296825 2.077601 82 6 0 6.003622 -1.297588 1.294595 83 8 0 7.190842 -0.977352 1.807864 84 8 0 5.819078 -2.183747 0.484073 85 6 0 8.317654 -1.733886 1.309811 86 1 0 8.414512 -1.596743 0.230599 87 1 0 9.187466 -1.334506 1.829224 88 1 0 8.186101 -2.795474 1.530539 89 6 0 -3.621561 3.242216 -2.042379 90 1 0 -3.045915 3.826085 -1.321114 91 1 0 -3.570812 3.700876 -3.032091 92 1 0 -4.666576 3.163474 -1.735606 93 19 0 -0.482042 1.245230 -0.703650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0712496 0.0390408 0.0322820 Leave Link 202 at Thu Oct 23 06:37:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9304.0972756746 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:37:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.79D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 850 851 851 856 857 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:37:53 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:37:53 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.014567 -0.002200 -0.027982 Rot= 0.999998 0.001652 -0.000345 -0.000565 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81447896920 Leave Link 401 at Thu Oct 23 06:38:12 2014, MaxMem= 1048576000 cpu: 154.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.93778878954 DIIS: error= 3.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.93778878954 IErMin= 1 ErrMin= 3.54D-03 ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-02 BMatP= 5.50D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.895 Goal= None Shift= 0.000 GapD= 0.895 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.61D-04 MaxDP=3.67D-02 OVMax= 3.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.60D-04 CP: 9.99D-01 E= -3496.03713290377 Delta-E= -0.099344114235 Rises=F Damp=F DIIS: error= 9.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03713290377 IErMin= 2 ErrMin= 9.48D-04 ErrMax= 9.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 5.50D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03 Coeff-Com: -0.311D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.308D-01 0.103D+01 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.22D-02 DE=-9.93D-02 OVMax= 2.36D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 9.99D-01 1.03D+00 E= -3496.03477913685 Delta-E= 0.002353766919 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03713290377 IErMin= 2 ErrMin= 9.48D-04 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-03 BMatP= 1.81D-03 IDIUse=3 WtCom= 1.86D-01 WtEn= 8.14D-01 Coeff-Com: -0.486D-01 0.689D+00 0.359D+00 Coeff-En: 0.000D+00 0.685D+00 0.315D+00 Coeff: -0.905D-02 0.686D+00 0.323D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=8.03D-05 MaxDP=9.94D-03 DE= 2.35D-03 OVMax= 1.74D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.85D-05 CP: 9.99D-01 1.06D+00 4.38D-01 E= -3496.03917449480 Delta-E= -0.004395357948 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03917449480 IErMin= 4 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: -0.230D-01 0.263D+00 0.158D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.229D-01 0.262D+00 0.157D+00 0.604D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.75D-03 DE=-4.40D-03 OVMax= 2.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 9.99D-01 1.07D+00 4.30D-01 6.70D-01 E= -3496.03923911414 Delta-E= -0.000064619337 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03923911414 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.668D-02 0.608D-01 0.438D-01 0.373D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.231D+00 0.769D+00 Coeff: -0.667D-02 0.607D-01 0.438D-01 0.373D+00 0.529D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=6.62D-04 DE=-6.46D-05 OVMax= 9.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 9.99D-01 1.07D+00 4.34D-01 7.85D-01 6.89D-01 E= -3496.03926471047 Delta-E= -0.000025596335 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03926471047 IErMin= 6 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-03 0.161D-02 0.523D-02 0.114D+00 0.243D+00 0.636D+00 Coeff: -0.850D-03 0.161D-02 0.523D-02 0.114D+00 0.243D+00 0.636D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.28D-04 DE=-2.56D-05 OVMax= 1.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.99D-01 1.07D+00 4.38D-01 7.97D-01 7.20D-01 CP: 7.40D-01 E= -3496.03926578568 Delta-E= -0.000001075205 Rises=F Damp=F DIIS: error= 8.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03926578568 IErMin= 7 ErrMin= 8.98D-06 ErrMax= 8.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.691D-02-0.256D-02 0.177D-01 0.692D-01 0.337D+00 Coeff-Com: 0.585D+00 Coeff: 0.331D-03-0.691D-02-0.256D-02 0.177D-01 0.692D-01 0.337D+00 Coeff: 0.585D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=6.76D-05 DE=-1.08D-06 OVMax= 8.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 9.99D-01 1.07D+00 4.38D-01 7.98D-01 7.33D-01 CP: 7.86D-01 7.06D-01 E= -3496.03926594734 Delta-E= -0.000000161661 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03926594734 IErMin= 8 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.466D-02-0.219D-02 0.477D-03 0.208D-01 0.153D+00 Coeff-Com: 0.369D+00 0.463D+00 Coeff: 0.296D-03-0.466D-02-0.219D-02 0.477D-03 0.208D-01 0.153D+00 Coeff: 0.369D+00 0.463D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=2.44D-05 DE=-1.62D-07 OVMax= 4.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 9.99D-01 1.07D+00 4.38D-01 7.99D-01 7.35D-01 CP: 8.00D-01 7.56D-01 6.49D-01 E= -3496.03926597942 Delta-E= -0.000000032083 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03926597942 IErMin= 9 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.140D-02-0.774D-03-0.283D-02-0.383D-03 0.272D-01 Coeff-Com: 0.109D+00 0.269D+00 0.601D+00 Coeff: 0.107D-03-0.140D-02-0.774D-03-0.283D-02-0.383D-03 0.272D-01 Coeff: 0.109D+00 0.269D+00 0.601D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=8.75D-08 MaxDP=9.22D-06 DE=-3.21D-08 OVMax= 1.63D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 9.99D-01 1.07D+00 4.38D-01 7.99D-01 7.36D-01 CP: 8.05D-01 7.68D-01 7.12D-01 7.61D-01 E= -3496.03926598293 Delta-E= -0.000000003512 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03926598293 IErMin=10 ErrMin= 6.09D-07 ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.755D-04-0.922D-04-0.146D-02-0.280D-02-0.634D-02 Coeff-Com: 0.700D-02 0.767D-01 0.320D+00 0.607D+00 Coeff: 0.150D-04-0.755D-04-0.922D-04-0.146D-02-0.280D-02-0.634D-02 Coeff: 0.700D-02 0.767D-01 0.320D+00 0.607D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=3.59D-06 DE=-3.51D-09 OVMax= 5.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 9.99D-01 1.07D+00 4.38D-01 8.00D-01 7.36D-01 CP: 8.05D-01 7.76D-01 7.37D-01 8.37D-01 7.51D-01 E= -3496.03926598329 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03926598329 IErMin=11 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-11 BMatP= 5.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-05 0.116D-03 0.313D-04-0.578D-03-0.164D-02-0.688D-02 Coeff-Com: -0.782D-02 0.160D-01 0.125D+00 0.360D+00 0.516D+00 Coeff: -0.308D-05 0.116D-03 0.313D-04-0.578D-03-0.164D-02-0.688D-02 Coeff: -0.782D-02 0.160D-01 0.125D+00 0.360D+00 0.516D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.21D-06 DE=-3.55D-10 OVMax= 3.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 9.99D-01 1.07D+00 4.38D-01 8.00D-01 7.36D-01 CP: 8.05D-01 7.76D-01 7.40D-01 8.54D-01 7.94D-01 CP: 6.17D-01 E= -3496.03926598312 Delta-E= 0.000000000169 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.03926598329 IErMin=12 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-12 BMatP= 9.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-05 0.717D-04 0.269D-04-0.144D-03-0.547D-03-0.294D-02 Coeff-Com: -0.521D-02-0.146D-02 0.258D-01 0.117D+00 0.283D+00 0.584D+00 Coeff: -0.340D-05 0.717D-04 0.269D-04-0.144D-03-0.547D-03-0.294D-02 Coeff: -0.521D-02-0.146D-02 0.258D-01 0.117D+00 0.283D+00 0.584D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=6.01D-07 DE= 1.69D-10 OVMax= 1.39D-06 SCF Done: E(RB3LYP) = -3496.03926598 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0074 KE= 3.470211132397D+03 PE=-2.677930083347D+04 EE= 1.050895315942D+04 Leave Link 502 at Thu Oct 23 06:44:08 2014, MaxMem= 1048576000 cpu: 2835.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:44:09 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:44:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:45:39 2014, MaxMem= 1048576000 cpu: 715.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.36779324D-01 4.82563888D-01 2.69574423D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492330 -0.003466621 0.004837887 2 6 0.001386949 -0.002586156 0.000961505 3 6 0.000066802 -0.000028606 -0.001429132 4 6 -0.000133012 -0.000888321 0.000080394 5 6 0.000466480 0.000513094 -0.001182887 6 1 -0.000318218 0.000195227 -0.000653460 7 1 -0.000075379 0.000483414 0.000199282 8 1 0.000092657 -0.001423811 0.000767173 9 1 -0.001708865 -0.000811632 0.000277800 10 8 -0.000807691 0.006226854 0.005462109 11 8 -0.001026004 -0.001126318 -0.005512035 12 8 0.000335196 0.000620580 0.000076445 13 1 -0.000133387 0.000206879 0.000049586 14 8 0.000140740 0.000569229 0.000975755 15 1 0.000030756 0.000159015 -0.000206045 16 6 -0.002685955 0.002967813 -0.001909018 17 8 -0.000365027 -0.001267771 0.003036450 18 8 0.001405472 -0.000303998 -0.000523069 19 6 0.000141110 0.000823231 0.000097486 20 1 0.001081303 0.000813803 0.000764952 21 1 -0.000459001 0.000129114 -0.000467312 22 1 -0.000288772 0.000395880 -0.000228437 23 6 -0.001011874 -0.000417958 -0.003950817 24 6 0.001296865 -0.000355552 -0.000624418 25 6 -0.000601402 -0.000079172 -0.002853072 26 6 0.000503210 0.000727905 -0.000555823 27 6 -0.001353288 -0.002176575 -0.001108802 28 1 0.000941038 0.000073964 -0.001479944 29 1 0.000865395 0.000362925 0.001140638 30 1 0.000462426 -0.000444442 -0.000706867 31 1 -0.000823651 0.000315004 0.000351482 32 1 -0.000490986 -0.000975595 0.000719081 33 8 -0.002233256 -0.000140156 -0.002621603 34 8 0.000192159 -0.000618151 -0.001573933 35 8 -0.004275884 0.001922751 0.000876904 36 1 0.002018624 0.002023900 -0.001561967 37 8 -0.001044554 0.000993609 0.001506068 38 1 0.000358497 -0.000772041 -0.000665359 39 6 -0.000978595 0.000601989 0.002471290 40 8 0.001066702 0.001089344 -0.000562483 41 8 0.000103394 -0.001763985 -0.000632340 42 6 0.000267588 0.001522727 0.002738534 43 6 0.000582208 0.001710479 0.001538216 44 6 -0.000192294 -0.000768887 -0.000035642 45 6 0.000333961 0.002624320 -0.001312001 46 6 0.000656645 -0.001360821 -0.000916893 47 1 -0.000370970 -0.000379670 -0.000909284 48 1 0.000170107 -0.000392996 0.000304551 49 1 -0.000131966 -0.000443718 -0.000244745 50 1 -0.000996787 -0.000516109 0.000103892 51 1 -0.000417326 -0.000703761 0.001667310 52 8 -0.000796551 0.000582356 -0.001711619 53 8 0.002622293 -0.001395952 0.000153794 54 8 -0.000205096 -0.000683807 -0.000239725 55 1 -0.000363850 0.000140219 -0.000285203 56 8 0.004473908 -0.004417585 0.001713060 57 1 0.000291715 -0.000309485 0.000475545 58 6 0.002814749 -0.000180933 0.002332368 59 8 0.002269028 0.000923708 0.000571001 60 8 -0.005467011 -0.002783887 -0.001683118 61 6 -0.000500896 0.000112049 0.000060706 62 1 0.000078482 -0.000250972 -0.000328760 63 1 0.000027489 0.000099614 0.000167061 64 1 0.000004825 0.000025239 -0.000126262 65 6 0.000011167 0.000852615 -0.000371820 66 6 -0.001841278 0.000351227 0.000243770 67 6 0.000501349 0.000405713 -0.000241212 68 6 -0.000780256 0.001238079 -0.002176866 69 6 -0.000874997 0.001281067 -0.000574460 70 1 -0.000129914 -0.000021699 0.000498985 71 1 -0.000471718 -0.000228348 0.000138992 72 1 -0.000184871 -0.000226009 0.000860451 73 1 -0.000207724 -0.000423558 -0.000797497 74 1 0.000253637 0.000326850 -0.000288246 75 8 0.000843921 -0.001105432 0.001015712 76 8 0.000873617 -0.000650482 -0.000103010 77 1 -0.000160720 -0.000066191 -0.000149338 78 8 -0.000169229 0.000288936 0.001056741 79 1 0.000662142 -0.000037784 -0.000254275 80 8 0.001391296 -0.001287737 -0.000884048 81 1 0.000255011 0.000011538 -0.000218719 82 6 -0.000567273 0.000587015 0.000320090 83 8 0.001606674 -0.000113665 -0.000059072 84 8 -0.000445829 -0.000276798 -0.000349482 85 6 -0.000715444 0.000172797 0.000100218 86 1 0.000085223 -0.000016986 -0.000086392 87 1 -0.000143961 0.000242641 0.000197764 88 1 0.000031532 -0.000092395 -0.000010439 89 6 -0.000596798 0.000570963 0.000309339 90 1 0.000216976 -0.000731323 -0.000595590 91 1 0.000243042 -0.000162679 0.000135804 92 1 0.000063209 -0.000060904 0.000153434 93 19 0.002467666 0.003451758 0.004452919 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226854 RMS 0.001382588 Leave Link 716 at Thu Oct 23 06:45:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023024315 RMS 0.002495796 Search for a local minimum. Step number 18 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24958D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -9.22D-04 DEPred=-5.05D-03 R= 1.82D-01 Trust test= 1.82D-01 RLast= 5.13D-01 DXMaxT set to 1.50D-01 ITU= 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00296 0.00302 0.00313 0.00519 Eigenvalues --- 0.00534 0.00567 0.00629 0.00730 0.00766 Eigenvalues --- 0.00786 0.00872 0.00941 0.01026 0.01213 Eigenvalues --- 0.01259 0.01281 0.01304 0.01374 0.01500 Eigenvalues --- 0.01513 0.01515 0.01519 0.01528 0.01547 Eigenvalues --- 0.01568 0.01571 0.01595 0.01610 0.01656 Eigenvalues --- 0.01666 0.01673 0.01710 0.01727 0.01780 Eigenvalues --- 0.01815 0.01904 0.02066 0.02085 0.02142 Eigenvalues --- 0.02233 0.02336 0.02637 0.02787 0.02916 Eigenvalues --- 0.03089 0.03287 0.03372 0.03559 0.03659 Eigenvalues --- 0.04069 0.04224 0.04346 0.04428 0.04480 Eigenvalues --- 0.04519 0.04545 0.04705 0.04738 0.04753 Eigenvalues --- 0.04846 0.04909 0.04923 0.05025 0.05067 Eigenvalues --- 0.05212 0.05244 0.05326 0.05373 0.05452 Eigenvalues --- 0.05506 0.05567 0.05701 0.05885 0.06151 Eigenvalues --- 0.06272 0.06392 0.06475 0.06516 0.06651 Eigenvalues --- 0.06698 0.06790 0.06847 0.06884 0.07005 Eigenvalues --- 0.07167 0.07251 0.07278 0.07638 0.07739 Eigenvalues --- 0.07866 0.07943 0.08248 0.08326 0.08556 Eigenvalues --- 0.09093 0.09317 0.10025 0.10150 0.10160 Eigenvalues --- 0.10205 0.10260 0.10351 0.10369 0.10714 Eigenvalues --- 0.10746 0.10778 0.10829 0.10865 0.11052 Eigenvalues --- 0.11531 0.12111 0.12168 0.12670 0.13455 Eigenvalues --- 0.14559 0.14776 0.15103 0.15533 0.15816 Eigenvalues --- 0.15891 0.15940 0.15962 0.15990 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16047 0.16175 Eigenvalues --- 0.16340 0.16623 0.16998 0.17129 0.17611 Eigenvalues --- 0.17927 0.18548 0.18615 0.18967 0.19188 Eigenvalues --- 0.19256 0.19549 0.19594 0.19996 0.20198 Eigenvalues --- 0.20360 0.20475 0.21414 0.23111 0.23247 Eigenvalues --- 0.23590 0.23930 0.24239 0.24440 0.24648 Eigenvalues --- 0.24818 0.24888 0.24954 0.24983 0.24998 Eigenvalues --- 0.24999 0.25000 0.25051 0.25147 0.25310 Eigenvalues --- 0.25567 0.25837 0.26098 0.26265 0.26455 Eigenvalues --- 0.26461 0.26560 0.26630 0.26764 0.27493 Eigenvalues --- 0.28643 0.28865 0.29089 0.30108 0.30592 Eigenvalues --- 0.31141 0.31175 0.31330 0.31473 0.31493 Eigenvalues --- 0.31564 0.31583 0.31610 0.31671 0.31707 Eigenvalues --- 0.31742 0.31791 0.31829 0.31956 0.31998 Eigenvalues --- 0.32027 0.32067 0.32120 0.32638 0.32936 Eigenvalues --- 0.33283 0.33510 0.33566 0.34069 0.34119 Eigenvalues --- 0.34152 0.34182 0.34207 0.34223 0.34239 Eigenvalues --- 0.34363 0.34381 0.34461 0.36093 0.38355 Eigenvalues --- 0.38936 0.39472 0.39938 0.40627 0.40829 Eigenvalues --- 0.40944 0.41562 0.41960 0.42045 0.42939 Eigenvalues --- 0.43327 0.43506 0.43743 0.43826 0.44012 Eigenvalues --- 0.44084 0.44143 0.44430 0.44771 0.45200 Eigenvalues --- 0.45317 0.45509 0.45802 0.46527 0.47216 Eigenvalues --- 0.48075 0.49904 0.51182 0.52877 0.54229 Eigenvalues --- 0.54791 0.55484 0.56405 0.56969 0.57543 Eigenvalues --- 0.57630 0.57686 0.57851 0.58006 0.58218 Eigenvalues --- 0.61355 0.65757 0.97445 0.98296 0.98427 Eigenvalues --- 1.01046 1.44340 7.59934 RFO step: Lambda=-7.53177359D-03 EMin= 2.58526726D-03 Quartic linear search produced a step of -0.42256. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.12430780 RMS(Int)= 0.00215657 Iteration 2 RMS(Cart)= 0.00662547 RMS(Int)= 0.00006978 Iteration 3 RMS(Cart)= 0.00001620 RMS(Int)= 0.00006954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006954 ITry= 1 IFail=0 DXMaxC= 5.33D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54397 -0.00207 -0.00163 0.00072 -0.00088 2.54309 R2 2.57844 0.00379 0.00176 -0.00248 -0.00072 2.57772 R3 2.85940 0.00084 0.00290 -0.00134 0.00155 2.86096 R4 2.88880 0.00140 0.00214 -0.00021 0.00195 2.89075 R5 2.06719 0.00076 0.00151 0.00103 0.00254 2.06974 R6 2.70092 0.00937 0.00318 0.01238 0.01552 2.71644 R7 2.62909 0.00961 0.00017 0.02102 0.02120 2.65029 R8 2.91293 0.00188 0.00116 0.01005 0.01117 2.92410 R9 2.06737 0.00041 0.00026 0.00255 0.00281 2.07018 R10 2.67253 0.00068 -0.00013 0.00039 0.00027 2.67280 R11 2.84861 -0.00106 -0.00140 0.00481 0.00344 2.85205 R12 2.07334 0.00031 0.00002 0.00277 0.00280 2.07613 R13 2.70107 -0.00047 -0.00022 -0.00130 -0.00152 2.69956 R14 2.03755 0.00022 0.00090 -0.00037 0.00053 2.03808 R15 2.69852 0.00505 0.00070 0.01192 0.01262 2.71115 R16 1.83357 0.00004 0.00015 -0.00057 -0.00042 1.83315 R17 1.83552 -0.00004 0.00004 -0.00100 -0.00096 1.83456 R18 2.52065 0.00289 -0.00272 0.01814 0.01542 2.53607 R19 2.29881 0.00153 0.00107 0.00361 0.00468 2.30349 R20 2.71627 0.00040 0.00246 -0.00418 -0.00172 2.71455 R21 2.06587 -0.00112 -0.00017 -0.00415 -0.00432 2.06155 R22 2.06743 -0.00025 -0.00205 0.00416 0.00211 2.06954 R23 2.05938 0.00015 -0.00030 0.00169 0.00139 2.06076 R24 2.89686 0.00340 0.00079 0.01238 0.01334 2.91020 R25 2.06947 0.00119 0.00041 0.00492 0.00533 2.07480 R26 2.68904 0.00309 0.00153 0.00328 0.00474 2.69378 R27 2.88818 -0.00043 0.00099 0.00180 0.00279 2.89097 R28 2.89505 -0.00196 -0.00169 -0.00362 -0.00524 2.88980 R29 2.07125 0.00073 0.00074 0.00148 0.00223 2.07347 R30 2.68802 0.00365 -0.00015 0.00727 0.00699 2.69501 R31 2.62692 0.00682 -0.00038 0.01305 0.01266 2.63959 R32 2.95350 0.00109 0.00137 0.00286 0.00421 2.95770 R33 2.07647 0.00081 0.00052 0.00288 0.00340 2.07988 R34 2.66522 -0.00076 -0.00071 0.00248 0.00177 2.66699 R35 2.93417 -0.00004 -0.00228 0.01207 0.00978 2.94395 R36 2.06655 0.00055 0.00050 0.00302 0.00352 2.07007 R37 2.68365 0.00066 -0.00116 0.00190 0.00074 2.68439 R38 2.06701 0.00078 0.00070 0.00303 0.00373 2.07074 R39 2.72092 -0.00129 -0.00152 0.00162 0.00010 2.72103 R40 1.84501 0.00123 0.00069 -0.00045 0.00024 1.84525 R41 1.83263 -0.00034 0.00040 -0.00233 -0.00193 1.83070 R42 2.56375 0.00060 0.00132 -0.00444 -0.00312 2.56063 R43 2.27859 -0.00016 0.00001 -0.00035 -0.00034 2.27825 R44 2.73826 -0.00032 0.00195 -0.00862 -0.00667 2.73159 R45 2.91259 0.00359 -0.00084 0.00494 0.00415 2.91673 R46 2.08022 0.00022 -0.00015 0.00196 0.00181 2.08203 R47 2.70166 0.00016 0.00056 -0.00042 0.00013 2.70180 R48 2.90292 -0.00109 0.00207 -0.00894 -0.00687 2.89605 R49 2.91990 -0.00039 0.00055 -0.00008 0.00047 2.92037 R50 2.04785 0.00142 0.00097 0.00769 0.00866 2.05651 R51 2.72306 0.00129 0.00013 0.00468 0.00479 2.72785 R52 2.64111 0.00051 -0.00072 0.00954 0.00882 2.64993 R53 2.96100 0.00032 0.00045 -0.00089 -0.00046 2.96055 R54 2.07996 0.00050 0.00012 0.00276 0.00288 2.08284 R55 2.67285 -0.00043 -0.00024 0.00199 0.00175 2.67459 R56 2.89073 0.00684 0.00153 0.01510 0.01663 2.90736 R57 2.07440 0.00012 0.00001 0.00262 0.00262 2.07703 R58 2.69420 0.00160 0.00046 -0.00105 -0.00059 2.69361 R59 2.05936 0.00046 0.00035 0.00177 0.00212 2.06148 R60 2.70115 -0.00227 -0.00026 0.00004 -0.00023 2.70093 R61 1.84381 -0.00043 -0.00008 -0.00059 -0.00068 1.84313 R62 1.83404 0.00034 0.00011 -0.00042 -0.00031 1.83372 R63 2.54931 0.00163 -0.00233 0.01251 0.01018 2.55949 R64 2.27867 0.00550 0.00102 0.00545 0.00647 2.28513 R65 6.28941 0.00204 -0.01896 0.04071 0.02175 6.31116 R66 2.73647 -0.00043 0.00124 -0.00403 -0.00279 2.73368 R67 2.06522 0.00038 0.00012 0.00093 0.00105 2.06626 R68 2.05975 0.00009 -0.00024 0.00054 0.00030 2.06005 R69 2.05843 -0.00012 -0.00039 0.00302 0.00263 2.06106 R70 2.89775 0.00039 0.00086 -0.00085 0.00002 2.89776 R71 2.07732 0.00050 -0.00004 0.00273 0.00270 2.08001 R72 2.70391 -0.00074 -0.00016 -0.00029 -0.00046 2.70346 R73 2.90147 -0.00043 0.00140 -0.00582 -0.00442 2.89706 R74 2.90488 -0.00021 0.00002 0.00175 0.00177 2.90665 R75 2.06823 0.00046 0.00009 0.00320 0.00329 2.07152 R76 2.67171 0.00039 0.00027 -0.00067 -0.00039 2.67131 R77 2.67323 -0.00027 -0.00018 -0.00028 -0.00047 2.67277 R78 2.90332 0.00005 -0.00022 -0.00001 -0.00023 2.90309 R79 2.06485 -0.00021 0.00013 0.00066 0.00079 2.06564 R80 2.67602 0.00015 -0.00069 0.00267 0.00198 2.67799 R81 2.91626 -0.00137 -0.00223 0.00633 0.00410 2.92036 R82 2.07240 0.00089 0.00009 0.00454 0.00463 2.07703 R83 2.70531 -0.00095 -0.00017 0.00084 0.00067 2.70598 R84 2.07362 0.00034 -0.00002 0.00246 0.00244 2.07606 R85 1.83518 -0.00022 -0.00004 -0.00118 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-0.00179 0.00305 0.00126 -0.97349 D217 -3.06946 -0.00002 -0.00162 -0.00142 -0.00302 -3.07248 D218 1.10454 0.00032 -0.00166 -0.00006 -0.00171 1.10282 D219 -2.95561 -0.00005 0.00011 -0.00439 -0.00428 -2.95989 D220 -0.85438 0.00025 -0.00233 0.00494 0.00262 -0.85175 D221 1.18957 -0.00023 -0.00081 -0.00103 -0.00185 1.18772 D222 -0.99423 0.00003 -0.00402 0.00574 0.00172 -0.99251 D223 1.03886 -0.00001 -0.00602 0.00742 0.00140 1.04026 D224 3.13142 0.00090 -0.00683 0.01344 0.00661 3.13802 D225 1.05742 0.00007 -0.00505 0.00716 0.00210 1.05952 D226 3.09051 0.00004 -0.00706 0.00884 0.00178 3.09229 D227 -1.10012 0.00094 -0.00787 0.01486 0.00698 -1.09313 D228 3.10295 0.00058 -0.00170 0.00589 0.00419 3.10714 D229 -1.14715 0.00055 -0.00370 0.00757 0.00387 -1.14327 D230 0.94541 0.00145 -0.00451 0.01359 0.00908 0.95449 D231 -0.84713 0.00055 -0.00359 0.02653 0.02294 -0.82419 D232 1.31212 -0.00003 -0.00818 0.02928 0.02110 1.33322 D233 -2.90465 0.00028 -0.00686 0.02987 0.02301 -2.88164 D234 -1.01556 -0.00174 0.00078 -0.00648 -0.00569 -1.02125 D235 1.01500 -0.00033 0.00361 -0.00518 -0.00157 1.01343 D236 3.09618 -0.00025 0.00358 -0.00335 0.00023 3.09641 D237 -3.07013 -0.00127 0.00187 -0.00646 -0.00459 -3.07472 D238 -1.03957 0.00015 0.00470 -0.00516 -0.00046 -1.04004 D239 1.04160 0.00022 0.00467 -0.00333 0.00133 1.04294 D240 1.13050 -0.00082 0.00532 -0.00966 -0.00434 1.12615 D241 -3.12213 0.00059 0.00815 -0.00837 -0.00022 -3.12235 D242 -1.04095 0.00067 0.00812 -0.00654 0.00158 -1.03937 D243 -1.57523 0.00024 -0.00061 -0.00727 -0.00789 -1.58312 D244 2.58097 -0.00050 -0.00411 -0.00433 -0.00845 2.57252 D245 0.51787 0.00037 -0.00059 -0.00512 -0.00571 0.51217 D246 3.13555 -0.00003 0.00059 -0.00141 -0.00082 3.13473 D247 0.03360 -0.00006 0.00003 -0.00282 -0.00279 0.03081 D248 1.04886 0.00013 -0.00077 0.00390 0.00314 1.05200 D249 3.13488 0.00002 -0.00052 0.00162 0.00110 3.13598 D250 -1.05921 -0.00009 -0.00025 -0.00091 -0.00116 -1.06036 Item Value Threshold Converged? Maximum Force 0.023024 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.533492 0.001800 NO RMS Displacement 0.126285 0.001200 NO Predicted change in Energy=-6.107330D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:45:39 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.464296 0.187171 2.653436 2 6 0 -3.980104 -0.956251 0.576728 3 6 0 -5.393376 -0.386091 0.709477 4 6 0 -5.804554 -0.509400 2.196106 5 6 0 -4.735059 0.079768 3.083158 6 1 0 -6.076613 -0.985509 0.097926 7 1 0 -6.738802 0.050768 2.338958 8 1 0 -5.020545 0.374039 4.080695 9 1 0 -3.988837 -2.011187 0.871043 10 8 0 -3.057595 -0.258118 1.429915 11 8 0 -3.337408 -0.730396 -0.649182 12 8 0 -5.491540 0.941007 0.230256 13 1 0 -4.765256 1.454484 0.617395 14 8 0 -5.961037 -1.879676 2.568386 15 1 0 -6.849707 -2.168205 2.304791 16 6 0 -2.235160 0.715617 3.361969 17 8 0 -2.284927 1.601695 4.368661 18 8 0 -1.133994 0.385092 2.956951 19 6 0 -3.448927 2.169069 4.990478 20 1 0 -4.173151 2.517012 4.252539 21 1 0 -3.902081 1.440591 5.671165 22 1 0 -3.073747 3.014359 5.568349 23 6 0 -3.008207 -0.281392 -2.897898 24 6 0 -1.017642 -1.400592 -2.027182 25 6 0 -1.623920 -2.709274 -2.535398 26 6 0 -3.161960 -2.684062 -2.246452 27 6 0 -3.704414 -1.257972 -1.931863 28 1 0 -3.190781 -0.611079 -3.929131 29 1 0 -1.177085 -3.515333 -1.933750 30 1 0 -3.648475 -2.998645 -3.176141 31 1 0 -4.790596 -1.230833 -2.074090 32 1 0 -1.204523 -1.395425 -0.945991 33 8 0 -1.608372 -0.251226 -2.630392 34 8 0 0.366939 -1.221217 -2.070072 35 8 0 -1.400559 -2.927634 -3.911705 36 1 0 -0.483515 -3.253011 -3.993221 37 8 0 -3.564854 -3.633814 -1.269972 38 1 0 -2.908007 -3.649304 -0.558061 39 6 0 -3.606521 1.122725 -2.793612 40 8 0 -2.927944 1.984920 -1.998468 41 8 0 -4.635037 1.419341 -3.348267 42 6 0 2.008871 0.187350 -3.090769 43 6 0 2.739556 -0.835099 -1.004331 44 6 0 3.238050 -1.955071 -1.945290 45 6 0 2.256749 -2.233820 -3.134303 46 6 0 1.201160 -1.119496 -3.239282 47 1 0 2.931017 0.094802 -3.686554 48 1 0 3.301711 -2.868658 -1.331994 49 1 0 2.867972 -2.225421 -4.047752 50 1 0 0.619552 -1.157176 -4.161424 51 1 0 1.886083 -1.195691 -0.433484 52 8 0 2.346851 0.359999 -1.712333 53 8 0 3.760428 -0.406073 -0.144008 54 8 0 4.498705 -1.629062 -2.499942 55 1 0 5.103946 -1.493740 -1.747171 56 8 0 1.575774 -3.479795 -3.009484 57 1 0 2.216313 -4.196746 -3.141008 58 6 0 1.297744 1.474399 -3.522546 59 8 0 1.861558 2.647074 -3.146501 60 8 0 0.242397 1.481122 -4.112851 61 6 0 3.276711 2.763520 -2.870024 62 1 0 3.865746 2.206248 -3.603546 63 1 0 3.496510 3.826972 -2.965632 64 1 0 3.506652 2.408189 -1.864830 65 6 0 4.909045 -0.343449 1.918101 66 6 0 4.313508 1.943584 2.312311 67 6 0 2.916193 1.729036 1.706234 68 6 0 2.498730 0.262703 1.895071 69 6 0 3.563843 -0.652559 1.250053 70 1 0 4.842192 -0.602114 2.985881 71 1 0 2.976836 1.935585 0.634551 72 1 0 2.484564 0.032255 2.969665 73 1 0 3.306094 -1.707657 1.415171 74 1 0 4.708845 2.933090 2.054921 75 8 0 5.259077 1.036904 1.781189 76 8 0 4.152046 1.806324 3.710712 77 1 0 4.969436 2.095104 4.146985 78 8 0 1.961859 2.633420 2.235005 79 1 0 2.072219 2.626490 3.202147 80 8 0 1.197781 0.023572 1.346609 81 1 0 0.525382 0.171239 2.035136 82 6 0 6.050545 -1.169344 1.313833 83 8 0 7.225743 -0.790105 1.820020 84 8 0 5.901675 -2.073540 0.515406 85 6 0 8.383883 -1.502238 1.334527 86 1 0 8.478988 -1.377209 0.253458 87 1 0 9.230514 -1.052194 1.851485 88 1 0 8.302858 -2.565424 1.572306 89 6 0 -3.548842 3.288556 -1.931609 90 1 0 -2.938870 3.870101 -1.239382 91 1 0 -3.553678 3.755015 -2.919351 92 1 0 -4.575418 3.200467 -1.567642 93 19 0 -0.349021 1.224496 -0.627816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0709013 0.0389120 0.0318236 Leave Link 202 at Thu Oct 23 06:45:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9271.4474712198 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:45:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 844 844 844 844 844 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:45:42 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:45:42 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000600 -0.008373 0.011957 Rot= 1.000000 -0.000211 0.000307 0.000004 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81752650642 Leave Link 401 at Thu Oct 23 06:46:02 2014, MaxMem= 1048576000 cpu: 154.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.98337603981 DIIS: error= 2.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.98337603981 IErMin= 1 ErrMin= 2.44D-03 ErrMax= 2.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-02 BMatP= 3.16D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 GapD= 0.909 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.60D-04 MaxDP=1.71D-02 OVMax= 2.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.60D-04 CP: 9.99D-01 E= -3496.03989222217 Delta-E= -0.056516182358 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03989222217 IErMin= 2 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 3.16D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: -0.224D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.102D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=9.81D-05 MaxDP=7.56D-03 DE=-5.65D-02 OVMax= 1.26D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.76D-05 CP: 9.99D-01 1.03D+00 E= -3496.03927362688 Delta-E= 0.000618595292 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03989222217 IErMin= 2 ErrMin= 4.91D-04 ErrMax= 7.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 1.05D-03 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.446D-01 0.638D+00 0.406D+00 Coeff-En: 0.000D+00 0.612D+00 0.388D+00 Coeff: -0.118D-01 0.619D+00 0.393D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=4.83D-03 DE= 6.19D-04 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 9.99D-01 1.06D+00 4.47D-01 E= -3496.04103443899 Delta-E= -0.001760812112 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04103443899 IErMin= 4 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-05 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.206D-01 0.241D+00 0.202D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.241D+00 0.202D+00 0.578D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.68D-03 DE=-1.76D-03 OVMax= 3.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.15D-06 CP: 9.99D-01 1.07D+00 4.79D-01 6.96D-01 E= -3496.04107065764 Delta-E= -0.000036218647 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04107065764 IErMin= 5 ErrMin= 9.39D-05 ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 6.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-02 0.661D-01 0.746D-01 0.396D+00 0.471D+00 Coeff: -0.704D-02 0.661D-01 0.746D-01 0.396D+00 0.471D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=5.98D-04 DE=-3.62D-05 OVMax= 1.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 9.99D-01 1.07D+00 4.77D-01 7.88D-01 6.08D-01 E= -3496.04108740917 Delta-E= -0.000016751534 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04108740917 IErMin= 6 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 2.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.835D-02 0.170D-01 0.144D+00 0.248D+00 0.584D+00 Coeff: -0.147D-02 0.835D-02 0.170D-01 0.144D+00 0.248D+00 0.584D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.33D-04 DE=-1.68D-05 OVMax= 2.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.34D-07 CP: 9.99D-01 1.07D+00 4.82D-01 8.01D-01 6.52D-01 CP: 6.85D-01 E= -3496.04108820610 Delta-E= -0.000000796932 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04108820610 IErMin= 7 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-04-0.403D-02 0.205D-03 0.336D-01 0.850D-01 0.340D+00 Coeff-Com: 0.546D+00 Coeff: 0.570D-04-0.403D-02 0.205D-03 0.336D-01 0.850D-01 0.340D+00 Coeff: 0.546D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=7.44D-05 DE=-7.97D-07 OVMax= 1.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 9.99D-01 1.07D+00 4.82D-01 8.03D-01 6.61D-01 CP: 7.32D-01 6.12D-01 E= -3496.04108832992 Delta-E= -0.000000123817 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04108832992 IErMin= 8 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.353D-02-0.179D-02 0.542D-02 0.264D-01 0.152D+00 Coeff-Com: 0.354D+00 0.467D+00 Coeff: 0.194D-03-0.353D-02-0.179D-02 0.542D-02 0.264D-01 0.152D+00 Coeff: 0.354D+00 0.467D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.91D-05 DE=-1.24D-07 OVMax= 4.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 9.99D-01 1.07D+00 4.81D-01 8.04D-01 6.61D-01 CP: 7.45D-01 6.60D-01 5.99D-01 E= -3496.04108835451 Delta-E= -0.000000024595 Rises=F Damp=F DIIS: error= 9.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04108835451 IErMin= 9 ErrMin= 9.33D-07 ErrMax= 9.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-04-0.130D-02-0.945D-03-0.160D-02 0.265D-02 0.344D-01 Coeff-Com: 0.115D+00 0.242D+00 0.609D+00 Coeff: 0.922D-04-0.130D-02-0.945D-03-0.160D-02 0.265D-02 0.344D-01 Coeff: 0.115D+00 0.242D+00 0.609D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=9.90D-06 DE=-2.46D-08 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 9.99D-01 1.07D+00 4.81D-01 8.05D-01 6.62D-01 CP: 7.48D-01 6.76D-01 6.44D-01 7.60D-01 E= -3496.04108835542 Delta-E= -0.000000000906 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04108835542 IErMin=10 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.295D-03-0.304D-03-0.148D-02-0.156D-02 0.113D-02 Coeff-Com: 0.218D-01 0.762D-01 0.330D+00 0.574D+00 Coeff: 0.275D-04-0.295D-03-0.304D-03-0.148D-02-0.156D-02 0.113D-02 Coeff: 0.218D-01 0.762D-01 0.330D+00 0.574D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.25D-06 DE=-9.06D-10 OVMax= 3.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 9.99D-01 1.07D+00 4.81D-01 8.05D-01 6.63D-01 CP: 7.48D-01 6.80D-01 6.60D-01 8.19D-01 7.46D-01 E= -3496.04108835595 Delta-E= -0.000000000537 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04108835595 IErMin=11 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-05 0.247D-04-0.398D-04-0.647D-03-0.136D-02-0.445D-02 Coeff-Com: -0.410D-02 0.929D-02 0.107D+00 0.345D+00 0.550D+00 Coeff: 0.237D-05 0.247D-04-0.398D-04-0.647D-03-0.136D-02-0.445D-02 Coeff: -0.410D-02 0.929D-02 0.107D+00 0.345D+00 0.550D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=1.17D-06 DE=-5.37D-10 OVMax= 2.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.10D-09 CP: 9.99D-01 1.07D+00 4.81D-01 8.05D-01 6.63D-01 CP: 7.48D-01 6.80D-01 6.63D-01 8.41D-01 8.02D-01 CP: 6.51D-01 E= -3496.04108835600 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04108835600 IErMin=12 ErrMin= 8.29D-08 ErrMax= 8.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 4.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-05 0.530D-04 0.122D-04-0.221D-03-0.662D-03-0.294D-02 Coeff-Com: -0.532D-02-0.369D-02 0.259D-01 0.143D+00 0.342D+00 0.502D+00 Coeff: -0.192D-05 0.530D-04 0.122D-04-0.221D-03-0.662D-03-0.294D-02 Coeff: -0.532D-02-0.369D-02 0.259D-01 0.143D+00 0.342D+00 0.502D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=4.38D-07 DE=-4.37D-11 OVMax= 9.16D-07 SCF Done: E(RB3LYP) = -3496.04108836 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0075 KE= 3.469881442664D+03 PE=-2.671399653997D+04 EE= 1.047662653773D+04 Leave Link 502 at Thu Oct 23 06:51:47 2014, MaxMem= 1048576000 cpu: 2750.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:51:47 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:51:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:53:16 2014, MaxMem= 1048576000 cpu: 703.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.87742988D-01 5.11386004D-01 2.71443002D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762382 -0.003025313 0.003225534 2 6 0.002227579 -0.002363179 -0.002180446 3 6 0.000302438 0.000075307 -0.001115417 4 6 0.000615667 -0.000595392 -0.000324122 5 6 0.000337695 0.001594950 -0.000868000 6 1 0.000054209 0.000414777 0.000484443 7 1 0.000745869 0.000251477 -0.000578333 8 1 0.000463429 0.000057135 0.001494053 9 1 -0.000123218 -0.000749360 -0.000634217 10 8 -0.000085090 0.003028907 -0.002791977 11 8 0.002005159 -0.002630747 0.000252277 12 8 0.000149318 0.000466902 0.000237370 13 1 0.000229269 0.000321681 0.000030193 14 8 -0.000150648 0.000383466 0.000587639 15 1 -0.000444685 -0.000453562 -0.000182950 16 6 0.001058687 0.005684947 0.000575266 17 8 0.001453470 -0.004729580 -0.002087141 18 8 -0.000930042 0.000547718 0.000784820 19 6 -0.000584169 -0.002669932 0.000605869 20 1 -0.000900691 -0.000100885 -0.000954282 21 1 -0.000568343 0.001283414 -0.000643793 22 1 0.000027563 -0.000234794 -0.000312195 23 6 0.000034310 -0.000412346 -0.001942322 24 6 -0.001326904 0.000458910 -0.001581913 25 6 0.001036740 0.000086180 0.003328405 26 6 -0.000561048 -0.000663545 -0.000077652 27 6 -0.001322483 0.001163929 -0.000169616 28 1 0.001179802 -0.000005043 0.000635324 29 1 -0.000528468 -0.000578631 -0.001176532 30 1 0.000578371 0.000778063 -0.000114914 31 1 0.000716743 -0.000200689 0.000158053 32 1 -0.001629445 0.000990230 0.000765717 33 8 0.002337757 0.001717124 0.001102118 34 8 -0.002767345 -0.001668273 -0.000675036 35 8 0.002656599 -0.000556561 -0.000811419 36 1 -0.001399021 -0.000766271 -0.000049750 37 8 -0.000326725 0.002807374 0.001271726 38 1 0.000411528 0.000135603 0.000949958 39 6 -0.000963673 0.000066571 0.002766645 40 8 0.002448789 -0.002478524 -0.000404170 41 8 -0.001827255 -0.003324320 -0.003008169 42 6 0.002394017 0.000857406 -0.000562163 43 6 0.001173722 0.001218498 -0.000531800 44 6 0.000808901 0.000832506 0.000141077 45 6 0.000405863 -0.001904750 0.001210080 46 6 -0.000143440 -0.000191420 0.001175370 47 1 -0.000620929 -0.000980954 -0.000060497 48 1 -0.000271013 0.000572460 -0.000536798 49 1 -0.000290679 0.001181473 0.000457487 50 1 -0.000056139 0.000495250 0.000122224 51 1 0.001262397 0.000516435 -0.000236201 52 8 -0.001200170 -0.002678522 0.001153069 53 8 -0.002316851 -0.000175178 -0.000227655 54 8 -0.000181579 0.000398187 0.000148534 55 1 -0.000605375 -0.000115283 0.000236836 56 8 -0.004852405 0.002591769 -0.001101347 57 1 0.000088769 0.000337290 -0.000211440 58 6 -0.003273063 0.001167275 -0.000180327 59 8 -0.000504853 -0.001996422 -0.002014362 60 8 0.002161168 -0.000820554 0.001377364 61 6 0.000505816 0.001014453 0.001478690 62 1 0.000003870 0.000258079 -0.000127160 63 1 -0.000150763 0.000065300 -0.000155189 64 1 0.000293750 0.000243421 -0.001027601 65 6 0.000003331 -0.000005919 0.000882652 66 6 -0.000313505 -0.000286368 0.000357240 67 6 0.000480496 0.000413272 -0.000123886 68 6 -0.000350353 -0.000186273 -0.000714930 69 6 -0.000507093 0.000449249 0.000310700 70 1 0.000020165 -0.000053315 -0.000480377 71 1 -0.000278978 -0.000103583 0.000154311 72 1 -0.000467005 -0.000085176 -0.000988029 73 1 0.000152398 0.000685564 0.000307994 74 1 -0.000625135 -0.000499935 0.000052047 75 8 0.000100972 -0.000809600 -0.000339950 76 8 -0.000677609 0.000421812 -0.000333755 77 1 0.000353240 0.000146153 0.000193359 78 8 0.000006642 0.000217264 0.000182310 79 1 0.000160082 -0.000209309 0.000017559 80 8 0.001343170 -0.000640348 -0.002436558 81 1 0.000241481 0.000176477 0.003941175 82 6 0.001543058 -0.000382180 -0.000318949 83 8 -0.001266988 -0.000127569 -0.000413731 84 8 0.000529102 0.000183794 0.000740210 85 6 0.000243981 0.000213763 0.000287994 86 1 -0.000036059 -0.000017715 0.000011180 87 1 0.000201323 -0.000283671 -0.000239962 88 1 -0.000060400 0.000015456 -0.000056471 89 6 -0.000070069 0.003004657 0.001165651 90 1 0.000577348 0.000236243 0.000034204 91 1 -0.000111705 -0.000143827 0.000496907 92 1 0.000556102 -0.000353853 -0.000273552 93 19 -0.000248363 0.001030502 0.000485420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684947 RMS 0.001235125 Leave Link 716 at Thu Oct 23 06:53:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009490567 RMS 0.001662836 Search for a local minimum. Step number 19 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16628D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.82D-03 DEPred=-6.11D-03 R= 2.98D-01 Trust test= 2.98D-01 RLast= 4.67D-01 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00296 0.00302 0.00320 0.00525 Eigenvalues --- 0.00542 0.00566 0.00620 0.00735 0.00772 Eigenvalues --- 0.00790 0.00874 0.00955 0.01033 0.01221 Eigenvalues --- 0.01256 0.01276 0.01336 0.01369 0.01500 Eigenvalues --- 0.01515 0.01518 0.01519 0.01529 0.01547 Eigenvalues --- 0.01566 0.01569 0.01595 0.01613 0.01661 Eigenvalues --- 0.01666 0.01669 0.01710 0.01751 0.01771 Eigenvalues --- 0.01866 0.01934 0.02067 0.02096 0.02142 Eigenvalues --- 0.02233 0.02334 0.02755 0.02862 0.02905 Eigenvalues --- 0.03141 0.03265 0.03382 0.03515 0.03743 Eigenvalues --- 0.04078 0.04209 0.04389 0.04438 0.04504 Eigenvalues --- 0.04539 0.04581 0.04709 0.04737 0.04783 Eigenvalues --- 0.04840 0.04922 0.04928 0.05012 0.05095 Eigenvalues --- 0.05238 0.05270 0.05307 0.05407 0.05483 Eigenvalues --- 0.05513 0.05578 0.05627 0.05909 0.06155 Eigenvalues --- 0.06304 0.06401 0.06474 0.06503 0.06630 Eigenvalues --- 0.06730 0.06788 0.06880 0.06945 0.07017 Eigenvalues --- 0.07150 0.07270 0.07271 0.07575 0.07738 Eigenvalues --- 0.07866 0.08184 0.08261 0.08351 0.08559 Eigenvalues --- 0.09132 0.09362 0.09941 0.10122 0.10160 Eigenvalues --- 0.10212 0.10267 0.10327 0.10354 0.10641 Eigenvalues --- 0.10759 0.10806 0.10821 0.10838 0.11188 Eigenvalues --- 0.11589 0.12081 0.12337 0.12757 0.13899 Eigenvalues --- 0.14477 0.14892 0.15075 0.15547 0.15821 Eigenvalues --- 0.15929 0.15949 0.15984 0.15991 0.15993 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16019 0.16156 0.16181 Eigenvalues --- 0.16289 0.16870 0.17045 0.17236 0.17543 Eigenvalues --- 0.17962 0.18521 0.18570 0.19051 0.19223 Eigenvalues --- 0.19288 0.19311 0.19670 0.20053 0.20214 Eigenvalues --- 0.20307 0.20622 0.22125 0.22820 0.23338 Eigenvalues --- 0.23671 0.23918 0.24200 0.24646 0.24786 Eigenvalues --- 0.24856 0.24949 0.24982 0.24987 0.24998 Eigenvalues --- 0.24999 0.25042 0.25103 0.25305 0.25561 Eigenvalues --- 0.25835 0.25974 0.26127 0.26168 0.26442 Eigenvalues --- 0.26540 0.26625 0.26743 0.27134 0.27689 Eigenvalues --- 0.28703 0.28889 0.29373 0.30122 0.30779 Eigenvalues --- 0.30980 0.31172 0.31473 0.31478 0.31532 Eigenvalues --- 0.31563 0.31605 0.31610 0.31671 0.31707 Eigenvalues --- 0.31766 0.31819 0.31918 0.31938 0.32010 Eigenvalues --- 0.32037 0.32115 0.32130 0.32181 0.32989 Eigenvalues --- 0.33351 0.33468 0.33580 0.34089 0.34120 Eigenvalues --- 0.34158 0.34184 0.34217 0.34224 0.34240 Eigenvalues --- 0.34370 0.34380 0.34461 0.36305 0.38286 Eigenvalues --- 0.38917 0.39581 0.39904 0.40591 0.40855 Eigenvalues --- 0.40966 0.41603 0.41919 0.42083 0.43152 Eigenvalues --- 0.43413 0.43507 0.43763 0.43920 0.44019 Eigenvalues --- 0.44095 0.44141 0.44420 0.44787 0.45223 Eigenvalues --- 0.45285 0.45565 0.45802 0.46534 0.47957 Eigenvalues --- 0.48581 0.50136 0.51236 0.52874 0.54505 Eigenvalues --- 0.54915 0.55470 0.56623 0.56975 0.57368 Eigenvalues --- 0.57551 0.57652 0.57850 0.58015 0.58226 Eigenvalues --- 0.61883 0.64709 0.97448 0.98307 0.98363 Eigenvalues --- 1.01172 1.44501 7.51394 RFO step: Lambda=-4.30912177D-03 EMin= 2.73104574D-03 Quartic linear search produced a step of -0.40261. Iteration 1 RMS(Cart)= 0.12304074 RMS(Int)= 0.00199118 Iteration 2 RMS(Cart)= 0.00643412 RMS(Int)= 0.00008599 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00008587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008587 ITry= 1 IFail=0 DXMaxC= 6.42D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54309 -0.00164 0.00035 -0.00166 -0.00133 2.54177 R2 2.57772 0.00105 0.00029 0.00501 0.00530 2.58302 R3 2.86096 -0.00139 -0.00062 0.00183 0.00120 2.86216 R4 2.89075 -0.00043 -0.00078 -0.00045 -0.00122 2.88953 R5 2.06974 0.00055 -0.00102 0.00181 0.00079 2.07052 R6 2.71644 0.00060 -0.00625 0.01213 0.00591 2.72234 R7 2.65029 -0.00538 -0.00853 0.00350 -0.00504 2.64525 R8 2.92410 -0.00030 -0.00450 0.00228 -0.00221 2.92189 R9 2.07018 -0.00053 -0.00113 -0.00015 -0.00128 2.06891 R10 2.67280 0.00063 -0.00011 0.00131 0.00120 2.67400 R11 2.85205 -0.00082 -0.00138 -0.00152 -0.00292 2.84912 R12 2.07613 -0.00058 -0.00113 -0.00036 -0.00148 2.07465 R13 2.69956 0.00023 0.00061 -0.00028 0.00033 2.69988 R14 2.03808 0.00127 -0.00021 0.00222 0.00201 2.04009 R15 2.71115 -0.00391 -0.00508 0.00248 -0.00260 2.70854 R16 1.83315 0.00035 0.00017 0.00026 0.00043 1.83359 R17 1.83456 0.00059 0.00039 0.00045 0.00084 1.83540 R18 2.53607 -0.00678 -0.00621 -0.00489 -0.01109 2.52497 R19 2.30349 -0.00125 -0.00188 0.00090 -0.00099 2.30250 R20 2.71455 0.00040 0.00069 0.00090 0.00159 2.71614 R21 2.06155 0.00121 0.00174 0.00019 0.00193 2.06348 R22 2.06954 -0.00102 -0.00085 -0.00181 -0.00266 2.06688 R23 2.06076 -0.00034 -0.00056 -0.00033 -0.00089 2.05988 R24 2.91020 -0.00233 -0.00537 -0.00006 -0.00545 2.90475 R25 2.07480 -0.00079 -0.00215 0.00101 -0.00114 2.07366 R26 2.69378 -0.00317 -0.00191 -0.00307 -0.00492 2.68886 R27 2.89097 -0.00293 -0.00112 -0.00659 -0.00771 2.88326 R28 2.88980 -0.00034 0.00211 -0.00159 0.00054 2.89034 R29 2.07347 0.00104 -0.00090 0.00210 0.00120 2.07468 R30 2.69501 -0.00284 -0.00281 0.00013 -0.00261 2.69240 R31 2.63959 -0.00738 -0.00510 -0.00283 -0.00793 2.63166 R32 2.95770 -0.00282 -0.00169 -0.00217 -0.00392 2.95378 R33 2.07988 -0.00043 -0.00137 0.00078 -0.00059 2.07928 R34 2.66699 0.00124 -0.00071 0.00169 0.00098 2.66797 R35 2.94395 -0.00435 -0.00394 -0.01015 -0.01415 2.92980 R36 2.07007 -0.00038 -0.00142 0.00039 -0.00103 2.06905 R37 2.68439 -0.00047 -0.00030 0.00042 0.00013 2.68451 R38 2.07074 -0.00074 -0.00150 0.00028 -0.00122 2.06953 R39 2.72103 -0.00424 -0.00004 -0.00600 -0.00604 2.71498 R40 1.84525 -0.00105 -0.00010 -0.00027 -0.00037 1.84488 R41 1.83070 0.00097 0.00078 0.00032 0.00110 1.83180 R42 2.56063 0.00247 0.00126 0.00264 0.00389 2.56453 R43 2.27825 0.00212 0.00014 0.00144 0.00158 2.27983 R44 2.73159 0.00213 0.00269 0.00251 0.00520 2.73678 R45 2.91673 -0.00092 -0.00167 -0.00051 -0.00219 2.91454 R46 2.08203 -0.00040 -0.00073 -0.00049 -0.00122 2.08080 R47 2.70180 0.00132 -0.00005 -0.00153 -0.00157 2.70022 R48 2.89605 0.00141 0.00277 -0.00179 0.00098 2.89703 R49 2.92037 -0.00065 -0.00019 0.00016 -0.00004 2.92033 R50 2.05651 -0.00128 -0.00349 0.00086 -0.00263 2.05388 R51 2.72785 -0.00029 -0.00193 -0.00160 -0.00352 2.72433 R52 2.64993 -0.00093 -0.00355 -0.00157 -0.00512 2.64481 R53 2.96055 0.00002 0.00018 0.00130 0.00149 2.96203 R54 2.08284 -0.00079 -0.00116 -0.00034 -0.00149 2.08135 R55 2.67459 -0.00079 -0.00070 -0.00102 -0.00173 2.67287 R56 2.90736 -0.00572 -0.00669 -0.00071 -0.00740 2.89996 R57 2.07703 -0.00053 -0.00106 -0.00052 -0.00158 2.07545 R58 2.69361 -0.00040 0.00024 0.00090 0.00113 2.69475 R59 2.06148 -0.00009 -0.00085 0.00064 -0.00021 2.06127 R60 2.70093 0.00103 0.00009 -0.00195 -0.00186 2.69907 R61 1.84313 -0.00021 0.00027 -0.00049 -0.00022 1.84291 R62 1.83372 -0.00016 0.00013 -0.00001 0.00012 1.83384 R63 2.55949 -0.00081 -0.00410 -0.00097 -0.00507 2.55442 R64 2.28513 -0.00256 -0.00260 0.00078 -0.00182 2.28331 R65 6.31116 0.00047 -0.00876 0.02647 0.01771 6.32887 R66 2.73368 0.00081 0.00112 0.00000 0.00113 2.73481 R67 2.06626 -0.00004 -0.00042 0.00057 0.00014 2.06641 R68 2.06005 0.00005 -0.00012 -0.00007 -0.00019 2.05985 R69 2.06106 -0.00096 -0.00106 -0.00012 -0.00118 2.05987 R70 2.89776 0.00087 -0.00001 0.00137 0.00136 2.89912 R71 2.08001 -0.00045 -0.00109 0.00004 -0.00105 2.07896 R72 2.70346 -0.00055 0.00018 -0.00089 -0.00071 2.70274 R73 2.89706 0.00107 0.00178 0.00201 0.00378 2.90084 R74 2.90665 -0.00101 -0.00071 -0.00089 -0.00160 2.90504 R75 2.07152 -0.00069 -0.00133 -0.00043 -0.00175 2.06977 R76 2.67131 0.00049 0.00016 0.00128 0.00144 2.67276 R77 2.67277 -0.00015 0.00019 -0.00041 -0.00022 2.67255 R78 2.90309 -0.00037 0.00009 -0.00061 -0.00051 2.90258 R79 2.06564 -0.00019 -0.00032 0.00041 0.00009 2.06573 R80 2.67799 -0.00003 -0.00080 0.00056 -0.00024 2.67775 R81 2.92036 -0.00066 -0.00165 -0.00510 -0.00675 2.91361 R82 2.07703 -0.00094 -0.00186 -0.00006 -0.00192 2.07511 R83 2.70598 -0.00194 -0.00027 -0.00289 -0.00316 2.70282 R84 2.07606 -0.00065 -0.00098 -0.00041 -0.00140 2.07466 R85 1.83396 0.00043 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-2.89413 0.00045 0.00036 -0.01013 -0.00977 -2.90390 D55 3.10575 -0.00410 -0.01211 -0.05206 -0.06427 3.04148 D56 0.98108 0.00087 -0.00251 -0.03301 -0.03556 0.94552 D57 -1.11138 -0.00053 -0.00719 -0.04154 -0.04872 -1.16009 D58 0.99723 -0.00541 -0.01091 -0.05291 -0.06385 0.93338 D59 -1.12744 -0.00044 -0.00131 -0.03386 -0.03514 -1.16258 D60 3.06329 -0.00185 -0.00599 -0.04239 -0.04830 3.01500 D61 -1.14616 -0.00308 -0.00992 -0.04028 -0.05028 -1.19644 D62 3.01236 0.00189 -0.00032 -0.02122 -0.02157 2.99079 D63 0.91990 0.00048 -0.00500 -0.02975 -0.03473 0.88518 D64 0.44862 -0.00103 -0.00951 0.00073 -0.00895 0.43967 D65 -1.64555 -0.00142 -0.00629 -0.00505 -0.01143 -1.65698 D66 2.59870 -0.00204 -0.00679 -0.01742 -0.02430 2.57440 D67 1.69771 -0.00032 -0.02254 0.02341 0.00072 1.69843 D68 -1.40262 -0.00127 -0.02453 -0.02511 -0.04951 -1.45213 D69 -2.52297 0.00065 -0.02261 0.03432 0.01154 -2.51143 D70 0.65989 -0.00030 -0.02460 -0.01420 -0.03869 0.62121 D71 -0.43819 0.00224 -0.02218 0.04038 0.01810 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0.00214 -0.00841 -0.00089 -0.00926 -1.97058 D91 2.29550 -0.00086 -0.01778 -0.01930 -0.03704 2.25847 D92 -1.96216 -0.00010 -0.01220 -0.01942 -0.03167 -1.99382 D93 0.04594 0.00191 -0.00725 0.00159 -0.00564 0.04029 D94 -1.87662 -0.00141 -0.02415 -0.01171 -0.03581 -1.91243 D95 0.14890 -0.00064 -0.01857 -0.01184 -0.03043 0.11847 D96 2.15700 0.00137 -0.01362 0.00918 -0.00441 2.15259 D97 1.37648 0.00214 0.01214 0.00196 0.01419 1.39067 D98 -2.79214 -0.00040 0.01402 -0.00610 0.00784 -2.78430 D99 -0.71057 0.00033 0.00867 -0.00197 0.00670 -0.70387 D100 -1.26612 0.00065 0.01431 0.04442 0.05853 -1.20758 D101 0.70816 0.00002 0.01411 0.03912 0.05311 0.76127 D102 2.80700 0.00133 0.01948 0.04921 0.06853 2.87552 D103 2.99431 0.00028 0.00867 0.04695 0.05560 3.04991 D104 -1.31459 -0.00036 0.00847 0.04165 0.05017 -1.26442 D105 0.78424 0.00096 0.01383 0.05175 0.06559 0.84983 D106 0.99473 -0.00016 0.00567 0.03114 0.03683 1.03155 D107 2.96901 -0.00080 0.00547 0.02584 0.03140 3.00041 D108 -1.21534 0.00052 0.01083 0.03593 0.04682 -1.16852 D109 0.71114 -0.00092 0.01372 -0.01260 0.00099 0.71213 D110 -1.54934 0.00094 0.02330 0.00837 0.03173 -1.51761 D111 2.72523 0.00058 0.01948 -0.00067 0.01888 2.74411 D112 2.20566 0.00181 0.03442 -0.00904 0.02533 2.23098 D113 -2.13805 0.00339 0.03521 -0.00008 0.03515 -2.10290 D114 0.04207 0.00174 0.03321 0.00105 0.03429 0.07637 D115 -3.13233 -0.00018 -0.00492 -0.01650 -0.02182 3.12903 D116 -0.03240 0.00051 -0.00297 0.03164 0.02909 -0.00331 D117 3.10347 0.00029 -0.00519 0.00809 0.00290 3.10637 D118 -1.09795 0.00024 -0.00358 0.00538 0.00180 -1.09615 D119 1.01056 0.00012 -0.00573 0.00702 0.00129 1.01185 D120 2.71527 -0.00005 -0.01229 0.02850 0.01616 2.73143 D121 0.74469 0.00002 -0.00623 0.01318 0.00688 0.75157 D122 -1.41408 0.00038 -0.00913 0.00852 -0.00068 -1.41476 D123 0.64108 0.00041 -0.01119 0.02015 0.00898 0.65006 D124 -1.32950 0.00048 -0.00513 0.00484 -0.00030 -1.32981 D125 2.79491 0.00084 -0.00803 0.00017 -0.00786 2.78706 D126 -1.44680 -0.00110 -0.01377 0.02556 0.01187 -1.43493 D127 2.86580 -0.00104 -0.00771 0.01024 0.00259 2.86839 D128 0.70703 -0.00067 -0.01061 0.00558 -0.00497 0.70206 D129 0.70222 -0.00033 -0.00213 0.00154 -0.00055 0.70167 D130 -1.35941 0.00036 -0.00160 0.00871 0.00712 -1.35229 D131 2.89523 -0.00220 -0.00820 -0.00744 -0.01562 2.87961 D132 2.90510 0.00171 -0.02064 0.00731 -0.01330 2.89180 D133 -0.16995 0.00069 -0.02541 0.00438 -0.02097 -0.19091 D134 1.34136 0.00206 -0.02589 0.01556 -0.01029 1.33107 D135 -1.25236 -0.00013 -0.02246 -0.00905 -0.03158 -1.28393 D136 1.95578 -0.00115 -0.02723 -0.01198 -0.03924 1.91654 D137 -2.81610 0.00022 -0.02771 -0.00080 -0.02857 -2.84467 D138 0.79534 0.00158 -0.01717 0.00652 -0.01065 0.78469 D139 -2.27971 0.00055 -0.02193 0.00360 -0.01831 -2.29803 D140 -0.76840 0.00192 -0.02242 0.01477 -0.00764 -0.77604 D141 1.24109 0.00064 0.00156 0.01369 0.01524 1.25633 D142 -0.82483 0.00054 0.00137 0.01095 0.01230 -0.81252 D143 -2.93257 0.00059 0.00141 0.01106 0.01246 -2.92012 D144 -0.87079 0.00099 0.00228 0.01142 0.01369 -0.85710 D145 -2.93671 0.00090 0.00209 0.00868 0.01075 -2.92596 D146 1.23873 0.00095 0.00213 0.00879 0.01090 1.24964 D147 -2.90738 0.00022 0.00057 0.00954 0.01011 -2.89727 D148 1.30989 0.00012 0.00038 0.00680 0.00717 1.31706 D149 -0.79786 0.00018 0.00042 0.00691 0.00733 -0.79053 D150 0.38311 -0.00112 0.00022 -0.00772 -0.00749 0.37562 D151 -1.73716 -0.00030 0.00006 -0.00882 -0.00876 -1.74592 D152 2.48992 -0.00124 0.00268 -0.00298 -0.00030 2.48961 D153 -2.00681 0.00256 0.00204 0.03808 0.04010 -1.96671 D154 0.11660 0.00144 0.00196 0.03617 0.03812 0.15473 D155 2.14901 0.00215 -0.00073 0.03428 0.03358 2.18259 D156 0.21675 0.00007 -0.00611 -0.00623 -0.01237 0.20439 D157 2.27225 -0.00015 -0.00479 -0.01532 -0.02010 2.25215 D158 -1.90069 0.00265 0.00447 -0.01182 -0.00742 -1.90812 D159 2.26396 -0.00037 -0.00591 -0.00272 -0.00864 2.25532 D160 -1.96373 -0.00059 -0.00459 -0.01180 -0.01637 -1.98010 D161 0.14651 0.00221 0.00467 -0.00831 -0.00369 0.14282 D162 -1.92712 -0.00007 -0.00392 -0.00347 -0.00740 -1.93452 D163 0.12838 -0.00029 -0.00260 -0.01255 -0.01513 0.11325 D164 2.23862 0.00251 0.00666 -0.00906 -0.00245 2.23616 D165 1.01605 -0.00012 0.00150 -0.00390 -0.00240 1.01364 D166 -3.10347 -0.00022 0.00060 -0.00218 -0.00158 -3.10505 D167 -1.04302 0.00028 0.00214 -0.00369 -0.00156 -1.04458 D168 -1.17712 -0.00219 0.00810 -0.02062 -0.01250 -1.18962 D169 0.78893 -0.00028 0.00803 -0.00367 0.00437 0.79330 D170 2.94145 -0.00075 0.00961 -0.00573 0.00392 2.94537 D171 3.07527 -0.00120 0.00855 -0.00934 -0.00080 3.07447 D172 -1.24186 0.00071 0.00848 0.00760 0.01607 -1.22579 D173 0.91065 0.00025 0.01006 0.00555 0.01562 0.92628 D174 0.98823 0.00027 0.01051 -0.01420 -0.00375 0.98449 D175 2.95428 0.00218 0.01044 0.00274 0.01313 2.96741 D176 -1.17639 0.00172 0.01202 0.00069 0.01268 -1.16371 D177 -1.21673 -0.00056 -0.00832 0.00381 -0.00450 -1.22122 D178 2.92433 -0.00096 -0.00200 -0.00169 -0.00374 2.92059 D179 0.85463 0.00119 0.00011 -0.00028 -0.00015 0.85448 D180 2.95719 0.00009 -0.00525 0.04137 0.03615 2.99333 D181 -1.27070 0.00032 -0.00576 0.03980 0.03402 -1.23668 D182 0.89475 0.00081 -0.00586 0.03625 0.03039 0.92514 D183 0.44375 -0.00039 -0.00105 0.01371 0.01267 0.45641 D184 -2.76190 0.00051 0.00357 0.01608 0.01969 -2.74221 D185 1.94160 0.00207 0.00183 0.00914 0.01092 1.95252 D186 0.72470 0.00052 -0.00493 0.01364 0.00871 0.73341 D187 2.78288 -0.00004 -0.00615 0.01189 0.00575 2.78863 D188 -1.40959 0.00020 -0.00521 0.01363 0.00842 -1.40117 D189 -3.05507 0.00072 -0.00381 -0.00859 -0.01241 -3.06748 D190 1.10488 -0.00086 0.00078 -0.00813 -0.00735 1.09753 D191 -0.98515 0.00009 0.00068 -0.00497 -0.00430 -0.98944 D192 1.11726 0.00088 -0.00401 -0.00686 -0.01087 1.10639 D193 -1.00598 -0.00070 0.00058 -0.00639 -0.00581 -1.01179 D194 -3.09601 0.00024 0.00048 -0.00324 -0.00275 -3.09876 D195 -0.98441 0.00071 -0.00395 -0.00702 -0.01097 -0.99538 D196 -3.10765 -0.00087 0.00064 -0.00656 -0.00591 -3.11355 D197 1.08551 0.00008 0.00054 -0.00340 -0.00285 1.08266 D198 1.01169 0.00001 -0.00112 -0.00164 -0.00276 1.00893 D199 -1.09145 0.00030 -0.00066 0.00035 -0.00031 -1.09176 D200 -3.12494 0.00096 0.00053 0.00119 0.00172 -3.12322 D201 3.03662 -0.00012 0.00303 -0.00396 -0.00093 3.03569 D202 -0.14265 -0.00031 0.00219 -0.01149 -0.00930 -0.15195 D203 -1.16286 0.00011 0.00351 -0.00203 0.00148 -1.16138 D204 1.94106 -0.00008 0.00267 -0.00955 -0.00689 1.93417 D205 0.89367 -0.00012 0.00376 -0.00213 0.00163 0.89530 D206 -2.28560 -0.00030 0.00292 -0.00966 -0.00673 -2.29233 D207 2.98286 -0.00006 0.00004 -0.00685 -0.00682 2.97604 D208 0.92662 0.00009 0.00055 -0.00613 -0.00558 0.92104 D209 -1.11395 0.00003 0.00093 -0.01005 -0.00911 -1.12306 D210 0.95394 -0.00033 0.00080 -0.00780 -0.00699 0.94696 D211 -1.10230 -0.00018 0.00132 -0.00707 -0.00574 -1.10805 D212 3.14032 -0.00024 0.00170 -0.01099 -0.00928 3.13104 D213 -1.19225 -0.00053 -0.00271 -0.00925 -0.01196 -1.20421 D214 3.03469 -0.00038 -0.00220 -0.00852 -0.01072 3.02397 D215 0.99412 -0.00044 -0.00181 -0.01244 -0.01425 0.97987 D216 -0.97349 0.00000 -0.00051 0.00624 0.00574 -0.96775 D217 -3.07248 0.00008 0.00122 0.00724 0.00846 -3.06402 D218 1.10282 -0.00007 0.00069 0.00857 0.00926 1.11209 D219 -2.95989 0.00043 0.00172 0.00282 0.00454 -2.95535 D220 -0.85175 -0.00030 -0.00106 -0.00068 -0.00173 -0.85349 D221 1.18772 -0.00010 0.00074 -0.00145 -0.00070 1.18702 D222 -0.99251 0.00017 -0.00069 -0.00231 -0.00299 -0.99550 D223 1.04026 -0.00017 -0.00056 -0.00654 -0.00710 1.03316 D224 3.13802 -0.00115 -0.00266 -0.01053 -0.01319 3.12484 D225 1.05952 0.00050 -0.00084 -0.00019 -0.00103 1.05849 D226 3.09229 0.00016 -0.00072 -0.00442 -0.00514 3.08716 D227 -1.09313 -0.00081 -0.00281 -0.00841 -0.01122 -1.10436 D228 3.10714 0.00062 -0.00169 0.00189 0.00021 3.10735 D229 -1.14327 0.00028 -0.00156 -0.00234 -0.00390 -1.14717 D230 0.95449 -0.00070 -0.00365 -0.00633 -0.00999 0.94450 D231 -0.82419 0.00013 -0.00924 0.00199 -0.00724 -0.83143 D232 1.33322 -0.00005 -0.00850 -0.00349 -0.01198 1.32124 D233 -2.88164 -0.00017 -0.00926 -0.00302 -0.01228 -2.89392 D234 -1.02125 0.00085 0.00229 0.00788 0.01017 -1.01108 D235 1.01343 0.00041 0.00063 0.01063 0.01127 1.02470 D236 3.09641 -0.00010 -0.00009 0.01024 0.01014 3.10655 D237 -3.07472 0.00053 0.00185 0.01004 0.01189 -3.06283 D238 -1.04004 0.00008 0.00019 0.01279 0.01298 -1.02706 D239 1.04294 -0.00042 -0.00054 0.01240 0.01186 1.05479 D240 1.12615 0.00155 0.00175 0.01944 0.02119 1.14734 D241 -3.12235 0.00111 0.00009 0.02218 0.02228 -3.10007 D242 -1.03937 0.00061 -0.00063 0.02179 0.02116 -1.01821 D243 -1.58312 -0.00026 0.00318 -0.00357 -0.00038 -1.58349 D244 2.57252 -0.00100 0.00340 -0.01234 -0.00896 2.56357 D245 0.51217 -0.00030 0.00230 -0.00424 -0.00195 0.51021 D246 3.13473 -0.00010 0.00033 -0.00505 -0.00471 3.13002 D247 0.03081 0.00005 0.00112 0.00248 0.00360 0.03441 D248 1.05200 -0.00013 -0.00126 0.00033 -0.00093 1.05107 D249 3.13598 0.00001 -0.00044 0.00077 0.00032 3.13630 D250 -1.06036 0.00018 0.00047 0.00138 0.00185 -1.05852 Item Value Threshold Converged? Maximum Force 0.009491 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.641990 0.001800 NO RMS Displacement 0.124151 0.001200 NO Predicted change in Energy=-3.122482D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:53:16 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.480311 0.148926 2.661290 2 6 0 -3.955746 -0.893841 0.521572 3 6 0 -5.375889 -0.344629 0.661669 4 6 0 -5.807080 -0.539141 2.133729 5 6 0 -4.754870 0.005256 3.066263 6 1 0 -6.046193 -0.927550 0.021730 7 1 0 -6.742414 0.015095 2.286241 8 1 0 -5.053226 0.241275 4.076584 9 1 0 -3.959101 -1.960399 0.772455 10 8 0 -3.052300 -0.215354 1.415315 11 8 0 -3.329965 -0.631667 -0.702812 12 8 0 -5.482183 1.000538 0.235636 13 1 0 -4.766856 1.506747 0.652200 14 8 0 -5.970890 -1.925170 2.439215 15 1 0 -6.855472 -2.201027 2.148107 16 6 0 -2.278398 0.657437 3.429922 17 8 0 -2.383557 1.424125 4.519165 18 8 0 -1.158697 0.363508 3.049849 19 6 0 -3.591012 1.903108 5.134398 20 1 0 -4.273392 2.332281 4.397841 21 1 0 -4.078670 1.100864 5.695536 22 1 0 -3.261248 2.677728 5.826789 23 6 0 -3.006922 -0.264279 -2.972435 24 6 0 -1.075675 -1.333009 -1.957694 25 6 0 -1.659543 -2.671176 -2.413525 26 6 0 -3.208780 -2.619879 -2.212443 27 6 0 -3.725275 -1.178773 -1.967230 28 1 0 -3.156465 -0.654615 -3.987038 29 1 0 -1.254921 -3.440853 -1.739315 30 1 0 -3.651019 -2.956791 -3.155685 31 1 0 -4.811541 -1.135305 -2.099447 32 1 0 -1.316239 -1.253599 -0.889450 33 8 0 -1.619417 -0.219208 -2.660353 34 8 0 0.306896 -1.166180 -1.963655 35 8 0 -1.365244 -2.974223 -3.760674 36 1 0 -0.451127 -3.316663 -3.775792 37 8 0 -3.677063 -3.509389 -1.208681 38 1 0 -3.061768 -3.488852 -0.459936 39 6 0 -3.603232 1.140000 -2.953813 40 8 0 -2.918721 2.026509 -2.187500 41 8 0 -4.594806 1.411604 -3.585077 42 6 0 1.983475 0.169682 -3.043242 43 6 0 2.736020 -0.826124 -0.955647 44 6 0 3.158537 -1.991930 -1.877901 45 6 0 2.140665 -2.257790 -3.039851 46 6 0 1.127606 -1.109593 -3.141518 47 1 0 2.876923 0.021443 -3.669522 48 1 0 3.196405 -2.891336 -1.243300 49 1 0 2.736708 -2.279714 -3.962062 50 1 0 0.517054 -1.137708 -4.044971 51 1 0 1.890861 -1.136573 -0.346871 52 8 0 2.366077 0.363993 -1.680301 53 8 0 3.793583 -0.412442 -0.137584 54 8 0 4.417758 -1.732926 -2.467699 55 1 0 5.039636 -1.604559 -1.727523 56 8 0 1.404137 -3.469386 -2.888087 57 1 0 2.008922 -4.216099 -3.023674 58 6 0 1.284268 1.459825 -3.486932 59 8 0 1.866301 2.632389 -3.149992 60 8 0 0.222022 1.462112 -4.062749 61 6 0 3.289486 2.752956 -2.916774 62 1 0 3.855079 2.187847 -3.662756 63 1 0 3.503399 3.815409 -3.033366 64 1 0 3.552038 2.409339 -1.916185 65 6 0 5.003660 -0.317948 1.892060 66 6 0 4.372330 1.965801 2.264851 67 6 0 2.962746 1.714937 1.705050 68 6 0 2.586221 0.242661 1.928363 69 6 0 3.646520 -0.656703 1.261954 70 1 0 4.967282 -0.562596 2.964036 71 1 0 2.982795 1.905543 0.628843 72 1 0 2.618072 0.026924 3.004591 73 1 0 3.410633 -1.713460 1.443419 74 1 0 4.738073 2.956590 1.974679 75 8 0 5.321787 1.066538 1.726078 76 8 0 4.252369 1.860588 3.670071 77 1 0 5.075517 2.176501 4.076476 78 8 0 2.006923 2.605697 2.253555 79 1 0 2.145239 2.605388 3.216992 80 8 0 1.270371 -0.038346 1.443336 81 1 0 0.639959 0.106652 2.173603 82 6 0 6.150614 -1.129997 1.274420 83 8 0 7.326955 -0.719786 1.749842 84 8 0 6.004439 -2.053739 0.498557 85 6 0 8.488237 -1.420642 1.252925 86 1 0 8.557106 -1.313827 0.167983 87 1 0 9.339017 -0.948750 1.742468 88 1 0 8.429002 -2.480574 1.510515 89 6 0 -3.480299 3.361439 -2.187094 90 1 0 -2.853386 3.942213 -1.508689 91 1 0 -3.446716 3.784550 -3.192794 92 1 0 -4.515042 3.333218 -1.839552 93 19 0 -0.305152 1.296827 -0.543531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0711575 0.0384289 0.0315899 Leave Link 202 at Thu Oct 23 06:53:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9259.4860764584 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:53:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.65D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 828 832 832 833 835 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:53:19 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:53:19 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.005583 0.010393 0.007960 Rot= 1.000000 -0.000055 0.000136 0.000591 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81801648029 Leave Link 401 at Thu Oct 23 06:53:39 2014, MaxMem= 1048576000 cpu: 153.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99020746144 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99020746144 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-02 BMatP= 2.80D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 GapD= 0.909 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.32D-04 MaxDP=2.63D-02 OVMax= 2.98D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.32D-04 CP: 1.00D+00 E= -3496.04164629736 Delta-E= -0.051438835921 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04164629736 IErMin= 2 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-04 BMatP= 2.80D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: -0.367D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.365D-01 0.104D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.41D-05 MaxDP=6.52D-03 DE=-5.14D-02 OVMax= 7.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.21D-05 CP: 9.99D-01 1.05D+00 E= -3496.04138839667 Delta-E= 0.000257900696 Rises=F Damp=F DIIS: error= 6.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04164629736 IErMin= 2 ErrMin= 3.79D-04 ErrMax= 6.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 7.84D-04 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.463D-01 0.638D+00 0.408D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.129D-01 0.591D+00 0.422D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=5.20D-03 DE= 2.58D-04 OVMax= 6.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.99D-01 1.07D+00 4.46D-01 E= -3496.04252463545 Delta-E= -0.001136238781 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04252463545 IErMin= 4 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-05 BMatP= 7.84D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.201D-01 0.228D+00 0.244D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D-01 0.227D+00 0.244D+00 0.549D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.57D-03 DE=-1.14D-03 OVMax= 2.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.72D-06 CP: 9.99D-01 1.08D+00 5.08D-01 6.90D-01 E= -3496.04258398483 Delta-E= -0.000059349384 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04258398483 IErMin= 5 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 9.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.670D-02 0.609D-01 0.107D+00 0.381D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.153D+00 0.847D+00 Coeff: -0.669D-02 0.608D-01 0.107D+00 0.381D+00 0.458D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=6.01D-04 DE=-5.93D-05 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 9.99D-01 1.08D+00 5.16D-01 7.80D-01 6.16D-01 E= -3496.04259831475 Delta-E= -0.000014329922 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04259831475 IErMin= 6 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-03 0.191D-02 0.230D-01 0.121D+00 0.228D+00 0.627D+00 Coeff: -0.870D-03 0.191D-02 0.230D-01 0.121D+00 0.228D+00 0.627D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.17D-04 DE=-1.43D-05 OVMax= 2.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 9.99D-01 1.08D+00 5.20D-01 7.94D-01 6.51D-01 CP: 7.03D-01 E= -3496.04259890553 Delta-E= -0.000000590779 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04259890553 IErMin= 7 ErrMin= 7.02D-06 ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.674D-02 0.169D-04 0.223D-01 0.753D-01 0.360D+00 Coeff-Com: 0.549D+00 Coeff: 0.317D-03-0.674D-02 0.169D-04 0.223D-01 0.753D-01 0.360D+00 Coeff: 0.549D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=7.10D-05 DE=-5.91D-07 OVMax= 1.72D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 9.99D-01 1.08D+00 5.20D-01 7.97D-01 6.63D-01 CP: 7.77D-01 6.52D-01 E= -3496.04259902415 Delta-E= -0.000000118620 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04259902415 IErMin= 8 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.433D-02-0.234D-02 0.114D-02 0.226D-01 0.156D+00 Coeff-Com: 0.333D+00 0.494D+00 Coeff: 0.279D-03-0.433D-02-0.234D-02 0.114D-02 0.226D-01 0.156D+00 Coeff: 0.333D+00 0.494D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.36D-05 DE=-1.19D-07 OVMax= 7.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 9.99D-01 1.08D+00 5.20D-01 7.97D-01 6.68D-01 CP: 7.82D-01 7.32D-01 6.71D-01 E= -3496.04259904060 Delta-E= -0.000000016445 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04259904060 IErMin= 9 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-04-0.115D-02-0.129D-02-0.350D-02-0.142D-02 0.211D-01 Coeff-Com: 0.851D-01 0.279D+00 0.622D+00 Coeff: 0.956D-04-0.115D-02-0.129D-02-0.350D-02-0.142D-02 0.211D-01 Coeff: 0.851D-01 0.279D+00 0.622D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=1.01D-05 DE=-1.64D-08 OVMax= 2.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 9.99D-01 1.08D+00 5.20D-01 7.98D-01 6.68D-01 CP: 7.90D-01 7.36D-01 7.61D-01 7.68D-01 E= -3496.04259904317 Delta-E= -0.000000002568 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04259904317 IErMin=10 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.899D-05-0.354D-03-0.197D-02-0.368D-02-0.959D-02 Coeff-Com: 0.312D-03 0.785D-01 0.329D+00 0.607D+00 Coeff: 0.130D-04-0.899D-05-0.354D-03-0.197D-02-0.368D-02-0.959D-02 Coeff: 0.312D-03 0.785D-01 0.329D+00 0.607D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.31D-06 DE=-2.57D-09 OVMax= 6.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 9.99D-01 1.08D+00 5.20D-01 7.98D-01 6.68D-01 CP: 7.90D-01 7.45D-01 7.81D-01 8.34D-01 7.73D-01 E= -3496.04259904273 Delta-E= 0.000000000442 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04259904317 IErMin=11 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-05 0.127D-03-0.567D-04-0.732D-03-0.192D-02-0.770D-02 Coeff-Com: -0.913D-02 0.126D-01 0.120D+00 0.345D+00 0.542D+00 Coeff: -0.358D-05 0.127D-03-0.567D-04-0.732D-03-0.192D-02-0.770D-02 Coeff: -0.913D-02 0.126D-01 0.120D+00 0.345D+00 0.542D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=1.21D-06 DE= 4.42D-10 OVMax= 1.75D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.78D-09 CP: 9.99D-01 1.08D+00 5.20D-01 7.98D-01 6.68D-01 CP: 7.90D-01 7.46D-01 7.87D-01 8.49D-01 7.98D-01 CP: 6.47D-01 E= -3496.04259904316 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -3496.04259904317 IErMin=12 ErrMin= 6.08D-08 ErrMax= 6.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-12 BMatP= 4.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-05 0.766D-04 0.506D-05-0.214D-03-0.732D-03-0.351D-02 Coeff-Com: -0.558D-02-0.208D-02 0.326D-01 0.134D+00 0.323D+00 0.522D+00 Coeff: -0.350D-05 0.766D-04 0.506D-05-0.214D-03-0.732D-03-0.351D-02 Coeff: -0.558D-02-0.208D-02 0.326D-01 0.134D+00 0.323D+00 0.522D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=4.76D-07 DE=-4.35D-10 OVMax= 7.13D-07 SCF Done: E(RB3LYP) = -3496.04259904 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0075 KE= 3.469996982791D+03 PE=-2.669012527938D+04 EE= 1.046459962109D+04 Leave Link 502 at Thu Oct 23 06:59:22 2014, MaxMem= 1048576000 cpu: 2739.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:59:23 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:59:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:00:51 2014, MaxMem= 1048576000 cpu: 702.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.66723975D-01 6.59739920D-01 2.81609149D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160747 -0.000526076 0.000995978 2 6 -0.001503642 -0.002509406 0.000122302 3 6 0.000175611 0.000099008 0.000141703 4 6 0.000215160 -0.000603243 0.000034891 5 6 -0.000276069 0.001006949 -0.000791931 6 1 0.000034854 0.000576020 -0.000305623 7 1 0.000124470 0.000429342 -0.000137606 8 1 -0.000039310 -0.001154507 -0.000753850 9 1 -0.000310204 0.000814812 0.001262482 10 8 0.000868642 0.002878350 -0.005734671 11 8 -0.002028718 0.003094584 0.004846216 12 8 -0.000055424 -0.000275033 0.000233403 13 1 0.000131388 0.000016190 -0.000027260 14 8 -0.000408130 0.000211107 0.000298668 15 1 -0.000016400 -0.000227328 -0.000212007 16 6 0.000700976 -0.004625212 0.001646642 17 8 -0.000404698 -0.000411921 0.000783426 18 8 0.000623149 0.002267319 -0.003246488 19 6 0.000558204 0.000809778 -0.000256718 20 1 -0.000406645 -0.000025673 -0.000163550 21 1 0.000265726 0.000689629 0.000240907 22 1 -0.000007492 -0.000030247 0.000091417 23 6 -0.000065417 0.000943991 0.002396488 24 6 -0.000489965 0.001178100 -0.000349313 25 6 -0.000179786 -0.000195170 0.000565562 26 6 0.000192998 0.000658676 0.001031407 27 6 -0.000019672 -0.002693562 -0.001786337 28 1 0.000091588 0.000502715 0.000557152 29 1 0.000243441 -0.000488969 -0.001040165 30 1 -0.000190411 -0.000955932 0.000671261 31 1 0.000373027 -0.000015498 -0.000034701 32 1 0.001124931 -0.000188734 -0.001510637 33 8 0.001462332 -0.001037341 0.002041725 34 8 0.002236431 0.000118142 0.001333527 35 8 -0.000322330 -0.000057925 -0.000258240 36 1 0.000547066 -0.000538758 0.000941805 37 8 -0.000583950 -0.000029177 0.000280700 38 1 0.000592235 -0.000847009 -0.000531300 39 6 0.004725524 0.003522131 -0.002392968 40 8 -0.002009189 -0.001791628 -0.000311792 41 8 -0.001850731 0.000462633 0.002250718 42 6 -0.000350227 0.000089761 -0.000445054 43 6 -0.001584737 -0.000411378 -0.001060856 44 6 0.000028306 0.000416869 -0.000596926 45 6 0.000368564 0.000946104 0.000653649 46 6 -0.000291362 -0.000110067 -0.000158542 47 1 0.000359648 0.000954059 0.000347662 48 1 -0.000205993 -0.000089518 -0.000006841 49 1 -0.000406933 -0.000399636 -0.000169064 50 1 0.001364284 -0.000052125 -0.000564264 51 1 0.000028345 -0.000217877 -0.000793035 52 8 -0.001041864 -0.001901301 0.000546672 53 8 0.001389881 -0.000891593 0.000315013 54 8 0.000042996 -0.000417446 0.000266731 55 1 0.000660015 0.000467568 0.000038383 56 8 -0.000739420 0.000693243 -0.000626417 57 1 -0.000059822 -0.000274289 0.000003102 58 6 -0.001283071 -0.000793048 -0.001694447 59 8 -0.000078107 0.000495404 -0.000603969 60 8 0.001395995 0.000576653 0.000601979 61 6 -0.000036435 0.000082400 0.000497081 62 1 0.000003688 0.000111653 -0.000111185 63 1 0.000026105 0.000043547 0.000086628 64 1 0.000171215 0.000057995 -0.000438136 65 6 0.000258426 0.000389091 -0.000419318 66 6 0.000463351 0.000278489 0.000179046 67 6 -0.000016683 -0.000919448 -0.000432829 68 6 0.000987359 -0.000028655 0.001374358 69 6 0.000055239 0.000099204 0.000284840 70 1 -0.000031621 -0.000150996 -0.000151181 71 1 0.000090378 0.000240568 0.000278398 72 1 0.000065416 0.000160957 -0.000060623 73 1 0.000215819 0.000025274 0.000042968 74 1 -0.000000727 -0.000087101 -0.000119778 75 8 -0.000166224 0.000161707 0.000208218 76 8 -0.000381532 -0.000153797 -0.000279703 77 1 0.000053084 0.000008794 0.000016958 78 8 -0.000306155 0.000019195 -0.000204690 79 1 0.000139577 0.000313712 0.000277132 80 8 -0.002392225 0.001231715 0.000851590 81 1 -0.001075737 -0.000003390 -0.000504513 82 6 0.000259256 -0.000674134 0.000287123 83 8 -0.000269947 0.000319709 -0.000195982 84 8 -0.000598030 0.000405459 -0.000076365 85 6 -0.000132733 0.000027678 0.000016153 86 1 0.000033346 0.000002111 0.000009941 87 1 0.000028250 -0.000033147 -0.000016647 88 1 0.000015540 0.000005490 -0.000014337 89 6 -0.000057803 -0.001039762 -0.000317645 90 1 -0.000209323 0.000066171 -0.000147604 91 1 0.000027339 -0.000009096 -0.000203034 92 1 -0.000063287 0.000101160 0.000274285 93 19 -0.000710247 -0.001185065 0.000031851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734671 RMS 0.001022247 Leave Link 716 at Thu Oct 23 07:00:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018133665 RMS 0.001723151 Search for a local minimum. Step number 20 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17232D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -1.51D-03 DEPred=-3.12D-03 R= 4.84D-01 Trust test= 4.84D-01 RLast= 3.77D-01 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00296 0.00302 0.00324 0.00512 Eigenvalues --- 0.00537 0.00573 0.00584 0.00769 0.00785 Eigenvalues --- 0.00854 0.00878 0.00965 0.01031 0.01241 Eigenvalues --- 0.01247 0.01298 0.01352 0.01421 0.01500 Eigenvalues --- 0.01509 0.01515 0.01519 0.01527 0.01546 Eigenvalues --- 0.01560 0.01574 0.01595 0.01613 0.01661 Eigenvalues --- 0.01665 0.01667 0.01710 0.01746 0.01787 Eigenvalues --- 0.01902 0.01944 0.02055 0.02089 0.02142 Eigenvalues --- 0.02233 0.02333 0.02764 0.02855 0.02997 Eigenvalues --- 0.03165 0.03367 0.03377 0.03592 0.03753 Eigenvalues --- 0.04098 0.04195 0.04450 0.04491 0.04525 Eigenvalues --- 0.04557 0.04621 0.04697 0.04746 0.04803 Eigenvalues --- 0.04885 0.04925 0.04943 0.05064 0.05141 Eigenvalues --- 0.05236 0.05289 0.05364 0.05430 0.05488 Eigenvalues --- 0.05536 0.05596 0.05793 0.05950 0.06158 Eigenvalues --- 0.06306 0.06405 0.06484 0.06516 0.06638 Eigenvalues --- 0.06718 0.06807 0.06865 0.06940 0.06998 Eigenvalues --- 0.07179 0.07236 0.07257 0.07722 0.07856 Eigenvalues --- 0.07945 0.08206 0.08293 0.08321 0.08504 Eigenvalues --- 0.09134 0.09468 0.09863 0.10113 0.10149 Eigenvalues --- 0.10209 0.10266 0.10342 0.10368 0.10640 Eigenvalues --- 0.10773 0.10792 0.10827 0.10830 0.11152 Eigenvalues --- 0.11624 0.12071 0.12202 0.12826 0.13879 Eigenvalues --- 0.14632 0.14903 0.15103 0.15546 0.15804 Eigenvalues --- 0.15908 0.15943 0.15980 0.15988 0.15991 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16019 0.16145 0.16181 Eigenvalues --- 0.16431 0.16924 0.16985 0.17242 0.17589 Eigenvalues --- 0.17995 0.18489 0.18556 0.19034 0.19174 Eigenvalues --- 0.19379 0.19642 0.19769 0.20043 0.20210 Eigenvalues --- 0.20463 0.20606 0.22325 0.23113 0.23338 Eigenvalues --- 0.23686 0.23855 0.24204 0.24616 0.24785 Eigenvalues --- 0.24938 0.24949 0.24980 0.24993 0.24999 Eigenvalues --- 0.25004 0.25067 0.25108 0.25314 0.25557 Eigenvalues --- 0.25821 0.26063 0.26140 0.26214 0.26505 Eigenvalues --- 0.26547 0.26633 0.26749 0.27363 0.28648 Eigenvalues --- 0.28858 0.29218 0.29430 0.30027 0.30756 Eigenvalues --- 0.31149 0.31231 0.31473 0.31482 0.31563 Eigenvalues --- 0.31587 0.31605 0.31667 0.31678 0.31707 Eigenvalues --- 0.31778 0.31814 0.31920 0.31984 0.32022 Eigenvalues --- 0.32055 0.32059 0.32123 0.32475 0.33125 Eigenvalues --- 0.33337 0.33481 0.33596 0.34078 0.34148 Eigenvalues --- 0.34170 0.34190 0.34223 0.34239 0.34258 Eigenvalues --- 0.34374 0.34380 0.34461 0.36365 0.38244 Eigenvalues --- 0.39067 0.39563 0.40096 0.40602 0.40832 Eigenvalues --- 0.41030 0.41783 0.41933 0.42156 0.43088 Eigenvalues --- 0.43361 0.43512 0.43765 0.43948 0.44016 Eigenvalues --- 0.44126 0.44140 0.44414 0.44938 0.45214 Eigenvalues --- 0.45298 0.45563 0.45809 0.46633 0.47960 Eigenvalues --- 0.48611 0.50284 0.51843 0.52874 0.54642 Eigenvalues --- 0.54974 0.55577 0.56595 0.56984 0.57547 Eigenvalues --- 0.57636 0.57832 0.57949 0.58014 0.58225 Eigenvalues --- 0.63731 0.65278 0.97450 0.98263 0.98348 Eigenvalues --- 1.01165 1.46636 7.74121 RFO step: Lambda=-2.72969113D-03 EMin= 2.70625134D-03 Quartic linear search produced a step of -0.33901. Iteration 1 RMS(Cart)= 0.07576447 RMS(Int)= 0.00142368 Iteration 2 RMS(Cart)= 0.00332206 RMS(Int)= 0.00016102 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00016099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016099 ITry= 1 IFail=0 DXMaxC= 4.21D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54177 0.00108 0.00045 0.00142 0.00209 2.54386 R2 2.58302 -0.00218 -0.00180 0.00070 -0.00111 2.58191 R3 2.86216 0.00015 -0.00041 -0.00136 -0.00177 2.86038 R4 2.88953 -0.00105 0.00041 -0.00490 -0.00466 2.88487 R5 2.07052 -0.00051 -0.00027 0.00009 -0.00018 2.07034 R6 2.72234 -0.00431 -0.00200 -0.00085 -0.00309 2.71925 R7 2.64525 -0.00501 0.00171 -0.00693 -0.00522 2.64003 R8 2.92189 -0.00013 0.00075 -0.00021 0.00051 2.92240 R9 2.06891 -0.00015 0.00043 -0.00087 -0.00043 2.06847 R10 2.67400 -0.00031 -0.00041 0.00049 0.00008 2.67408 R11 2.84912 0.00136 0.00099 0.00174 0.00298 2.85210 R12 2.07465 0.00009 0.00050 -0.00048 0.00003 2.07467 R13 2.69988 0.00008 -0.00011 0.00025 0.00014 2.70003 R14 2.04009 -0.00095 -0.00068 -0.00084 -0.00152 2.03857 R15 2.70854 -0.00041 0.00088 -0.00172 -0.00083 2.70771 R16 1.83359 0.00009 -0.00015 0.00041 0.00027 1.83385 R17 1.83540 0.00014 -0.00028 0.00075 0.00046 1.83586 R18 2.52497 0.00116 0.00376 -0.00552 -0.00176 2.52321 R19 2.30250 0.00104 0.00033 0.00045 0.00078 2.30329 R20 2.71614 0.00010 -0.00054 -0.00018 -0.00072 2.71542 R21 2.06348 0.00036 -0.00065 0.00079 0.00013 2.06361 R22 2.06688 -0.00050 0.00090 -0.00071 0.00019 2.06707 R23 2.05988 0.00003 0.00030 -0.00024 0.00006 2.05994 R24 2.90475 -0.00030 0.00185 0.00117 0.00298 2.90773 R25 2.07366 -0.00071 0.00039 -0.00131 -0.00092 2.07274 R26 2.68886 -0.00010 0.00167 -0.00298 -0.00127 2.68759 R27 2.88326 0.00099 0.00261 -0.00349 -0.00088 2.88238 R28 2.89034 0.00107 -0.00018 -0.00075 -0.00087 2.88947 R29 2.07468 -0.00173 -0.00041 -0.00138 -0.00179 2.07288 R30 2.69240 -0.00131 0.00088 -0.00254 -0.00156 2.69085 R31 2.63166 -0.00142 0.00269 -0.00370 -0.00101 2.63064 R32 2.95378 0.00111 0.00133 -0.00169 -0.00041 2.95337 R33 2.07928 -0.00021 0.00020 -0.00054 -0.00033 2.07895 R34 2.66797 -0.00048 -0.00033 0.00046 0.00013 2.66810 R35 2.92980 0.00136 0.00480 -0.00369 0.00101 2.93080 R36 2.06905 -0.00021 0.00035 -0.00068 -0.00034 2.06871 R37 2.68451 0.00037 -0.00004 0.00117 0.00113 2.68564 R38 2.06953 -0.00037 0.00041 -0.00121 -0.00079 2.06873 R39 2.71498 -0.00006 0.00205 -0.00165 0.00039 2.71538 R40 1.84488 0.00069 0.00012 0.00002 0.00015 1.84503 R41 1.83180 -0.00005 -0.00037 0.00050 0.00013 1.83193 R42 2.56453 -0.00330 -0.00132 -0.00391 -0.00523 2.55929 R43 2.27983 0.00045 -0.00053 0.00139 0.00085 2.28068 R44 2.73678 -0.00069 -0.00176 0.00081 -0.00095 2.73583 R45 2.91454 -0.00243 0.00074 -0.00387 -0.00313 2.91141 R46 2.08080 -0.00003 0.00041 -0.00077 -0.00036 2.08045 R47 2.70022 -0.00182 0.00053 0.00043 0.00096 2.70119 R48 2.89703 0.00018 -0.00033 0.00220 0.00187 2.89890 R49 2.92033 0.00092 0.00001 -0.00047 -0.00046 2.91987 R50 2.05388 -0.00040 0.00089 -0.00203 -0.00114 2.05275 R51 2.72433 -0.00163 0.00119 0.00012 0.00132 2.72565 R52 2.64481 0.00019 0.00174 -0.00015 0.00159 2.64639 R53 2.96203 0.00011 -0.00050 -0.00061 -0.00111 2.96093 R54 2.08135 0.00006 0.00051 -0.00071 -0.00021 2.08114 R55 2.67287 0.00051 0.00059 0.00019 0.00077 2.67364 R56 2.89996 -0.00183 0.00251 -0.00626 -0.00375 2.89622 R57 2.07545 -0.00007 0.00053 -0.00084 -0.00031 2.07514 R58 2.69475 -0.00001 -0.00038 -0.00003 -0.00042 2.69433 R59 2.06127 -0.00030 0.00007 -0.00064 -0.00057 2.06070 R60 2.69907 0.00136 0.00063 0.00120 0.00183 2.70090 R61 1.84291 0.00051 0.00007 0.00036 0.00044 1.84335 R62 1.83384 0.00017 -0.00004 0.00032 0.00028 1.83412 R63 2.55442 0.00058 0.00172 -0.00048 0.00124 2.55565 R64 2.28331 -0.00151 0.00062 -0.00146 -0.00084 2.28248 R65 6.32887 0.00042 -0.00600 0.05062 0.04462 6.37349 R66 2.73481 0.00020 -0.00038 0.00122 0.00083 2.73564 R67 2.06641 0.00002 -0.00005 0.00026 0.00022 2.06662 R68 2.05985 0.00004 0.00007 -0.00001 0.00006 2.05991 R69 2.05987 -0.00038 0.00040 -0.00141 -0.00101 2.05887 R70 2.89912 -0.00066 -0.00046 -0.00049 -0.00095 2.89817 R71 2.07896 -0.00011 0.00036 -0.00064 -0.00029 2.07868 R72 2.70274 -0.00016 0.00024 -0.00022 0.00003 2.70277 R73 2.90084 -0.00052 -0.00128 0.00019 -0.00109 2.89975 R74 2.90504 0.00010 0.00054 -0.00159 -0.00104 2.90400 R75 2.06977 -0.00005 0.00059 -0.00088 -0.00029 2.06948 R76 2.67276 -0.00031 -0.00049 -0.00027 -0.00075 2.67200 R77 2.67255 -0.00022 0.00008 0.00055 0.00062 2.67317 R78 2.90258 -0.00001 0.00017 -0.00090 -0.00073 2.90185 R79 2.06573 -0.00023 -0.00003 -0.00058 -0.00062 2.06512 R80 2.67775 0.00035 0.00008 0.00090 0.00098 2.67874 R81 2.91361 0.00314 0.00229 0.00018 0.00247 2.91608 R82 2.07511 -0.00009 0.00065 -0.00090 -0.00025 2.07486 R83 2.70282 0.00283 0.00107 -0.00137 -0.00030 2.70252 R84 2.07466 -0.00006 0.00047 -0.00078 -0.00031 2.07436 R85 1.83463 0.00005 -0.00023 0.00052 0.00029 1.83492 R86 1.83930 0.00030 0.00008 0.00036 0.00044 1.83974 R87 1.84356 0.00032 -0.00123 0.00129 0.00006 1.84362 R88 2.51985 -0.00027 0.00073 -0.00088 -0.00015 2.51970 R89 2.29633 -0.00019 0.00016 -0.00037 -0.00021 2.29612 R90 2.72979 -0.00004 -0.00057 0.00021 -0.00036 2.72943 R91 2.06426 -0.00001 0.00004 0.00000 0.00004 2.06430 R92 2.05812 0.00000 0.00012 -0.00011 0.00001 2.05813 R93 2.06432 -0.00001 0.00004 -0.00002 0.00003 2.06435 R94 2.06193 -0.00017 -0.00033 -0.00008 -0.00040 2.06152 R95 2.06282 0.00019 0.00049 -0.00063 -0.00014 2.06268 R96 2.06342 0.00014 0.00053 -0.00018 0.00035 2.06376 A1 2.14446 -0.00058 -0.00033 -0.00416 -0.00524 2.13921 A2 2.25885 0.00610 0.00442 0.00382 0.00859 2.26744 A3 1.87925 -0.00553 -0.00423 0.00089 -0.00299 1.87626 A4 1.90267 -0.00067 0.00090 0.00267 0.00374 1.90640 A5 1.93526 0.00215 0.00143 -0.01722 -0.01698 1.91827 A6 2.01315 0.00568 0.00419 0.00719 0.01159 2.02474 A7 1.89476 0.00033 -0.00176 0.00930 0.00782 1.90257 A8 1.96488 -0.00002 0.00357 0.00050 0.00389 1.96878 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-3.06402 0.00010 -0.00287 0.00011 -0.00276 -3.06678 D218 1.11209 -0.00020 -0.00314 -0.00023 -0.00337 1.10872 D219 -2.95535 0.00004 -0.00154 0.00061 -0.00092 -2.95628 D220 -0.85349 -0.00007 0.00059 -0.00170 -0.00111 -0.85460 D221 1.18702 0.00000 0.00024 -0.00060 -0.00036 1.18666 D222 -0.99550 0.00033 0.00101 0.00512 0.00613 -0.98937 D223 1.03316 -0.00009 0.00241 0.00416 0.00657 1.03973 D224 3.12484 -0.00083 0.00447 -0.00072 0.00375 3.12859 D225 1.05849 0.00051 0.00035 0.00805 0.00840 1.06689 D226 3.08716 0.00009 0.00174 0.00710 0.00883 3.09599 D227 -1.10436 -0.00065 0.00380 0.00221 0.00602 -1.09834 D228 3.10735 0.00048 -0.00007 0.00856 0.00849 3.11583 D229 -1.14717 0.00006 0.00132 0.00760 0.00892 -1.13825 D230 0.94450 -0.00068 0.00338 0.00272 0.00611 0.95061 D231 -0.83143 0.00003 0.00246 0.01969 0.02215 -0.80929 D232 1.32124 0.00023 0.00406 0.01764 0.02170 1.34294 D233 -2.89392 0.00026 0.00416 0.01781 0.02197 -2.87195 D234 -1.01108 0.00057 -0.00345 -0.00198 -0.00543 -1.01651 D235 1.02470 -0.00016 -0.00382 -0.00241 -0.00623 1.01847 D236 3.10655 -0.00015 -0.00344 -0.00497 -0.00842 3.09814 D237 -3.06283 0.00068 -0.00403 -0.00123 -0.00525 -3.06809 D238 -1.02706 -0.00005 -0.00440 -0.00165 -0.00605 -1.03311 D239 1.05479 -0.00004 -0.00402 -0.00421 -0.00823 1.04656 D240 1.14734 -0.00010 -0.00718 0.00109 -0.00610 1.14125 D241 -3.10007 -0.00083 -0.00755 0.00066 -0.00689 -3.10696 D242 -1.01821 -0.00082 -0.00717 -0.00190 -0.00908 -1.02729 D243 -1.58349 0.00016 0.00013 -0.00015 -0.00003 -1.58352 D244 2.56357 0.00056 0.00304 -0.00550 -0.00245 2.56111 D245 0.51021 -0.00029 0.00066 -0.00402 -0.00335 0.50686 D246 3.13002 0.00011 0.00160 0.00182 0.00343 3.13344 D247 0.03441 -0.00014 -0.00122 -0.00542 -0.00665 0.02776 D248 1.05107 0.00002 0.00032 0.00161 0.00192 1.05299 D249 3.13630 0.00002 -0.00011 0.00200 0.00189 3.13820 D250 -1.05852 0.00002 -0.00063 0.00256 0.00194 -1.05658 Item Value Threshold Converged? Maximum Force 0.018134 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.420806 0.001800 NO RMS Displacement 0.075928 0.001200 NO Predicted change in Energy=-2.325421D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:00:52 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.500951 0.157533 2.658997 2 6 0 -3.981635 -0.827478 0.508464 3 6 0 -5.393257 -0.261415 0.640456 4 6 0 -5.836425 -0.496814 2.103245 5 6 0 -4.773898 -0.015759 3.061110 6 1 0 -6.067536 -0.807547 -0.026789 7 1 0 -6.756066 0.077949 2.274196 8 1 0 -5.067748 0.146823 4.086270 9 1 0 -3.990815 -1.887752 0.784196 10 8 0 -3.086762 -0.122332 1.387436 11 8 0 -3.337671 -0.590034 -0.708358 12 8 0 -5.468698 1.100227 0.262786 13 1 0 -4.745696 1.575068 0.702711 14 8 0 -6.041324 -1.887253 2.360430 15 1 0 -6.928473 -2.130273 2.047844 16 6 0 -2.292065 0.629667 3.437983 17 8 0 -2.379164 1.295476 4.592079 18 8 0 -1.180434 0.446410 2.972922 19 6 0 -3.569514 1.726939 5.271558 20 1 0 -4.274038 2.202118 4.585736 21 1 0 -4.037852 0.886746 5.792361 22 1 0 -3.222233 2.455048 6.004708 23 6 0 -2.953433 -0.260651 -2.966410 24 6 0 -1.031265 -1.358065 -1.956265 25 6 0 -1.641707 -2.687491 -2.401185 26 6 0 -3.185550 -2.616764 -2.168667 27 6 0 -3.697711 -1.166427 -1.969795 28 1 0 -3.099598 -0.641592 -3.984542 29 1 0 -1.231346 -3.464191 -1.738890 30 1 0 -3.647655 -2.988713 -3.088729 31 1 0 -4.779846 -1.123299 -2.129641 32 1 0 -1.252623 -1.277763 -0.884915 33 8 0 -1.568075 -0.233837 -2.645858 34 8 0 0.352284 -1.206293 -1.981438 35 8 0 -1.376705 -2.994693 -3.753536 36 1 0 -0.469782 -3.355186 -3.781706 37 8 0 -3.639296 -3.464595 -1.122221 38 1 0 -2.988389 -3.452954 -0.403925 39 6 0 -3.543026 1.145690 -2.933339 40 8 0 -2.829734 2.030679 -2.197003 41 8 0 -4.601295 1.393522 -3.457953 42 6 0 1.998750 0.139623 -3.073501 43 6 0 2.729786 -0.835374 -0.969042 44 6 0 3.189006 -1.995661 -1.880235 45 6 0 2.192009 -2.282747 -3.054378 46 6 0 1.163721 -1.151796 -3.166060 47 1 0 2.905382 -0.003161 -3.681504 48 1 0 3.231948 -2.891796 -1.241531 49 1 0 2.796404 -2.297687 -3.971082 50 1 0 0.556460 -1.194323 -4.070801 51 1 0 1.879102 -1.160181 -0.376749 52 8 0 2.351084 0.346639 -1.703754 53 8 0 3.767739 -0.407226 -0.132088 54 8 0 4.452930 -1.716611 -2.451520 55 1 0 5.061005 -1.568252 -1.703351 56 8 0 1.470451 -3.503729 -2.908097 57 1 0 2.087321 -4.242682 -3.032340 58 6 0 1.287029 1.411336 -3.552511 59 8 0 1.864040 2.599998 -3.264230 60 8 0 0.220720 1.386007 -4.119263 61 6 0 3.292149 2.745812 -3.077407 62 1 0 3.841785 2.183519 -3.837480 63 1 0 3.484921 3.810305 -3.211267 64 1 0 3.594155 2.416426 -2.083767 65 6 0 4.953246 -0.298003 1.907057 66 6 0 4.349696 1.995728 2.257300 67 6 0 2.940737 1.759722 1.691016 68 6 0 2.542251 0.294213 1.918031 69 6 0 3.597438 -0.626534 1.269937 70 1 0 4.906284 -0.532455 2.980742 71 1 0 2.967913 1.946983 0.614709 72 1 0 2.558373 0.085572 2.995875 73 1 0 3.348161 -1.677977 1.463013 74 1 0 4.730221 2.979760 1.963741 75 8 0 5.290409 1.080723 1.730878 76 8 0 4.218119 1.900488 3.662522 77 1 0 5.042902 2.207388 4.072864 78 8 0 1.993811 2.664164 2.233880 79 1 0 2.142869 2.678719 3.195837 80 8 0 1.227226 0.032631 1.420530 81 1 0 0.589223 0.189923 2.141645 82 6 0 6.091526 -1.131872 1.304051 83 8 0 7.272962 -0.721857 1.766619 84 8 0 5.933915 -2.064073 0.540824 85 6 0 8.426029 -1.440815 1.277037 86 1 0 8.491650 -1.352910 0.190178 87 1 0 9.283130 -0.968473 1.754999 88 1 0 8.358959 -2.495798 1.552464 89 6 0 -3.425875 3.348034 -2.125289 90 1 0 -2.759839 3.936579 -1.492757 91 1 0 -3.489719 3.787622 -3.122337 92 1 0 -4.425991 3.283000 -1.691454 93 19 0 -0.302625 1.338301 -0.578827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0707917 0.0386813 0.0316737 Leave Link 202 at Thu Oct 23 07:00:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9263.8850835129 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:00:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.73D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 850 850 851 855 855 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:00:55 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:00:55 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.003420 0.010276 -0.006482 Rot= 0.999999 0.001519 0.000586 0.000437 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81971336063 Leave Link 401 at Thu Oct 23 07:01:14 2014, MaxMem= 1048576000 cpu: 153.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00442947980 DIIS: error= 2.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00442947980 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.98D-04 MaxDP=2.87D-02 OVMax= 2.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.98D-04 CP: 1.00D+00 E= -3496.04394810307 Delta-E= -0.039518623267 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04394810307 IErMin= 2 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-04 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: -0.572D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.570D-01 0.106D+01 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=3.04D-03 DE=-3.95D-02 OVMax= 4.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 1.00D+00 1.06D+00 E= -3496.04413250667 Delta-E= -0.000184403601 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.04413250667 IErMin= 3 ErrMin= 3.68D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-04 BMatP= 4.68D-04 IDIUse=3 WtCom= 3.43D-01 WtEn= 6.57D-01 Coeff-Com: -0.458D-01 0.594D+00 0.452D+00 Coeff-En: 0.000D+00 0.355D+00 0.645D+00 Coeff: -0.157D-01 0.436D+00 0.579D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=3.35D-03 DE=-1.84D-04 OVMax= 3.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 1.08D+00 3.20D-01 E= -3496.04439084765 Delta-E= -0.000258340981 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04439084765 IErMin= 4 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 4.68D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: -0.156D-01 0.171D+00 0.394D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.333D+00 0.667D+00 Coeff: -0.156D-01 0.170D+00 0.393D+00 0.452D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.99D-03 DE=-2.58D-04 OVMax= 2.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 1.00D+00 1.08D+00 5.45D-01 5.25D-01 E= -3496.04457854125 Delta-E= -0.000187693600 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04457854125 IErMin= 5 ErrMin= 9.55D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 2.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.608D-01 0.222D+00 0.300D+00 0.424D+00 Coeff: -0.632D-02 0.608D-01 0.222D+00 0.300D+00 0.424D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=5.65D-04 DE=-1.88D-04 OVMax= 5.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.08D+00 5.61D-01 5.74D-01 5.65D-01 E= -3496.04458687048 Delta-E= -0.000008329233 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04458687048 IErMin= 6 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03-0.341D-02 0.408D-01 0.724D-01 0.216D+00 0.675D+00 Coeff: -0.239D-03-0.341D-02 0.408D-01 0.724D-01 0.216D+00 0.675D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=1.00D-04 DE=-8.33D-06 OVMax= 1.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.08D+00 5.65D-01 5.87D-01 6.19D-01 CP: 7.38D-01 E= -3496.04458727945 Delta-E= -0.000000408965 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04458727945 IErMin= 7 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-03-0.823D-02 0.194D-02 0.127D-01 0.812D-01 0.373D+00 Coeff-Com: 0.539D+00 Coeff: 0.474D-03-0.823D-02 0.194D-02 0.127D-01 0.812D-01 0.373D+00 Coeff: 0.539D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=3.22D-05 DE=-4.09D-07 OVMax= 4.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.08D+00 5.65D-01 5.88D-01 6.33D-01 CP: 7.81D-01 6.14D-01 E= -3496.04458734317 Delta-E= -0.000000063719 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04458734317 IErMin= 8 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 7.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.358D-02-0.269D-02-0.353D-03 0.189D-01 0.116D+00 Coeff-Com: 0.253D+00 0.618D+00 Coeff: 0.239D-03-0.358D-02-0.269D-02-0.353D-03 0.189D-01 0.116D+00 Coeff: 0.253D+00 0.618D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.15D-05 DE=-6.37D-08 OVMax= 2.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.96D-08 CP: 1.00D+00 1.08D+00 5.65D-01 5.89D-01 6.34D-01 CP: 7.91D-01 6.65D-01 7.69D-01 E= -3496.04458734596 Delta-E= -0.000000002796 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04458734596 IErMin= 9 ErrMin= 5.73D-07 ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-04-0.963D-03-0.172D-02-0.173D-02 0.582D-03 0.200D-01 Coeff-Com: 0.796D-01 0.370D+00 0.535D+00 Coeff: 0.744D-04-0.963D-03-0.172D-02-0.173D-02 0.582D-03 0.200D-01 Coeff: 0.796D-01 0.370D+00 0.535D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=6.84D-06 DE=-2.80D-09 OVMax= 1.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.08D+00 5.65D-01 5.89D-01 6.35D-01 CP: 7.93D-01 6.72D-01 8.36D-01 6.31D-01 E= -3496.04458734672 Delta-E= -0.000000000762 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04458734672 IErMin=10 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.490D-04-0.630D-03-0.968D-03-0.229D-02-0.451D-02 Coeff-Com: 0.115D-01 0.130D+00 0.321D+00 0.546D+00 Coeff: 0.104D-04-0.490D-04-0.630D-03-0.968D-03-0.229D-02-0.451D-02 Coeff: 0.115D-01 0.130D+00 0.321D+00 0.546D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.21D-06 DE=-7.62D-10 OVMax= 5.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.08D+00 5.65D-01 5.89D-01 6.35D-01 CP: 7.93D-01 6.76D-01 8.48D-01 7.09D-01 6.68D-01 E= -3496.04458734697 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04458734697 IErMin=11 ErrMin= 7.87D-08 ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-05 0.910D-04-0.178D-03-0.386D-03-0.144D-02-0.514D-02 Coeff-Com: -0.264D-02 0.344D-01 0.133D+00 0.333D+00 0.510D+00 Coeff: -0.287D-05 0.910D-04-0.178D-03-0.386D-03-0.144D-02-0.514D-02 Coeff: -0.264D-02 0.344D-01 0.133D+00 0.333D+00 0.510D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=4.66D-07 DE=-2.44D-10 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -3496.04458735 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0075 KE= 3.470005378903D+03 PE=-2.669925512888D+04 EE= 1.046932007911D+04 Leave Link 502 at Thu Oct 23 07:06:34 2014, MaxMem= 1048576000 cpu: 2547.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:06:34 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:06:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:08:03 2014, MaxMem= 1048576000 cpu: 704.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.87019906D-01 6.18789175D-01 2.76271741D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451962 -0.001943062 0.002384398 2 6 0.000534549 -0.001819501 -0.000325893 3 6 -0.000282319 0.000400616 -0.000450766 4 6 0.000062917 -0.000553982 0.000309147 5 6 0.000377366 0.000372530 -0.001115062 6 1 -0.000195563 0.000313462 -0.000002265 7 1 -0.000018301 0.000540359 -0.000175861 8 1 0.000039653 -0.000607623 0.000397927 9 1 -0.000435216 0.000651974 0.000882069 10 8 0.000433187 0.001976265 -0.002863610 11 8 0.000477045 0.001669368 0.001688252 12 8 -0.000263340 -0.000100422 0.000124351 13 1 0.000219448 -0.000261000 0.000025956 14 8 -0.000304059 0.000449845 0.000366876 15 1 0.000177949 0.000033291 -0.000152262 16 6 0.000206126 0.002304555 -0.002561993 17 8 0.000435480 -0.001187221 0.001528058 18 8 0.000792639 -0.000641589 -0.000327572 19 6 -0.000009116 -0.000498468 -0.000144524 20 1 -0.000294422 -0.000162965 -0.000379817 21 1 -0.000162099 0.000575716 0.000015110 22 1 0.000064348 -0.000058709 0.000071454 23 6 0.000407985 -0.000071624 -0.001150510 24 6 -0.000830486 0.002448248 -0.000593908 25 6 0.000046893 -0.000052695 0.000872286 26 6 0.000426739 0.000367794 -0.000587102 27 6 0.000199764 -0.001285216 -0.000255285 28 1 0.000101114 -0.000307547 0.000143304 29 1 -0.000110559 -0.000383885 -0.000506868 30 1 -0.000020637 -0.000763900 0.000221364 31 1 0.000241122 0.000390741 -0.000449358 32 1 -0.000309282 0.000279873 0.000446361 33 8 0.000285758 -0.001060095 0.001850205 34 8 -0.000613675 -0.002556300 0.000244419 35 8 0.000702547 -0.000367286 -0.000368556 36 1 0.000252828 -0.000043274 0.000209173 37 8 -0.000051238 0.000108800 0.000308402 38 1 0.000247643 -0.000516260 -0.000366080 39 6 -0.001813678 -0.001093961 0.005520068 40 8 0.000011340 0.000441497 -0.002029119 41 8 0.001035535 0.001575415 -0.001404838 42 6 -0.000004692 -0.000031313 -0.000362366 43 6 -0.000193939 0.000279284 0.000562574 44 6 0.000372256 0.000032331 -0.000419007 45 6 -0.000490831 0.000146703 0.000696797 46 6 -0.000628431 0.000844856 -0.000231264 47 1 0.000556012 0.001136310 0.000559957 48 1 0.000025566 -0.000019653 0.000018735 49 1 -0.000156996 -0.000320571 -0.000164335 50 1 0.000531525 -0.000374242 -0.000184736 51 1 0.000032170 0.000133722 0.000148556 52 8 0.001089964 0.001253521 0.000017346 53 8 0.000281878 0.000548386 0.000099766 54 8 -0.000072310 -0.000183689 0.000283752 55 1 0.000019923 0.000049210 -0.000010987 56 8 -0.001147008 0.000620301 -0.000406262 57 1 -0.000207966 -0.000085850 0.000023109 58 6 -0.000273372 -0.001043706 -0.001151797 59 8 0.000116030 0.000664023 -0.000454295 60 8 0.001160316 0.001005412 0.000123519 61 6 -0.000870809 -0.000979552 -0.000057216 62 1 -0.000048875 0.000124744 -0.000212085 63 1 0.000042430 -0.000045147 0.000421211 64 1 0.000018593 -0.000486616 0.000651275 65 6 0.000198571 0.000213083 0.000174972 66 6 0.000342920 0.000057424 0.000145165 67 6 -0.000173406 -0.000609426 -0.000210026 68 6 0.000635414 -0.000080438 0.000354668 69 6 -0.000122851 -0.000163989 -0.000403330 70 1 -0.000056397 -0.000066668 0.000023594 71 1 0.000160382 0.000102517 -0.000158409 72 1 0.000262079 0.000011949 -0.000020378 73 1 -0.000051225 0.000004954 0.000079791 74 1 0.000053197 -0.000004346 -0.000107643 75 8 -0.000050735 -0.000009011 0.000264833 76 8 0.000003883 0.000011141 -0.000103860 77 1 -0.000073874 -0.000019180 -0.000011242 78 8 0.000035927 0.000117535 -0.000176465 79 1 -0.000067109 0.000132701 0.000092096 80 8 -0.001237341 0.000330988 -0.000345034 81 1 -0.000709396 -0.000004805 -0.000257625 82 6 0.000225954 0.000470405 -0.000510067 83 8 -0.000169205 -0.000128760 0.000003264 84 8 0.000018393 -0.000222314 0.000307081 85 6 0.000001273 -0.000033468 0.000024539 86 1 0.000012835 0.000016196 -0.000001495 87 1 0.000004439 -0.000005249 0.000005719 88 1 0.000010363 0.000007799 -0.000019590 89 6 -0.000162588 -0.000303253 -0.000375506 90 1 -0.000070517 0.000247412 -0.000052127 91 1 -0.000050926 0.000102458 -0.000088544 92 1 -0.000012880 -0.000179800 0.000189642 93 19 -0.000722637 -0.001828083 -0.000174205 ------------------------------------------------------------------- Cartesian Forces: Max 0.005520068 RMS 0.000743501 Leave Link 716 at Thu Oct 23 07:08:03 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011565569 RMS 0.001210130 Search for a local minimum. Step number 21 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12101D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -1.99D-03 DEPred=-2.33D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 2.5227D-01 1.5598D+00 Trust test= 8.55D-01 RLast= 5.20D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00295 0.00308 0.00320 0.00410 Eigenvalues --- 0.00531 0.00564 0.00578 0.00782 0.00799 Eigenvalues --- 0.00848 0.00939 0.01013 0.01095 0.01224 Eigenvalues --- 0.01281 0.01327 0.01370 0.01484 0.01500 Eigenvalues --- 0.01515 0.01519 0.01528 0.01540 0.01552 Eigenvalues --- 0.01565 0.01593 0.01613 0.01646 0.01661 Eigenvalues --- 0.01666 0.01709 0.01718 0.01755 0.01846 Eigenvalues --- 0.01939 0.01951 0.02084 0.02131 0.02233 Eigenvalues --- 0.02331 0.02379 0.02771 0.02885 0.03019 Eigenvalues --- 0.03194 0.03371 0.03512 0.03597 0.03785 Eigenvalues --- 0.04104 0.04231 0.04454 0.04482 0.04565 Eigenvalues --- 0.04567 0.04607 0.04703 0.04783 0.04842 Eigenvalues --- 0.04884 0.04933 0.04940 0.05121 0.05191 Eigenvalues --- 0.05284 0.05328 0.05451 0.05476 0.05537 Eigenvalues --- 0.05570 0.05609 0.05814 0.05948 0.06222 Eigenvalues --- 0.06352 0.06469 0.06495 0.06542 0.06645 Eigenvalues --- 0.06730 0.06815 0.06902 0.06951 0.07045 Eigenvalues --- 0.07189 0.07264 0.07316 0.07722 0.07802 Eigenvalues --- 0.07893 0.08218 0.08301 0.08322 0.08731 Eigenvalues --- 0.09133 0.09472 0.09850 0.10117 0.10155 Eigenvalues --- 0.10204 0.10291 0.10339 0.10372 0.10702 Eigenvalues --- 0.10778 0.10789 0.10828 0.10849 0.11282 Eigenvalues --- 0.11682 0.11988 0.12303 0.13010 0.13818 Eigenvalues --- 0.14504 0.14900 0.15050 0.15522 0.15791 Eigenvalues --- 0.15887 0.15943 0.15969 0.15981 0.15991 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16025 0.16167 0.16197 Eigenvalues --- 0.16511 0.16700 0.17020 0.17193 0.17459 Eigenvalues --- 0.18006 0.18539 0.18565 0.19010 0.19136 Eigenvalues --- 0.19284 0.19652 0.19732 0.19972 0.20227 Eigenvalues --- 0.20457 0.20505 0.21897 0.23005 0.23340 Eigenvalues --- 0.23595 0.23893 0.24184 0.24616 0.24798 Eigenvalues --- 0.24942 0.24950 0.24982 0.24995 0.24998 Eigenvalues --- 0.25011 0.25063 0.25308 0.25500 0.25674 Eigenvalues --- 0.25984 0.26104 0.26153 0.26414 0.26487 Eigenvalues --- 0.26597 0.26736 0.27177 0.27850 0.28390 Eigenvalues --- 0.28672 0.29003 0.29704 0.30574 0.30907 Eigenvalues --- 0.31148 0.31285 0.31468 0.31484 0.31530 Eigenvalues --- 0.31565 0.31595 0.31651 0.31671 0.31707 Eigenvalues --- 0.31762 0.31821 0.31887 0.31969 0.32005 Eigenvalues --- 0.32027 0.32072 0.32121 0.32603 0.33283 Eigenvalues --- 0.33476 0.33551 0.33917 0.34055 0.34159 Eigenvalues --- 0.34181 0.34198 0.34224 0.34239 0.34349 Eigenvalues --- 0.34378 0.34454 0.34487 0.36693 0.38365 Eigenvalues --- 0.39010 0.39562 0.39989 0.40588 0.40833 Eigenvalues --- 0.41018 0.41783 0.41952 0.42441 0.43130 Eigenvalues --- 0.43337 0.43530 0.43778 0.44001 0.44057 Eigenvalues --- 0.44117 0.44248 0.44476 0.44992 0.45162 Eigenvalues --- 0.45313 0.45581 0.45810 0.46529 0.47847 Eigenvalues --- 0.48394 0.50248 0.52210 0.52887 0.53961 Eigenvalues --- 0.54685 0.55536 0.56430 0.56967 0.57547 Eigenvalues --- 0.57641 0.57684 0.57839 0.58019 0.58224 Eigenvalues --- 0.61171 0.64629 0.97444 0.98224 0.98300 Eigenvalues --- 1.01086 1.49656 7.58666 RFO step: Lambda=-3.16721177D-03 EMin= 1.99087962D-03 Quartic linear search produced a step of 0.01767. Iteration 1 RMS(Cart)= 0.10430748 RMS(Int)= 0.00261202 Iteration 2 RMS(Cart)= 0.00647052 RMS(Int)= 0.00028409 Iteration 3 RMS(Cart)= 0.00002136 RMS(Int)= 0.00028395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028395 ITry= 1 IFail=0 DXMaxC= 7.99D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54386 0.00007 0.00004 0.00187 0.00227 2.54612 R2 2.58191 -0.00077 -0.00002 0.00039 0.00031 2.58222 R3 2.86038 0.00000 -0.00003 -0.00331 -0.00334 2.85704 R4 2.88487 0.00019 -0.00008 -0.00418 -0.00450 2.88036 R5 2.07034 -0.00041 0.00000 -0.00102 -0.00103 2.06932 R6 2.71925 -0.00147 -0.00005 -0.00552 -0.00604 2.71321 R7 2.64003 -0.00248 -0.00009 -0.01088 -0.01098 2.62905 R8 2.92240 0.00026 0.00001 -0.00032 -0.00034 2.92206 R9 2.06847 -0.00004 -0.00001 -0.00091 -0.00092 2.06756 R10 2.67408 -0.00038 0.00000 -0.00039 -0.00039 2.67369 R11 2.85210 0.00067 0.00005 0.00256 0.00306 2.85516 R12 2.07467 0.00027 0.00000 0.00025 0.00025 2.07492 R13 2.70003 -0.00042 0.00000 -0.00054 -0.00054 2.69949 R14 2.03857 0.00028 -0.00003 -0.00075 -0.00078 2.03779 R15 2.70771 0.00032 -0.00001 -0.00144 -0.00145 2.70625 R16 1.83385 0.00005 0.00000 0.00019 0.00019 1.83404 R17 1.83586 -0.00012 0.00001 0.00033 0.00034 1.83620 R18 2.52321 0.00028 -0.00003 -0.00547 -0.00551 2.51770 R19 2.30329 0.00094 0.00001 -0.00013 -0.00011 2.30318 R20 2.71542 0.00008 -0.00001 -0.00091 -0.00093 2.71449 R21 2.06361 0.00036 0.00000 0.00172 0.00172 2.06533 R22 2.06707 -0.00036 0.00000 -0.00088 -0.00088 2.06619 R23 2.05994 0.00003 0.00000 -0.00014 -0.00014 2.05979 R24 2.90773 -0.00197 0.00005 -0.00238 -0.00235 2.90539 R25 2.07274 -0.00004 -0.00002 -0.00157 -0.00158 2.07116 R26 2.68759 -0.00110 -0.00002 -0.00287 -0.00283 2.68476 R27 2.88238 0.00119 -0.00002 0.00036 0.00035 2.88273 R28 2.88947 0.00015 -0.00002 -0.00036 -0.00039 2.88908 R29 2.07288 0.00052 -0.00003 -0.00010 -0.00014 2.07275 R30 2.69085 -0.00167 -0.00003 -0.00476 -0.00472 2.68613 R31 2.63064 -0.00202 -0.00002 -0.00448 -0.00450 2.62615 R32 2.95337 -0.00053 -0.00001 -0.00357 -0.00362 2.94975 R33 2.07895 -0.00008 -0.00001 -0.00088 -0.00088 2.07807 R34 2.66810 0.00042 0.00000 0.00039 0.00040 2.66849 R35 2.93080 0.00079 0.00002 -0.00050 -0.00052 2.93028 R36 2.06871 0.00008 -0.00001 -0.00063 -0.00063 2.06808 R37 2.68564 0.00013 0.00002 0.00152 0.00154 2.68718 R38 2.06873 -0.00016 -0.00001 -0.00172 -0.00173 2.06700 R39 2.71538 0.00019 0.00001 0.00127 0.00128 2.71666 R40 1.84503 0.00024 0.00000 0.00021 0.00021 1.84524 R41 1.83193 -0.00011 0.00000 0.00021 0.00021 1.83214 R42 2.55929 -0.00122 -0.00009 -0.00671 -0.00680 2.55250 R43 2.28068 0.00003 0.00002 0.00112 0.00113 2.28182 R44 2.73583 -0.00001 -0.00002 0.00014 0.00012 2.73596 R45 2.91141 0.00032 -0.00006 0.00360 0.00355 2.91496 R46 2.08045 0.00000 -0.00001 -0.00061 -0.00061 2.07984 R47 2.70119 -0.00112 0.00002 0.00042 0.00043 2.70162 R48 2.89890 -0.00161 0.00003 0.00128 0.00131 2.90021 R49 2.91987 0.00154 -0.00001 0.00040 0.00041 2.92028 R50 2.05275 0.00002 -0.00002 -0.00229 -0.00231 2.05043 R51 2.72565 -0.00119 0.00002 -0.00189 -0.00186 2.72378 R52 2.64639 -0.00060 0.00003 -0.00103 -0.00100 2.64539 R53 2.96093 0.00126 -0.00002 0.00147 0.00145 2.96237 R54 2.08114 0.00003 0.00000 -0.00057 -0.00057 2.08057 R55 2.67364 -0.00018 0.00001 -0.00039 -0.00038 2.67326 R56 2.89622 -0.00186 -0.00007 -0.00788 -0.00797 2.88825 R57 2.07514 0.00006 -0.00001 -0.00061 -0.00061 2.07453 R58 2.69433 0.00019 -0.00001 0.00038 0.00037 2.69470 R59 2.06070 -0.00013 -0.00001 -0.00094 -0.00095 2.05975 R60 2.70090 -0.00075 0.00003 -0.00081 -0.00078 2.70012 R61 1.84335 0.00001 0.00001 0.00012 0.00013 1.84348 R62 1.83412 -0.00007 0.00000 0.00006 0.00007 1.83419 R63 2.55565 -0.00087 0.00002 -0.00185 -0.00183 2.55382 R64 2.28248 -0.00110 -0.00001 -0.00286 -0.00287 2.27960 R65 6.37349 0.00023 0.00079 0.06202 0.06281 6.43630 R66 2.73564 -0.00088 0.00001 -0.00063 -0.00062 2.73502 R67 2.06662 0.00006 0.00000 0.00036 0.00037 2.06699 R68 2.05991 -0.00009 0.00000 -0.00010 -0.00010 2.05981 R69 2.05887 0.00075 -0.00002 -0.00013 -0.00015 2.05872 R70 2.89817 0.00020 -0.00002 0.00060 0.00059 2.89876 R71 2.07868 0.00004 -0.00001 -0.00043 -0.00044 2.07824 R72 2.70277 -0.00023 0.00000 -0.00046 -0.00046 2.70231 R73 2.89975 0.00010 -0.00002 0.00023 0.00021 2.89996 R74 2.90400 0.00038 -0.00002 -0.00080 -0.00081 2.90319 R75 2.06948 0.00004 -0.00001 -0.00075 -0.00075 2.06873 R76 2.67200 -0.00029 -0.00001 -0.00098 -0.00099 2.67102 R77 2.67317 -0.00010 0.00001 0.00051 0.00053 2.67369 R78 2.90185 0.00010 -0.00001 -0.00051 -0.00052 2.90132 R79 2.06512 0.00018 -0.00001 -0.00014 -0.00015 2.06497 R80 2.67874 0.00015 0.00002 0.00090 0.00092 2.67965 R81 2.91608 0.00049 0.00004 -0.00122 -0.00118 2.91490 R82 2.07486 -0.00002 0.00000 -0.00085 -0.00085 2.07401 R83 2.70252 0.00194 -0.00001 0.00030 0.00029 2.70281 R84 2.07436 0.00002 -0.00001 -0.00060 -0.00060 2.07375 R85 1.83492 -0.00007 0.00001 0.00024 0.00025 1.83517 R86 1.83974 0.00008 0.00001 0.00021 0.00021 1.83995 R87 1.84362 0.00027 0.00000 0.00044 0.00044 1.84405 R88 2.51970 -0.00017 0.00000 -0.00078 -0.00079 2.51891 R89 2.29612 -0.00002 0.00000 -0.00043 -0.00043 2.29569 R90 2.72943 0.00003 -0.00001 -0.00018 -0.00018 2.72925 R91 2.06430 0.00000 0.00000 0.00004 0.00005 2.06435 R92 2.05813 0.00000 0.00000 -0.00006 -0.00006 2.05808 R93 2.06435 -0.00001 0.00000 0.00000 0.00000 2.06435 R94 2.06152 0.00006 -0.00001 0.00032 0.00031 2.06183 R95 2.06268 0.00012 0.00000 -0.00023 -0.00024 2.06244 R96 2.06376 0.00010 0.00001 0.00025 0.00025 2.06402 A1 2.13921 -0.00019 -0.00009 -0.00630 -0.00799 2.13123 A2 2.26744 0.00210 0.00015 0.00754 0.00841 2.27585 A3 1.87626 -0.00192 -0.00005 -0.00085 -0.00018 1.87609 A4 1.90640 -0.00023 0.00007 0.00584 0.00611 1.91251 A5 1.91827 0.00103 -0.00030 -0.02000 -0.02255 1.89572 A6 2.02474 0.00312 0.00020 0.01376 0.01428 2.03902 A7 1.90257 -0.00018 0.00014 0.00868 0.00937 1.91195 A8 1.96878 -0.00005 0.00007 0.00727 0.00686 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-3.06678 0.00014 -0.00005 -0.00029 -0.00034 -3.06712 D218 1.10872 0.00002 -0.00006 -0.00109 -0.00115 1.10757 D219 -2.95628 -0.00003 -0.00002 -0.00009 -0.00010 -2.95638 D220 -0.85460 0.00001 -0.00002 -0.00092 -0.00094 -0.85554 D221 1.18666 0.00003 -0.00001 -0.00035 -0.00036 1.18630 D222 -0.98937 -0.00008 0.00011 0.00552 0.00563 -0.98374 D223 1.03973 -0.00017 0.00012 0.00656 0.00668 1.04641 D224 3.12859 -0.00008 0.00007 0.00884 0.00890 3.13749 D225 1.06689 -0.00005 0.00015 0.00787 0.00802 1.07491 D226 3.09599 -0.00014 0.00016 0.00891 0.00907 3.10506 D227 -1.09834 -0.00004 0.00011 0.01119 0.01129 -1.08704 D228 3.11583 -0.00004 0.00015 0.00824 0.00839 3.12423 D229 -1.13825 -0.00014 0.00016 0.00928 0.00944 -1.12881 D230 0.95061 -0.00004 0.00011 0.01156 0.01166 0.96227 D231 -0.80929 -0.00006 0.00039 0.02189 0.02228 -0.78700 D232 1.34294 0.00003 0.00038 0.02188 0.02226 1.36520 D233 -2.87195 0.00010 0.00039 0.02224 0.02263 -2.84932 D234 -1.01651 -0.00031 -0.00010 -0.00991 -0.01000 -1.02651 D235 1.01847 0.00000 -0.00011 -0.00735 -0.00746 1.01100 D236 3.09814 0.00014 -0.00015 -0.00555 -0.00570 3.09243 D237 -3.06809 -0.00022 -0.00009 -0.01079 -0.01088 -3.07896 D238 -1.03311 0.00009 -0.00011 -0.00823 -0.00834 -1.04145 D239 1.04656 0.00023 -0.00015 -0.00644 -0.00658 1.03997 D240 1.14125 -0.00068 -0.00011 -0.01498 -0.01508 1.12617 D241 -3.10696 -0.00037 -0.00012 -0.01242 -0.01254 -3.11951 D242 -1.02729 -0.00023 -0.00016 -0.01063 -0.01079 -1.03808 D243 -1.58352 -0.00012 0.00000 -0.00451 -0.00451 -1.58803 D244 2.56111 0.00040 -0.00004 -0.00180 -0.00184 2.55927 D245 0.50686 -0.00005 -0.00006 -0.00418 -0.00424 0.50262 D246 3.13344 -0.00013 0.00006 -0.00676 -0.00671 3.12674 D247 0.02776 0.00014 -0.00012 0.00352 0.00341 0.03117 D248 1.05299 0.00003 0.00003 0.00273 0.00277 1.05576 D249 3.13820 0.00002 0.00003 0.00292 0.00295 3.14114 D250 -1.05658 0.00002 0.00003 0.00338 0.00342 -1.05316 Item Value Threshold Converged? Maximum Force 0.011566 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.799052 0.001800 NO RMS Displacement 0.107091 0.001200 NO Predicted change in Energy=-2.071439D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:08:03 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460754 0.157479 2.597612 2 6 0 -4.019242 -0.746832 0.457636 3 6 0 -5.406564 -0.133547 0.607538 4 6 0 -5.834919 -0.396483 2.069862 5 6 0 -4.725832 -0.021973 3.025080 6 1 0 -6.112434 -0.625975 -0.067980 7 1 0 -6.711963 0.228774 2.283066 8 1 0 -4.984568 0.051796 4.069328 9 1 0 -4.045718 -1.795501 0.771797 10 8 0 -3.103862 -0.018848 1.290428 11 8 0 -3.376835 -0.556100 -0.761572 12 8 0 -5.425655 1.242167 0.277599 13 1 0 -4.673743 1.665447 0.721895 14 8 0 -6.124392 -1.778994 2.283176 15 1 0 -7.026511 -1.956876 1.969020 16 6 0 -2.215653 0.551297 3.359460 17 8 0 -2.237085 1.032235 4.601753 18 8 0 -1.131022 0.428370 2.817327 19 6 0 -3.382652 1.419215 5.377189 20 1 0 -4.087971 2.007788 4.785081 21 1 0 -3.871726 0.540944 5.807222 22 1 0 -2.977326 2.032207 6.182200 23 6 0 -2.965170 -0.304629 -3.002911 24 6 0 -1.055488 -1.367102 -1.942746 25 6 0 -1.651040 -2.710977 -2.363051 26 6 0 -3.192215 -2.645593 -2.124221 27 6 0 -3.718054 -1.192271 -1.998396 28 1 0 -3.084869 -0.707724 -4.015049 29 1 0 -1.230274 -3.475477 -1.693902 30 1 0 -3.655982 -3.075019 -3.017632 31 1 0 -4.796618 -1.162144 -2.177887 32 1 0 -1.287481 -1.269310 -0.875179 33 8 0 -1.589393 -0.256756 -2.651659 34 8 0 0.324909 -1.207535 -1.960106 35 8 0 -1.381636 -3.039236 -3.709792 36 1 0 -0.470948 -3.391195 -3.725598 37 8 0 -3.629598 -3.437360 -1.027013 38 1 0 -2.949123 -3.422158 -0.336574 39 6 0 -3.587528 1.088063 -2.990707 40 8 0 -2.835521 2.027787 -2.377637 41 8 0 -4.656340 1.299439 -3.511266 42 6 0 1.979124 0.153641 -3.035018 43 6 0 2.715033 -0.829893 -0.935247 44 6 0 3.160645 -1.993647 -1.849143 45 6 0 2.156292 -2.277829 -3.018736 46 6 0 1.144046 -1.139076 -3.139513 47 1 0 2.892789 0.022422 -3.634452 48 1 0 3.198259 -2.888382 -1.208669 49 1 0 2.755412 -2.314183 -3.937914 50 1 0 0.550256 -1.179209 -4.052662 51 1 0 1.872837 -1.152028 -0.331717 52 8 0 2.325291 0.352127 -1.662201 53 8 0 3.763916 -0.405171 -0.111163 54 8 0 4.425301 -1.726351 -2.423920 55 1 0 5.034630 -1.575112 -1.677259 56 8 0 1.403722 -3.478908 -2.862360 57 1 0 2.000949 -4.235458 -2.976538 58 6 0 1.266784 1.424320 -3.518056 59 8 0 1.825959 2.613148 -3.201256 60 8 0 0.216279 1.399222 -4.110512 61 6 0 3.249584 2.762888 -2.987752 62 1 0 3.812884 2.247810 -3.771203 63 1 0 3.433038 3.834727 -3.062659 64 1 0 3.543925 2.383616 -2.009810 65 6 0 4.956026 -0.269357 1.924566 66 6 0 4.365517 2.031983 2.242172 67 6 0 2.955748 1.796980 1.678664 68 6 0 2.545280 0.337849 1.922885 69 6 0 3.596935 -0.599427 1.294530 70 1 0 4.909202 -0.488912 3.001167 71 1 0 2.983242 1.972445 0.600458 72 1 0 2.552003 0.143830 3.003097 73 1 0 3.340928 -1.645408 1.505795 74 1 0 4.751992 3.009116 1.935138 75 8 0 5.300781 1.104645 1.729201 76 8 0 4.230857 1.957523 3.648636 77 1 0 5.057032 2.264806 4.056198 78 8 0 2.015724 2.713896 2.213808 79 1 0 2.181570 2.751636 3.172496 80 8 0 1.232719 0.083063 1.415012 81 1 0 0.587133 0.251522 2.127110 82 6 0 6.087828 -1.119413 1.331765 83 8 0 7.273881 -0.703609 1.775775 84 8 0 5.920122 -2.073423 0.598594 85 6 0 8.419107 -1.443289 1.299118 86 1 0 8.479847 -1.383722 0.210030 87 1 0 9.283094 -0.966519 1.759908 88 1 0 8.345572 -2.490521 1.601186 89 6 0 -3.440868 3.342863 -2.361144 90 1 0 -2.728530 3.988635 -1.845397 91 1 0 -3.603157 3.696639 -3.380776 92 1 0 -4.395114 3.304227 -1.831155 93 19 0 -0.428739 1.293823 -0.567020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0714730 0.0387207 0.0318214 Leave Link 202 at Thu Oct 23 07:08:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9282.9438688056 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:08:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.75D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 839 847 849 850 850 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:08:06 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:08:06 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.014682 0.003233 -0.007916 Rot= 0.999999 0.000925 0.000417 -0.000029 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81973665532 Leave Link 401 at Thu Oct 23 07:08:26 2014, MaxMem= 1048576000 cpu: 154.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99098593001 DIIS: error= 3.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99098593001 IErMin= 1 ErrMin= 3.24D-03 ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.33D-04 MaxDP=3.21D-02 OVMax= 3.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.33D-04 CP: 9.99D-01 E= -3496.04454992763 Delta-E= -0.053563997624 Rises=F Damp=F DIIS: error= 6.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04454992763 IErMin= 2 ErrMin= 6.62D-04 ErrMax= 6.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.62D-03 Coeff-Com: -0.281D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.279D-01 0.103D+01 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=1.44D-02 DE=-5.36D-02 OVMax= 2.40D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.04D-05 CP: 9.99D-01 1.04D+00 E= -3496.04297975417 Delta-E= 0.001570173465 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04454992763 IErMin= 2 ErrMin= 6.62D-04 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-03 BMatP= 1.07D-03 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: -0.518D-01 0.701D+00 0.351D+00 Coeff-En: 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.108D-01 0.700D+00 0.311D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=5.69D-05 MaxDP=9.89D-03 DE= 1.57D-03 OVMax= 1.60D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 9.99D-01 1.07D+00 4.22D-01 E= -3496.04575044500 Delta-E= -0.002770690828 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04575044500 IErMin= 4 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.226D-01 0.240D+00 0.127D+00 0.655D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.240D+00 0.127D+00 0.656D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.52D-03 DE=-2.77D-03 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.11D-06 CP: 9.99D-01 1.08D+00 4.24D-01 8.16D-01 E= -3496.04577192223 Delta-E= -0.000021477232 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04577192223 IErMin= 5 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 3.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.705D-02 0.608D-01 0.349D-01 0.408D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.274D+00 0.726D+00 Coeff: -0.704D-02 0.608D-01 0.349D-01 0.408D+00 0.503D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=5.56D-04 DE=-2.15D-05 OVMax= 6.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 9.99D-01 1.08D+00 4.24D-01 8.97D-01 6.59D-01 E= -3496.04578520595 Delta-E= -0.000013283721 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04578520595 IErMin= 6 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 1.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-03 0.465D-03 0.186D-02 0.109D+00 0.222D+00 0.667D+00 Coeff: -0.763D-03 0.465D-03 0.186D-02 0.109D+00 0.222D+00 0.667D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.63D-04 DE=-1.33D-05 OVMax= 2.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.35D-07 CP: 9.99D-01 1.08D+00 4.29D-01 9.15D-01 7.01D-01 CP: 7.36D-01 E= -3496.04578568938 Delta-E= -0.000000483435 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04578568938 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.732D-02-0.322D-02 0.194D-01 0.793D-01 0.414D+00 Coeff-Com: 0.497D+00 Coeff: 0.356D-03-0.732D-02-0.322D-02 0.194D-01 0.793D-01 0.414D+00 Coeff: 0.497D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=9.28D-05 DE=-4.83D-07 OVMax= 9.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 9.99D-01 1.08D+00 4.28D-01 9.19D-01 7.10D-01 CP: 8.06D-01 5.88D-01 E= -3496.04578585035 Delta-E= -0.000000160968 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04578585035 IErMin= 8 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.498D-02-0.245D-02-0.171D-02 0.234D-01 0.186D+00 Coeff-Com: 0.326D+00 0.473D+00 Coeff: 0.337D-03-0.498D-02-0.245D-02-0.171D-02 0.234D-01 0.186D+00 Coeff: 0.326D+00 0.473D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.23D-05 DE=-1.61D-07 OVMax= 4.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 9.99D-01 1.08D+00 4.28D-01 9.19D-01 7.15D-01 CP: 8.19D-01 6.65D-01 6.58D-01 E= -3496.04578587692 Delta-E= -0.000000026565 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04578587692 IErMin= 9 ErrMin= 9.08D-07 ErrMax= 9.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-04-0.112D-02-0.648D-03-0.412D-02-0.192D-02 0.227D-01 Coeff-Com: 0.783D-01 0.231D+00 0.676D+00 Coeff: 0.983D-04-0.112D-02-0.648D-03-0.412D-02-0.192D-02 0.227D-01 Coeff: 0.783D-01 0.231D+00 0.676D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=8.09D-06 DE=-2.66D-08 OVMax= 1.48D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.53D-08 CP: 9.99D-01 1.08D+00 4.28D-01 9.20D-01 7.16D-01 CP: 8.26D-01 6.78D-01 7.33D-01 8.55D-01 E= -3496.04578587879 Delta-E= -0.000000001874 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04578587879 IErMin=10 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04 0.216D-04-0.467D-04-0.191D-02-0.361D-02-0.947D-02 Coeff-Com: 0.329D-02 0.638D-01 0.350D+00 0.598D+00 Coeff: 0.116D-04 0.216D-04-0.467D-04-0.191D-02-0.361D-02-0.947D-02 Coeff: 0.329D-02 0.638D-01 0.350D+00 0.598D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.22D-06 DE=-1.87D-09 OVMax= 5.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 9.99D-01 1.08D+00 4.28D-01 9.20D-01 7.16D-01 CP: 8.26D-01 6.84D-01 7.50D-01 9.07D-01 7.10D-01 E= -3496.04578587872 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04578587879 IErMin=11 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-05 0.157D-03 0.533D-04-0.655D-03-0.192D-02-0.835D-02 Coeff-Com: -0.762D-02 0.877D-02 0.121D+00 0.349D+00 0.540D+00 Coeff: -0.546D-05 0.157D-03 0.533D-04-0.655D-03-0.192D-02-0.835D-02 Coeff: -0.762D-02 0.877D-02 0.121D+00 0.349D+00 0.540D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=9.21D-09 MaxDP=8.78D-07 DE= 7.28D-11 OVMax= 1.44D-06 SCF Done: E(RB3LYP) = -3496.04578588 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0075 KE= 3.470118497665D+03 PE=-2.673754843427D+04 EE= 1.048844028192D+04 Leave Link 502 at Thu Oct 23 07:13:49 2014, MaxMem= 1048576000 cpu: 2575.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:13:50 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:13:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:15:19 2014, MaxMem= 1048576000 cpu: 710.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.75164268D-01 5.10279670D-01 2.93728137D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428004 0.001001831 0.003002377 2 6 0.002255860 -0.000795628 -0.001629868 3 6 -0.001371109 0.000759645 -0.000924306 4 6 -0.000330439 -0.000912718 0.000754987 5 6 0.001173580 -0.000305311 -0.001163134 6 1 -0.000265752 -0.000178974 0.000111087 7 1 -0.000042959 0.000750531 0.000010791 8 1 -0.000029731 -0.000343615 0.000657664 9 1 -0.000488221 0.000115893 0.000431048 10 8 0.000468026 0.000969776 0.002638852 11 8 -0.001670073 0.000593551 -0.001551747 12 8 -0.000532236 -0.000172993 -0.000162991 13 1 0.000357402 -0.000195202 -0.000197564 14 8 0.000003591 0.000820141 0.000414471 15 1 0.000311198 0.000173995 -0.000033273 16 6 -0.002175332 -0.001296802 0.001443391 17 8 0.000992022 0.000215486 0.001259542 18 8 0.000293202 0.000649835 -0.001457396 19 6 -0.000926242 0.000451308 -0.000092906 20 1 0.000143710 -0.000434331 -0.000076613 21 1 0.000010767 0.000045948 -0.000067631 22 1 -0.000061528 0.000082370 0.000072755 23 6 -0.002853710 -0.002557065 0.000932069 24 6 0.000213249 0.001602991 -0.000229401 25 6 0.000193634 0.000324105 -0.000588099 26 6 0.000069177 -0.000151452 -0.001530923 27 6 0.001312089 -0.001608277 -0.000880930 28 1 -0.000003957 0.000373057 -0.000587856 29 1 -0.000199179 0.000154814 0.000530638 30 1 -0.000139722 -0.000360791 -0.000265033 31 1 -0.000348938 0.000458363 -0.000130663 32 1 -0.000272195 -0.000217289 0.001116859 33 8 -0.000471972 -0.000719723 -0.000044204 34 8 0.001388241 -0.000274119 0.000951605 35 8 -0.000996348 0.000261531 -0.000147225 36 1 0.000738061 0.000546358 0.000076063 37 8 0.000325117 0.000031731 0.000763070 38 1 0.000016445 -0.000509174 -0.000386161 39 6 0.004269835 0.001995176 -0.006259950 40 8 -0.001759321 -0.000136866 0.002146112 41 8 -0.001040035 0.000162788 0.002577971 42 6 -0.000417241 -0.000789906 0.000728088 43 6 -0.001118509 0.000404145 -0.000173053 44 6 -0.000060119 -0.000736651 -0.000221975 45 6 0.000898939 0.001164805 -0.000590542 46 6 -0.000322230 0.001371967 0.000185332 47 1 0.000203522 -0.000053359 -0.000283717 48 1 0.000220555 -0.000350094 0.000214645 49 1 0.000456629 -0.000449504 0.000014525 50 1 -0.000560489 -0.000166337 0.000096691 51 1 -0.000838535 -0.000263065 0.000331359 52 8 0.000122282 0.001260941 -0.000851725 53 8 0.001314979 -0.000000241 -0.000324800 54 8 -0.000218726 -0.000257049 -0.000208386 55 1 -0.000184141 0.000133175 -0.000134345 56 8 0.001024591 -0.001690032 0.000091662 57 1 0.000042699 -0.000093610 0.000065489 58 6 0.001170081 -0.000734972 0.001056735 59 8 0.001003864 0.001211274 -0.000353365 60 8 -0.001182875 -0.000160332 -0.001175422 61 6 -0.000509997 -0.000427091 0.000015103 62 1 0.000000894 0.000132844 -0.000239257 63 1 0.000015033 -0.000015238 0.000361546 64 1 -0.000014907 -0.000385138 0.000417879 65 6 -0.000114618 0.000453958 -0.000501391 66 6 -0.000172356 -0.000134567 -0.000150977 67 6 -0.000260669 -0.000125705 -0.000142223 68 6 -0.000030136 0.000410732 -0.000723976 69 6 -0.000439206 0.000056564 -0.000342284 70 1 -0.000070013 -0.000117999 0.000196772 71 1 -0.000083528 -0.000081544 -0.000062088 72 1 0.000035560 -0.000030654 0.000383716 73 1 0.000018889 -0.000271430 0.000065323 74 1 0.000189133 0.000275201 -0.000056683 75 8 0.000180318 -0.000098049 0.000422429 76 8 0.000504203 0.000031966 0.000247264 77 1 -0.000159404 -0.000063444 -0.000072376 78 8 0.000158577 0.000283449 0.000148537 79 1 -0.000071382 -0.000055798 -0.000036242 80 8 0.000620025 0.000004979 0.000022007 81 1 0.000514920 -0.000140027 -0.000453428 82 6 -0.000465975 -0.000141385 0.000527937 83 8 0.000498344 0.000232322 -0.000094773 84 8 -0.000065128 -0.000146095 -0.000237746 85 6 0.000041231 -0.000147676 -0.000098189 86 1 0.000005344 0.000018430 -0.000006257 87 1 -0.000080302 0.000135223 0.000096914 88 1 -0.000022568 0.000000170 -0.000007121 89 6 0.000028371 0.000327987 -0.000216340 90 1 -0.000103231 -0.000242901 -0.000077708 91 1 -0.000098303 -0.000143573 -0.000071584 92 1 -0.000095548 0.000194514 0.000067186 93 19 0.000362947 -0.000962074 0.000667350 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259950 RMS 0.000856535 Leave Link 716 at Thu Oct 23 07:15:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012236721 RMS 0.001261444 Search for a local minimum. Step number 22 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12614D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.20D-03 DEPred=-2.07D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 4.2426D-01 1.6997D+00 Trust test= 5.79D-01 RLast= 5.67D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00296 0.00309 0.00318 0.00396 Eigenvalues --- 0.00528 0.00565 0.00574 0.00785 0.00815 Eigenvalues --- 0.00913 0.00982 0.01009 0.01097 0.01221 Eigenvalues --- 0.01282 0.01329 0.01369 0.01470 0.01500 Eigenvalues --- 0.01515 0.01521 0.01531 0.01540 0.01551 Eigenvalues --- 0.01573 0.01593 0.01614 0.01643 0.01662 Eigenvalues --- 0.01668 0.01710 0.01755 0.01769 0.01867 Eigenvalues --- 0.01942 0.02027 0.02094 0.02152 0.02233 Eigenvalues --- 0.02333 0.02679 0.02771 0.02891 0.03077 Eigenvalues --- 0.03188 0.03378 0.03545 0.03621 0.03796 Eigenvalues --- 0.04101 0.04220 0.04457 0.04485 0.04521 Eigenvalues --- 0.04595 0.04608 0.04703 0.04777 0.04825 Eigenvalues --- 0.04874 0.04931 0.04931 0.05128 0.05208 Eigenvalues --- 0.05289 0.05373 0.05456 0.05516 0.05542 Eigenvalues --- 0.05568 0.05608 0.05832 0.05958 0.06207 Eigenvalues --- 0.06362 0.06476 0.06501 0.06562 0.06602 Eigenvalues --- 0.06729 0.06801 0.06925 0.07000 0.07071 Eigenvalues --- 0.07192 0.07296 0.07310 0.07696 0.07778 Eigenvalues --- 0.07919 0.08212 0.08305 0.08374 0.08678 Eigenvalues --- 0.09128 0.09488 0.09851 0.10125 0.10150 Eigenvalues --- 0.10203 0.10286 0.10339 0.10388 0.10691 Eigenvalues --- 0.10777 0.10779 0.10830 0.10843 0.11276 Eigenvalues --- 0.11699 0.11907 0.12307 0.12882 0.13906 Eigenvalues --- 0.14550 0.14893 0.15086 0.15503 0.15770 Eigenvalues --- 0.15879 0.15939 0.15961 0.15983 0.15992 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16014 0.16027 0.16149 0.16248 Eigenvalues --- 0.16501 0.16850 0.16993 0.17193 0.17337 Eigenvalues --- 0.18034 0.18450 0.18562 0.18938 0.19074 Eigenvalues --- 0.19151 0.19643 0.19825 0.20079 0.20279 Eigenvalues --- 0.20411 0.20716 0.22171 0.22839 0.23363 Eigenvalues --- 0.23662 0.23991 0.24158 0.24616 0.24811 Eigenvalues --- 0.24934 0.24956 0.24975 0.24985 0.24999 Eigenvalues --- 0.25014 0.25050 0.25308 0.25519 0.25766 Eigenvalues --- 0.25834 0.26109 0.26186 0.26418 0.26514 Eigenvalues --- 0.26539 0.26720 0.26949 0.27758 0.28192 Eigenvalues --- 0.28680 0.28945 0.29479 0.30115 0.30777 Eigenvalues --- 0.31147 0.31229 0.31471 0.31482 0.31528 Eigenvalues --- 0.31564 0.31594 0.31616 0.31671 0.31706 Eigenvalues --- 0.31761 0.31815 0.31895 0.31969 0.32006 Eigenvalues --- 0.32025 0.32067 0.32122 0.32540 0.33272 Eigenvalues --- 0.33426 0.33499 0.33631 0.34039 0.34153 Eigenvalues --- 0.34173 0.34191 0.34223 0.34239 0.34296 Eigenvalues --- 0.34377 0.34387 0.34462 0.36490 0.38068 Eigenvalues --- 0.39036 0.39762 0.40167 0.40602 0.40892 Eigenvalues --- 0.41007 0.41866 0.42013 0.42314 0.43163 Eigenvalues --- 0.43356 0.43549 0.43752 0.44005 0.44066 Eigenvalues --- 0.44150 0.44188 0.44429 0.44896 0.45217 Eigenvalues --- 0.45278 0.45587 0.45805 0.46432 0.47897 Eigenvalues --- 0.48512 0.50435 0.52062 0.52884 0.54561 Eigenvalues --- 0.55284 0.55543 0.56625 0.56970 0.57547 Eigenvalues --- 0.57641 0.57832 0.58016 0.58203 0.58285 Eigenvalues --- 0.62836 0.65016 0.97447 0.98290 0.98394 Eigenvalues --- 1.01117 1.47020 7.85450 RFO step: Lambda=-1.70006862D-03 EMin= 2.49367854D-03 Quartic linear search produced a step of -0.20485. Iteration 1 RMS(Cart)= 0.09623893 RMS(Int)= 0.00128756 Iteration 2 RMS(Cart)= 0.00472956 RMS(Int)= 0.00013174 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00013169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013169 ITry= 1 IFail=0 DXMaxC= 5.79D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54612 -0.00196 -0.00046 -0.00150 -0.00199 2.54413 R2 2.58222 0.00382 -0.00006 0.00387 0.00384 2.58607 R3 2.85704 -0.00095 0.00069 -0.00242 -0.00174 2.85530 R4 2.88036 0.00238 0.00092 0.00361 0.00459 2.88495 R5 2.06932 0.00002 0.00021 -0.00022 -0.00001 2.06930 R6 2.71321 0.00494 0.00124 0.00542 0.00671 2.71992 R7 2.62905 0.00447 0.00225 0.00027 0.00252 2.63157 R8 2.92206 0.00117 0.00007 0.00525 0.00528 2.92734 R9 2.06756 0.00018 0.00019 0.00007 0.00026 2.06782 R10 2.67369 -0.00027 0.00008 -0.00081 -0.00073 2.67296 R11 2.85516 -0.00096 -0.00063 0.00117 0.00047 2.85563 R12 2.07492 0.00046 -0.00005 0.00142 0.00137 2.07629 R13 2.69949 -0.00097 0.00011 -0.00206 -0.00195 2.69753 R14 2.03779 0.00062 0.00016 0.00126 0.00143 2.03921 R15 2.70625 0.00330 0.00030 0.00503 0.00533 2.71159 R16 1.83404 0.00010 -0.00004 0.00026 0.00022 1.83426 R17 1.83620 -0.00031 -0.00007 -0.00027 -0.00034 1.83587 R18 2.51770 0.00115 0.00113 -0.00140 -0.00027 2.51743 R19 2.30318 0.00084 0.00002 0.00174 0.00176 2.30494 R20 2.71449 0.00062 0.00019 0.00040 0.00059 2.71508 R21 2.06533 -0.00028 -0.00035 0.00019 -0.00016 2.06517 R22 2.06619 -0.00007 0.00018 -0.00054 -0.00036 2.06583 R23 2.05979 0.00008 0.00003 0.00013 0.00016 2.05995 R24 2.90539 0.00130 0.00048 -0.00051 -0.00004 2.90535 R25 2.07116 0.00041 0.00032 0.00025 0.00058 2.07174 R26 2.68476 0.00224 0.00058 0.00021 0.00077 2.68554 R27 2.88273 0.00146 -0.00007 0.00431 0.00423 2.88696 R28 2.88908 -0.00060 0.00008 -0.00110 -0.00102 2.88807 R29 2.07275 0.00113 0.00003 0.00387 0.00390 2.07665 R30 2.68613 0.00047 0.00097 -0.00242 -0.00145 2.68467 R31 2.62615 0.00330 0.00092 0.00081 0.00174 2.62788 R32 2.94975 0.00034 0.00074 -0.00288 -0.00212 2.94763 R33 2.07807 0.00014 0.00018 0.00000 0.00018 2.07825 R34 2.66849 -0.00017 -0.00008 0.00002 -0.00006 2.66844 R35 2.93028 0.00114 0.00011 0.00132 0.00144 2.93172 R36 2.06808 0.00042 0.00013 0.00086 0.00099 2.06907 R37 2.68718 0.00045 -0.00031 0.00133 0.00102 2.68819 R38 2.06700 0.00038 0.00035 0.00000 0.00035 2.06736 R39 2.71666 0.00211 -0.00026 0.00294 0.00267 2.71933 R40 1.84524 0.00049 -0.00004 0.00063 0.00058 1.84583 R41 1.83214 -0.00027 -0.00004 -0.00023 -0.00028 1.83186 R42 2.55250 -0.00029 0.00139 -0.00450 -0.00311 2.54939 R43 2.28182 -0.00016 -0.00023 0.00057 0.00034 2.28215 R44 2.73596 0.00023 -0.00003 0.00032 0.00029 2.73625 R45 2.91496 -0.00019 -0.00073 0.00248 0.00176 2.91671 R46 2.07984 0.00033 0.00013 0.00051 0.00064 2.08047 R47 2.70162 -0.00116 -0.00009 -0.00189 -0.00198 2.69963 R48 2.90021 -0.00174 -0.00027 -0.00246 -0.00273 2.89748 R49 2.92028 0.00016 -0.00008 0.00178 0.00170 2.92198 R50 2.05043 0.00091 0.00047 0.00094 0.00142 2.05185 R51 2.72378 -0.00028 0.00038 -0.00148 -0.00110 2.72268 R52 2.64539 0.00093 0.00021 0.00082 0.00102 2.64641 R53 2.96237 -0.00098 -0.00030 0.00000 -0.00029 2.96208 R54 2.08057 0.00042 0.00012 0.00069 0.00081 2.08137 R55 2.67326 -0.00025 0.00008 -0.00061 -0.00053 2.67273 R56 2.88825 0.00259 0.00163 0.00208 0.00371 2.89196 R57 2.07453 0.00025 0.00013 0.00044 0.00056 2.07510 R58 2.69470 0.00096 -0.00008 0.00146 0.00138 2.69609 R59 2.05975 0.00023 0.00019 0.00008 0.00027 2.06002 R60 2.70012 -0.00098 0.00016 -0.00112 -0.00096 2.69916 R61 1.84348 -0.00020 -0.00003 -0.00025 -0.00027 1.84321 R62 1.83419 0.00009 -0.00001 0.00008 0.00006 1.83425 R63 2.55382 0.00071 0.00037 0.00044 0.00082 2.55464 R64 2.27960 0.00161 0.00059 -0.00008 0.00051 2.28012 R65 6.43630 0.00043 -0.01287 0.05195 0.03908 6.47538 R66 2.73502 -0.00049 0.00013 -0.00115 -0.00103 2.73400 R67 2.06699 0.00011 -0.00008 0.00045 0.00038 2.06737 R68 2.05981 -0.00004 0.00002 -0.00015 -0.00013 2.05968 R69 2.05872 0.00051 0.00003 0.00126 0.00129 2.06001 R70 2.89876 0.00004 -0.00012 0.00014 0.00002 2.89878 R71 2.07824 0.00022 0.00009 0.00037 0.00046 2.07870 R72 2.70231 -0.00010 0.00009 0.00012 0.00022 2.70253 R73 2.89996 -0.00011 -0.00004 -0.00008 -0.00012 2.89984 R74 2.90319 0.00035 0.00017 0.00147 0.00163 2.90482 R75 2.06873 0.00033 0.00015 0.00048 0.00063 2.06936 R76 2.67102 -0.00020 0.00020 -0.00002 0.00018 2.67120 R77 2.67369 0.00014 -0.00011 0.00070 0.00059 2.67428 R78 2.90132 0.00015 0.00011 -0.00126 -0.00115 2.90018 R79 2.06497 0.00005 0.00003 0.00031 0.00034 2.06531 R80 2.67965 0.00013 -0.00019 0.00088 0.00069 2.68035 R81 2.91490 -0.00077 0.00024 -0.00203 -0.00179 2.91311 R82 2.07401 0.00038 0.00018 0.00048 0.00065 2.07466 R83 2.70281 -0.00086 -0.00006 -0.00075 -0.00081 2.70201 R84 2.07375 0.00027 0.00012 0.00040 0.00052 2.07428 R85 1.83517 -0.00019 -0.00005 -0.00016 -0.00022 1.83495 R86 1.83995 -0.00005 -0.00004 0.00009 0.00005 1.84000 R87 1.84405 -0.00070 -0.00009 -0.00052 -0.00061 1.84344 R88 2.51891 0.00043 0.00016 0.00031 0.00047 2.51938 R89 2.29569 0.00027 0.00009 0.00005 0.00014 2.29583 R90 2.72925 -0.00004 0.00004 -0.00024 -0.00020 2.72904 R91 2.06435 0.00001 -0.00001 0.00004 0.00003 2.06438 R92 2.05808 0.00004 0.00001 0.00007 0.00008 2.05816 R93 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R94 2.06183 -0.00025 -0.00006 -0.00053 -0.00060 2.06123 R95 2.06244 0.00004 0.00005 -0.00006 -0.00001 2.06243 R96 2.06402 0.00011 -0.00005 0.00046 0.00041 2.06442 A1 2.13123 -0.00016 0.00164 -0.00776 -0.00607 2.12515 A2 2.27585 -0.00222 -0.00172 0.00161 -0.00014 2.27571 A3 1.87609 0.00238 0.00004 0.00623 0.00623 1.88232 A4 1.91251 0.00024 -0.00125 -0.00099 -0.00229 1.91021 A5 1.89572 -0.00210 0.00462 -0.01502 -0.01019 1.88553 A6 2.03902 -0.00370 -0.00293 0.00364 0.00075 2.03977 A7 1.91195 -0.00045 -0.00192 -0.00051 -0.00259 1.90935 A8 1.97564 0.00062 -0.00141 0.00341 0.00207 1.97771 A9 1.71571 0.00583 0.00367 0.00882 0.01239 1.72810 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0.00005 0.00007 0.00328 0.00335 -3.06377 D218 1.10757 0.00029 0.00023 0.00485 0.00509 1.11266 D219 -2.95638 -0.00012 0.00002 -0.00059 -0.00057 -2.95695 D220 -0.85554 0.00013 0.00019 -0.00017 0.00002 -0.85552 D221 1.18630 -0.00002 0.00007 -0.00138 -0.00130 1.18500 D222 -0.98374 -0.00015 -0.00115 -0.00174 -0.00290 -0.98663 D223 1.04641 -0.00001 -0.00137 -0.00216 -0.00353 1.04288 D224 3.13749 0.00036 -0.00182 -0.00033 -0.00215 3.13534 D225 1.07491 -0.00018 -0.00164 -0.00164 -0.00329 1.07163 D226 3.10506 -0.00004 -0.00186 -0.00206 -0.00392 3.10114 D227 -1.08704 0.00032 -0.00231 -0.00023 -0.00254 -1.08959 D228 3.12423 -0.00010 -0.00172 -0.00089 -0.00261 3.12162 D229 -1.12881 0.00005 -0.00193 -0.00130 -0.00324 -1.13205 D230 0.96227 0.00041 -0.00239 0.00053 -0.00186 0.96041 D231 -0.78700 -0.00002 -0.00456 0.01253 0.00797 -0.77904 D232 1.36520 -0.00009 -0.00456 0.01080 0.00624 1.37144 D233 -2.84932 -0.00003 -0.00464 0.01087 0.00623 -2.84309 D234 -1.02651 -0.00023 0.00205 0.00667 0.00872 -1.01779 D235 1.01100 -0.00011 0.00153 0.00456 0.00609 1.01709 D236 3.09243 -0.00016 0.00117 0.00622 0.00739 3.09982 D237 -3.07896 -0.00017 0.00223 0.00731 0.00954 -3.06943 D238 -1.04145 -0.00005 0.00171 0.00520 0.00691 -1.03454 D239 1.03997 -0.00009 0.00135 0.00686 0.00821 1.04818 D240 1.12617 -0.00018 0.00309 0.00558 0.00866 1.13483 D241 -3.11951 -0.00006 0.00257 0.00346 0.00604 -3.11347 D242 -1.03808 -0.00010 0.00221 0.00512 0.00733 -1.03075 D243 -1.58803 -0.00002 0.00092 -0.00572 -0.00480 -1.59283 D244 2.55927 -0.00009 0.00038 -0.00545 -0.00507 2.55420 D245 0.50262 0.00004 0.00087 -0.00563 -0.00477 0.49786 D246 3.12674 0.00011 0.00137 0.00220 0.00358 3.13031 D247 0.03117 -0.00008 -0.00070 -0.00267 -0.00337 0.02780 D248 1.05576 0.00007 -0.00057 0.00293 0.00236 1.05811 D249 3.14114 0.00002 -0.00060 0.00265 0.00205 -3.13999 D250 -1.05316 -0.00002 -0.00070 0.00268 0.00198 -1.05118 Item Value Threshold Converged? Maximum Force 0.012237 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.578524 0.001800 NO RMS Displacement 0.097161 0.001200 NO Predicted change in Energy=-1.067328D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:15:19 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.492208 0.163327 2.585877 2 6 0 -4.063607 -0.676009 0.423384 3 6 0 -5.417413 0.018817 0.546239 4 6 0 -5.889206 -0.219100 2.002421 5 6 0 -4.772265 0.044209 2.985600 6 1 0 -6.142205 -0.427714 -0.141258 7 1 0 -6.710740 0.480829 2.208285 8 1 0 -5.044713 0.094058 4.028555 9 1 0 -4.156463 -1.716201 0.752723 10 8 0 -3.130050 0.013435 1.274721 11 8 0 -3.394033 -0.539761 -0.790021 12 8 0 -5.345666 1.392754 0.217807 13 1 0 -4.569961 1.763255 0.668551 14 8 0 -6.303717 -1.570880 2.198768 15 1 0 -7.209504 -1.666290 1.860753 16 6 0 -2.242550 0.464589 3.379982 17 8 0 -2.262699 0.832501 4.660180 18 8 0 -1.160289 0.395784 2.821685 19 6 0 -3.413350 1.168219 5.452372 20 1 0 -4.113731 1.793973 4.893627 21 1 0 -3.906719 0.264482 5.819673 22 1 0 -3.014091 1.726066 6.299527 23 6 0 -2.968080 -0.327794 -3.031352 24 6 0 -1.074268 -1.368170 -1.924428 25 6 0 -1.660144 -2.715263 -2.346078 26 6 0 -3.202602 -2.655483 -2.121856 27 6 0 -3.729093 -1.199760 -2.019291 28 1 0 -3.068569 -0.748192 -4.038861 29 1 0 -1.242647 -3.476716 -1.671276 30 1 0 -3.658330 -3.100438 -3.012441 31 1 0 -4.805839 -1.166363 -2.209909 32 1 0 -1.325543 -1.261799 -0.859928 33 8 0 -1.598965 -0.268539 -2.655045 34 8 0 0.308081 -1.216770 -1.926230 35 8 0 -1.374267 -3.041346 -3.689916 36 1 0 -0.457878 -3.379419 -3.694174 37 8 0 -3.642297 -3.431734 -1.013840 38 1 0 -2.952262 -3.429637 -0.332997 39 6 0 -3.600165 1.062895 -3.050505 40 8 0 -2.896410 2.009170 -2.395296 41 8 0 -4.693257 1.242659 -3.531428 42 6 0 1.985077 0.126131 -3.003423 43 6 0 2.736839 -0.853769 -0.908898 44 6 0 3.157245 -2.028446 -1.822283 45 6 0 2.136854 -2.309225 -2.978531 46 6 0 1.135434 -1.158632 -3.102177 47 1 0 2.895842 -0.009880 -3.606806 48 1 0 3.196950 -2.920123 -1.176953 49 1 0 2.729467 -2.361555 -3.901504 50 1 0 0.541880 -1.198292 -4.015671 51 1 0 1.903195 -1.163305 -0.285867 52 8 0 2.344277 0.326892 -1.635386 53 8 0 3.807191 -0.428028 -0.112486 54 8 0 4.415178 -1.776329 -2.417611 55 1 0 5.035274 -1.620692 -1.680974 56 8 0 1.375245 -3.503545 -2.808102 57 1 0 1.964976 -4.266365 -2.919773 58 6 0 1.287168 1.407844 -3.473620 59 8 0 1.854988 2.582939 -3.121126 60 8 0 0.241527 1.404779 -4.075677 61 6 0 3.277373 2.699401 -2.883640 62 1 0 3.842093 2.220989 -3.689283 63 1 0 3.477630 3.770722 -2.894814 64 1 0 3.553327 2.260190 -1.924847 65 6 0 5.023369 -0.231732 1.904417 66 6 0 4.391837 2.066164 2.172689 67 6 0 2.978700 1.788222 1.635413 68 6 0 2.604426 0.327612 1.921532 69 6 0 3.664001 -0.602331 1.297922 70 1 0 4.991783 -0.426235 2.986626 71 1 0 2.987077 1.937144 0.552724 72 1 0 2.634840 0.160625 3.006195 73 1 0 3.430120 -1.648846 1.532361 74 1 0 4.754976 3.042278 1.834331 75 8 0 5.338833 1.143713 1.672316 76 8 0 4.279138 2.027814 3.582841 77 1 0 5.104945 2.361737 3.969377 78 8 0 2.025450 2.696445 2.162904 79 1 0 2.208455 2.765423 3.116746 80 8 0 1.289938 0.032360 1.442585 81 1 0 0.653150 0.199937 2.162332 82 6 0 6.165106 -1.074603 1.320646 83 8 0 7.349121 -0.609258 1.719373 84 8 0 6.007908 -2.058380 0.625340 85 6 0 8.503901 -1.333951 1.243070 86 1 0 8.538975 -1.312461 0.151422 87 1 0 9.363500 -0.816344 1.666603 88 1 0 8.467131 -2.371085 1.584176 89 6 0 -3.554146 3.298380 -2.351556 90 1 0 -2.870906 3.959540 -1.816950 91 1 0 -3.725405 3.669136 -3.363655 92 1 0 -4.508858 3.208701 -1.828183 93 19 0 -0.440785 1.208597 -0.521294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0725420 0.0382550 0.0315219 Leave Link 202 at Thu Oct 23 07:15:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9279.6136533571 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:15:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 837 840 847 850 850 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:15:22 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:15:22 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.001635 -0.003097 -0.000418 Rot= 1.000000 0.000841 0.000201 0.000455 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81835868957 Leave Link 401 at Thu Oct 23 07:15:42 2014, MaxMem= 1048576000 cpu: 154.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01292378453 DIIS: error= 2.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01292378453 IErMin= 1 ErrMin= 2.38D-03 ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.908 Goal= None Shift= 0.000 GapD= 0.908 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.61D-04 MaxDP=1.94D-02 OVMax= 2.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 1.00D+00 E= -3496.04542844959 Delta-E= -0.032504665065 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04542844959 IErMin= 2 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: -0.588D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D-01 0.106D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=3.44D-03 DE=-3.25D-02 OVMax= 6.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.25D-05 CP: 1.00D+00 1.07D+00 E= -3496.04549358332 Delta-E= -0.000065133730 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.04549358332 IErMin= 2 ErrMin= 3.80D-04 ErrMax= 4.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-04 BMatP= 3.31D-04 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.480D-01 0.639D+00 0.409D+00 Coeff-En: 0.000D+00 0.443D+00 0.557D+00 Coeff: -0.158D-01 0.508D+00 0.508D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=3.67D-03 DE=-6.51D-05 OVMax= 5.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 1.09D+00 3.38D-01 E= -3496.04578593199 Delta-E= -0.000292348670 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04578593199 IErMin= 4 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: -0.181D-01 0.203D+00 0.354D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.276D+00 0.724D+00 Coeff: -0.180D-01 0.202D+00 0.354D+00 0.461D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.86D-03 DE=-2.92D-04 OVMax= 2.42D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.07D-06 CP: 1.00D+00 1.09D+00 5.41D-01 5.73D-01 E= -3496.04590947670 Delta-E= -0.000123544713 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04590947670 IErMin= 5 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-06 BMatP= 1.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.534D-01 0.185D+00 0.311D+00 0.456D+00 Coeff: -0.583D-02 0.534D-01 0.185D+00 0.311D+00 0.456D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=4.21D-04 DE=-1.24D-04 OVMax= 5.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.09D+00 5.54D-01 6.40D-01 5.84D-01 E= -3496.04591655243 Delta-E= -0.000007075729 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04591655243 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 9.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03-0.496D-02 0.330D-01 0.731D-01 0.195D+00 0.704D+00 Coeff: -0.121D-03-0.496D-02 0.330D-01 0.731D-01 0.195D+00 0.704D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=8.18D-05 DE=-7.08D-06 OVMax= 1.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.77D-07 CP: 1.00D+00 1.09D+00 5.58D-01 6.51D-01 6.32D-01 CP: 7.58D-01 E= -3496.04591675801 Delta-E= -0.000000205573 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04591675801 IErMin= 7 ErrMin= 5.70D-06 ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-03-0.837D-02 0.169D-02 0.134D-01 0.725D-01 0.417D+00 Coeff-Com: 0.504D+00 Coeff: 0.485D-03-0.837D-02 0.169D-02 0.134D-01 0.725D-01 0.417D+00 Coeff: 0.504D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=4.82D-05 DE=-2.06D-07 OVMax= 9.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.09D+00 5.58D-01 6.53D-01 6.40D-01 CP: 8.25D-01 6.20D-01 E= -3496.04591681645 Delta-E= -0.000000058446 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04591681645 IErMin= 8 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-09 BMatP= 7.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.439D-02-0.247D-02 0.987D-04 0.224D-01 0.173D+00 Coeff-Com: 0.304D+00 0.506D+00 Coeff: 0.295D-03-0.439D-02-0.247D-02 0.987D-04 0.224D-01 0.173D+00 Coeff: 0.304D+00 0.506D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=2.09D-05 DE=-5.84D-08 OVMax= 4.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.47D-08 CP: 1.00D+00 1.09D+00 5.58D-01 6.53D-01 6.44D-01 CP: 8.36D-01 6.87D-01 6.63D-01 E= -3496.04591682351 Delta-E= -0.000000007059 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04591682351 IErMin= 9 ErrMin= 6.45D-07 ErrMax= 6.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 8.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-04-0.847D-03-0.190D-02-0.291D-02-0.196D-02 0.177D-01 Coeff-Com: 0.785D-01 0.310D+00 0.602D+00 Coeff: 0.749D-04-0.847D-03-0.190D-02-0.291D-02-0.196D-02 0.177D-01 Coeff: 0.785D-01 0.310D+00 0.602D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=6.53D-06 DE=-7.06D-09 OVMax= 9.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.09D+00 5.58D-01 6.53D-01 6.44D-01 CP: 8.42D-01 7.00D-01 7.56D-01 7.51D-01 E= -3496.04591682459 Delta-E= -0.000000001080 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04591682459 IErMin=10 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-04 0.575D-05-0.754D-03-0.154D-02-0.326D-02-0.798D-02 Coeff-Com: 0.104D-01 0.113D+00 0.318D+00 0.572D+00 Coeff: 0.100D-04 0.575D-05-0.754D-03-0.154D-02-0.326D-02-0.798D-02 Coeff: 0.104D-01 0.113D+00 0.318D+00 0.572D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.89D-06 DE=-1.08D-09 OVMax= 2.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.09D+00 5.58D-01 6.54D-01 6.44D-01 CP: 8.42D-01 7.05D-01 7.75D-01 7.91D-01 7.24D-01 E= -3496.04591682459 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04591682459 IErMin=11 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-05 0.128D-03-0.203D-03-0.550D-03-0.172D-02-0.737D-02 Coeff-Com: -0.457D-02 0.260D-01 0.113D+00 0.364D+00 0.511D+00 Coeff: -0.464D-05 0.128D-03-0.203D-03-0.550D-03-0.172D-02-0.737D-02 Coeff: -0.457D-02 0.260D-01 0.113D+00 0.364D+00 0.511D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=1.16D-06 DE= 5.46D-12 OVMax= 1.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.06D-09 CP: 1.00D+00 1.09D+00 5.58D-01 6.54D-01 6.44D-01 CP: 8.42D-01 7.07D-01 7.79D-01 8.06D-01 7.69D-01 CP: 6.34D-01 E= -3496.04591682498 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04591682498 IErMin=12 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-05 0.713D-04-0.396D-04-0.155D-03-0.645D-03-0.338D-02 Coeff-Com: -0.394D-02 0.143D-02 0.274D-01 0.142D+00 0.287D+00 0.550D+00 Coeff: -0.368D-05 0.713D-04-0.396D-04-0.155D-03-0.645D-03-0.338D-02 Coeff: -0.394D-02 0.143D-02 0.274D-01 0.142D+00 0.287D+00 0.550D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.13D-09 MaxDP=2.48D-07 DE=-3.93D-10 OVMax= 5.09D-07 SCF Done: E(RB3LYP) = -3496.04591682 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0075 KE= 3.470085785024D+03 PE=-2.673070849118D+04 EE= 1.048496313598D+04 Leave Link 502 at Thu Oct 23 07:21:25 2014, MaxMem= 1048576000 cpu: 2733.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:21:26 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:21:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:22:55 2014, MaxMem= 1048576000 cpu: 711.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.92000412D-01 4.06201852D-01 2.98490555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021674 -0.000293197 0.002342347 2 6 0.000659452 -0.001163491 -0.001241969 3 6 -0.000863426 0.000115799 -0.000499868 4 6 -0.000331796 -0.000506152 0.000394464 5 6 -0.000441127 -0.000622957 -0.000913416 6 1 -0.000018684 -0.000354659 0.000135476 7 1 0.000098061 0.000542711 -0.000196687 8 1 -0.000551034 -0.001110058 -0.000992756 9 1 0.000024263 -0.000620342 -0.000262441 10 8 0.000882009 0.000078314 0.000198919 11 8 -0.002126984 0.000292295 0.001389536 12 8 -0.000429963 0.000288733 0.000531433 13 1 0.000498170 0.000075602 -0.000416487 14 8 0.000169452 0.000701573 0.000195165 15 1 0.000122700 -0.000048514 0.000009302 16 6 -0.001485642 0.002031382 -0.001532740 17 8 0.000767623 -0.000176531 0.001457244 18 8 0.001246451 -0.000821571 -0.000953720 19 6 -0.000176854 0.001133158 0.000658474 20 1 0.000905650 0.000292433 0.000852463 21 1 -0.000033752 -0.000401880 -0.000238010 22 1 -0.000021874 0.000044970 0.000063892 23 6 -0.001193590 -0.000295960 -0.002299045 24 6 -0.000288878 0.000041760 -0.001137280 25 6 -0.000071391 0.000013944 -0.000294764 26 6 0.000305619 -0.000056044 -0.000391677 27 6 -0.000326365 0.000289383 -0.000923104 28 1 0.000097542 -0.000285403 -0.000163186 29 1 -0.000110558 0.000005493 0.000320055 30 1 -0.000196975 0.000165696 -0.000042610 31 1 -0.000137719 -0.000040156 0.000407141 32 1 0.000522467 -0.000572446 -0.000271838 33 8 0.001173181 -0.000250193 -0.000156723 34 8 0.003046620 0.001327624 0.001655249 35 8 -0.001058827 0.000249832 0.000193722 36 1 0.000516942 -0.000182091 0.000004505 37 8 0.000088548 0.000701757 0.000591401 38 1 -0.000073964 -0.000191261 -0.000189806 39 6 -0.001589790 -0.000368502 0.006918872 40 8 0.001360534 -0.000044155 -0.001753460 41 8 0.000294810 0.000013906 -0.003504327 42 6 -0.000352022 -0.000345726 0.000424810 43 6 -0.001219042 0.000321555 -0.001428590 44 6 -0.000537764 -0.000442933 -0.000142064 45 6 0.001267263 0.000967700 -0.000596153 46 6 0.000126535 0.000630092 0.000129411 47 1 -0.000434678 -0.000801869 -0.000679919 48 1 -0.000006516 -0.000203708 0.000074955 49 1 0.000137272 0.000029402 0.000091735 50 1 -0.000286061 0.000348390 0.000037155 51 1 -0.000367788 -0.000456086 -0.000143462 52 8 -0.001492976 -0.002017466 0.000289083 53 8 0.001359660 -0.001687247 0.000072289 54 8 0.000077921 -0.000262683 -0.000009467 55 1 0.000116528 0.000382914 -0.000227608 56 8 0.000829203 -0.000923336 0.000222696 57 1 0.000079377 -0.000015020 -0.000056976 58 6 -0.000152238 0.000257587 0.001427462 59 8 0.000661397 0.000499153 -0.001247161 60 8 -0.000415944 -0.000490109 -0.001050649 61 6 0.000433861 0.000723169 0.000798703 62 1 0.000011730 0.000262502 -0.000222707 63 1 -0.000082276 0.000095345 0.000023046 64 1 0.000208303 0.000309716 -0.000751791 65 6 0.000131033 0.000268659 -0.000207885 66 6 -0.000024725 0.000019612 0.000008940 67 6 -0.000092768 0.000043568 -0.000077473 68 6 0.000479060 0.000350053 0.000494648 69 6 -0.000373494 0.000455479 0.000194649 70 1 -0.000088812 -0.000046521 0.000101345 71 1 -0.000139391 0.000124887 0.000344363 72 1 -0.000154845 -0.000013991 0.000150376 73 1 0.000216666 -0.000106919 -0.000083445 74 1 0.000082745 0.000069473 -0.000085114 75 8 -0.000074103 -0.000073690 0.000307046 76 8 0.000064112 -0.000087367 -0.000045016 77 1 -0.000065548 -0.000031350 -0.000056128 78 8 0.000467919 0.000167211 0.000025219 79 1 -0.000086710 0.000005443 -0.000001017 80 8 -0.001514002 0.000086734 0.001173894 81 1 -0.000091172 0.000126616 -0.000467565 82 6 0.000104762 0.000137656 -0.000596044 83 8 0.000155714 0.000114026 0.000155515 84 8 -0.000576476 0.000138660 0.000289886 85 6 0.000026222 -0.000153109 -0.000023679 86 1 -0.000020593 0.000016105 -0.000002995 87 1 -0.000047192 0.000059369 0.000052077 88 1 0.000003148 0.000000485 -0.000016742 89 6 -0.000318787 0.000571647 -0.000083207 90 1 0.000237082 -0.000275941 -0.000048428 91 1 -0.000012471 0.000006936 -0.000031711 92 1 0.000223121 -0.000168528 0.000088987 93 19 0.000298531 0.001012651 0.001460962 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918872 RMS 0.000803414 Leave Link 716 at Thu Oct 23 07:22:55 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005892633 RMS 0.000895756 Search for a local minimum. Step number 23 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89576D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -1.31D-04 DEPred=-1.07D-03 R= 1.23D-01 Trust test= 1.23D-01 RLast= 3.56D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00292 0.00306 0.00322 0.00397 Eigenvalues --- 0.00526 0.00558 0.00576 0.00786 0.00869 Eigenvalues --- 0.00945 0.01002 0.01097 0.01156 0.01223 Eigenvalues --- 0.01278 0.01368 0.01389 0.01432 0.01500 Eigenvalues --- 0.01515 0.01521 0.01532 0.01542 0.01551 Eigenvalues --- 0.01583 0.01594 0.01624 0.01647 0.01658 Eigenvalues --- 0.01664 0.01710 0.01739 0.01808 0.01898 Eigenvalues --- 0.01928 0.02076 0.02100 0.02232 0.02260 Eigenvalues --- 0.02332 0.02773 0.02881 0.02994 0.03169 Eigenvalues --- 0.03359 0.03476 0.03592 0.03789 0.03982 Eigenvalues --- 0.04146 0.04274 0.04462 0.04483 0.04534 Eigenvalues --- 0.04596 0.04621 0.04703 0.04775 0.04846 Eigenvalues --- 0.04883 0.04937 0.04940 0.05143 0.05205 Eigenvalues --- 0.05292 0.05375 0.05466 0.05520 0.05541 Eigenvalues --- 0.05582 0.05608 0.05825 0.05943 0.06196 Eigenvalues --- 0.06351 0.06490 0.06505 0.06533 0.06617 Eigenvalues --- 0.06733 0.06838 0.06918 0.06986 0.07053 Eigenvalues --- 0.07188 0.07298 0.07333 0.07655 0.07787 Eigenvalues --- 0.07937 0.08218 0.08276 0.08348 0.08689 Eigenvalues --- 0.09139 0.09513 0.09791 0.10104 0.10164 Eigenvalues --- 0.10215 0.10285 0.10336 0.10387 0.10696 Eigenvalues --- 0.10778 0.10783 0.10827 0.10846 0.11322 Eigenvalues --- 0.11664 0.11815 0.12304 0.12931 0.13871 Eigenvalues --- 0.14405 0.14828 0.15041 0.15517 0.15788 Eigenvalues --- 0.15886 0.15940 0.15950 0.15974 0.15991 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16022 0.16042 0.16166 0.16182 Eigenvalues --- 0.16465 0.16674 0.17000 0.17186 0.17337 Eigenvalues --- 0.17912 0.18441 0.18633 0.18892 0.19086 Eigenvalues --- 0.19141 0.19632 0.19762 0.19963 0.20231 Eigenvalues --- 0.20388 0.20560 0.21865 0.22670 0.23239 Eigenvalues --- 0.23420 0.23865 0.24147 0.24616 0.24750 Eigenvalues --- 0.24903 0.24952 0.24979 0.24984 0.25002 Eigenvalues --- 0.25013 0.25110 0.25307 0.25520 0.25683 Eigenvalues --- 0.25931 0.26188 0.26210 0.26417 0.26460 Eigenvalues --- 0.26623 0.26728 0.27353 0.27846 0.28357 Eigenvalues --- 0.28697 0.28978 0.29999 0.30745 0.31070 Eigenvalues --- 0.31174 0.31441 0.31482 0.31486 0.31559 Eigenvalues --- 0.31569 0.31606 0.31664 0.31705 0.31707 Eigenvalues --- 0.31778 0.31821 0.31961 0.31994 0.32023 Eigenvalues --- 0.32058 0.32115 0.32498 0.33018 0.33325 Eigenvalues --- 0.33449 0.33604 0.33795 0.34075 0.34155 Eigenvalues --- 0.34180 0.34223 0.34239 0.34269 0.34362 Eigenvalues --- 0.34383 0.34461 0.34495 0.36402 0.37572 Eigenvalues --- 0.38813 0.39453 0.40251 0.40630 0.40804 Eigenvalues --- 0.41063 0.41666 0.41945 0.42320 0.43157 Eigenvalues --- 0.43371 0.43477 0.43743 0.44008 0.44054 Eigenvalues --- 0.44101 0.44231 0.44428 0.44923 0.45160 Eigenvalues --- 0.45283 0.45533 0.45807 0.46526 0.47856 Eigenvalues --- 0.48362 0.50075 0.51743 0.52886 0.54369 Eigenvalues --- 0.54631 0.55545 0.56513 0.56970 0.57547 Eigenvalues --- 0.57642 0.57829 0.58008 0.58163 0.58220 Eigenvalues --- 0.63235 0.68360 0.97444 0.98186 0.98292 Eigenvalues --- 1.01175 1.46998 7.76437 RFO step: Lambda=-1.26933549D-03 EMin= 2.64996759D-03 Quartic linear search produced a step of -0.45975. Iteration 1 RMS(Cart)= 0.04956091 RMS(Int)= 0.00040261 Iteration 2 RMS(Cart)= 0.00121191 RMS(Int)= 0.00003294 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003294 ITry= 1 IFail=0 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54413 0.00106 0.00092 -0.00291 -0.00201 2.54212 R2 2.58607 0.00064 -0.00177 0.00559 0.00384 2.58990 R3 2.85530 0.00156 0.00080 0.00036 0.00116 2.85646 R4 2.88495 0.00049 -0.00211 0.00827 0.00616 2.89112 R5 2.06930 0.00051 0.00001 0.00119 0.00119 2.07050 R6 2.71992 0.00081 -0.00309 0.01241 0.00936 2.72928 R7 2.63157 -0.00077 -0.00116 0.00562 0.00446 2.63604 R8 2.92734 0.00026 -0.00243 0.00787 0.00544 2.93278 R9 2.06782 0.00007 -0.00012 0.00059 0.00047 2.06829 R10 2.67296 0.00033 0.00034 -0.00018 0.00015 2.67311 R11 2.85563 0.00058 -0.00022 -0.00018 -0.00043 2.85520 R12 2.07629 0.00024 -0.00063 0.00192 0.00129 2.07758 R13 2.69753 -0.00068 0.00090 -0.00295 -0.00205 2.69549 R14 2.03921 -0.00087 -0.00066 0.00097 0.00031 2.03953 R15 2.71159 0.00031 -0.00245 0.00757 0.00512 2.71670 R16 1.83426 0.00023 -0.00010 0.00053 0.00043 1.83470 R17 1.83587 -0.00011 0.00015 -0.00043 -0.00028 1.83559 R18 2.51743 0.00290 0.00012 0.00459 0.00471 2.52214 R19 2.30494 0.00159 -0.00081 0.00273 0.00192 2.30686 R20 2.71508 0.00045 -0.00027 0.00147 0.00120 2.71628 R21 2.06517 -0.00085 0.00007 -0.00177 -0.00169 2.06348 R22 2.06583 0.00027 0.00017 -0.00004 0.00013 2.06596 R23 2.05995 0.00006 -0.00007 0.00035 0.00028 2.06023 R24 2.90535 0.00068 0.00002 0.00264 0.00267 2.90802 R25 2.07174 0.00025 -0.00027 0.00152 0.00126 2.07299 R26 2.68554 0.00170 -0.00035 0.00404 0.00368 2.68922 R27 2.88696 -0.00034 -0.00195 0.00377 0.00182 2.88878 R28 2.88807 0.00063 0.00047 -0.00123 -0.00076 2.88731 R29 2.07665 -0.00044 -0.00179 0.00388 0.00208 2.07873 R30 2.68467 -0.00014 0.00067 -0.00131 -0.00065 2.68402 R31 2.62788 0.00181 -0.00080 0.00548 0.00469 2.63257 R32 2.94763 0.00057 0.00098 -0.00057 0.00040 2.94803 R33 2.07825 0.00015 -0.00008 0.00071 0.00062 2.07887 R34 2.66844 -0.00031 0.00003 -0.00012 -0.00009 2.66834 R35 2.93172 -0.00048 -0.00066 0.00172 0.00106 2.93278 R36 2.06907 0.00005 -0.00045 0.00141 0.00095 2.07002 R37 2.68819 0.00003 -0.00047 0.00112 0.00065 2.68884 R38 2.06736 0.00006 -0.00016 0.00087 0.00070 2.06806 R39 2.71933 -0.00093 -0.00123 0.00135 0.00012 2.71945 R40 1.84583 0.00055 -0.00027 0.00111 0.00084 1.84667 R41 1.83186 -0.00019 0.00013 -0.00051 -0.00039 1.83148 R42 2.54939 -0.00005 0.00143 -0.00201 -0.00058 2.54881 R43 2.28215 0.00113 -0.00016 0.00092 0.00077 2.28292 R44 2.73625 0.00006 -0.00014 0.00018 0.00004 2.73629 R45 2.91671 -0.00120 -0.00081 -0.00491 -0.00574 2.91097 R46 2.08047 0.00011 -0.00029 0.00104 0.00074 2.08122 R47 2.69963 -0.00042 0.00091 -0.00159 -0.00069 2.69894 R48 2.89748 0.00165 0.00125 -0.00105 0.00020 2.89768 R49 2.92198 -0.00011 -0.00078 0.00193 0.00121 2.92319 R50 2.05185 0.00033 -0.00065 0.00283 0.00218 2.05403 R51 2.72268 -0.00049 0.00051 0.00104 0.00159 2.72427 R52 2.64641 0.00077 -0.00047 0.00375 0.00328 2.64969 R53 2.96208 -0.00129 0.00014 -0.00465 -0.00452 2.95756 R54 2.08137 0.00021 -0.00037 0.00139 0.00102 2.08239 R55 2.67273 0.00029 0.00024 -0.00024 0.00000 2.67273 R56 2.89196 0.00133 -0.00171 0.00743 0.00566 2.89762 R57 2.07510 0.00000 -0.00026 0.00074 0.00048 2.07557 R58 2.69609 0.00032 -0.00064 0.00193 0.00129 2.69738 R59 2.06002 0.00011 -0.00013 0.00080 0.00067 2.06069 R60 2.69916 0.00161 0.00044 0.00173 0.00217 2.70133 R61 1.84321 -0.00004 0.00013 -0.00034 -0.00022 1.84299 R62 1.83425 0.00007 -0.00003 0.00024 0.00021 1.83446 R63 2.55464 0.00180 -0.00038 0.00416 0.00379 2.55843 R64 2.28012 0.00088 -0.00024 0.00187 0.00163 2.28175 R65 6.47538 0.00105 -0.01797 0.05207 0.03410 6.50948 R66 2.73400 0.00065 0.00047 -0.00049 -0.00002 2.73398 R67 2.06737 0.00006 -0.00017 0.00050 0.00033 2.06770 R68 2.05968 0.00008 0.00006 0.00003 0.00009 2.05977 R69 2.06001 -0.00073 -0.00059 0.00038 -0.00021 2.05980 R70 2.89878 -0.00018 -0.00001 -0.00023 -0.00025 2.89853 R71 2.07870 0.00011 -0.00021 0.00085 0.00064 2.07934 R72 2.70253 -0.00035 -0.00010 0.00003 -0.00007 2.70246 R73 2.89984 -0.00039 0.00006 -0.00095 -0.00090 2.89895 R74 2.90482 -0.00006 -0.00075 0.00165 0.00090 2.90572 R75 2.06936 0.00011 -0.00029 0.00107 0.00078 2.07014 R76 2.67120 -0.00031 -0.00008 0.00041 0.00033 2.67153 R77 2.67428 -0.00009 -0.00027 0.00019 -0.00008 2.67420 R78 2.90018 0.00052 0.00053 -0.00143 -0.00090 2.89928 R79 2.06531 -0.00033 -0.00016 -0.00033 -0.00048 2.06483 R80 2.68035 -0.00014 -0.00032 0.00127 0.00095 2.68130 R81 2.91311 0.00216 0.00082 0.00168 0.00249 2.91561 R82 2.07466 0.00015 -0.00030 0.00121 0.00091 2.07557 R83 2.70201 0.00120 0.00037 -0.00031 0.00006 2.70207 R84 2.07428 0.00004 -0.00024 0.00073 0.00049 2.07476 R85 1.83495 -0.00009 0.00010 -0.00029 -0.00019 1.83476 R86 1.84000 -0.00002 -0.00002 0.00014 0.00012 1.84012 R87 1.84344 -0.00026 0.00028 -0.00102 -0.00074 1.84270 R88 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0.00006 0.00026 -0.00090 -0.00064 -2.95759 D220 -0.85552 0.00004 -0.00001 0.00045 0.00044 -0.85508 D221 1.18500 -0.00011 0.00060 -0.00101 -0.00041 1.18458 D222 -0.98663 0.00027 0.00133 -0.00575 -0.00441 -0.99104 D223 1.04288 -0.00005 0.00162 -0.00835 -0.00672 1.03616 D224 3.13534 -0.00062 0.00099 -0.01278 -0.01178 3.12356 D225 1.07163 0.00043 0.00151 -0.00549 -0.00397 1.06765 D226 3.10114 0.00012 0.00180 -0.00809 -0.00629 3.09485 D227 -1.08959 -0.00045 0.00117 -0.01252 -0.01135 -1.10093 D228 3.12162 0.00051 0.00120 -0.00535 -0.00414 3.11748 D229 -1.13205 0.00020 0.00149 -0.00795 -0.00646 -1.13851 D230 0.96041 -0.00037 0.00086 -0.01238 -0.01152 0.94889 D231 -0.77904 -0.00010 -0.00366 0.00275 -0.00091 -0.77995 D232 1.37144 -0.00003 -0.00287 0.00032 -0.00255 1.36889 D233 -2.84309 0.00004 -0.00286 0.00045 -0.00241 -2.84550 D234 -1.01779 0.00045 -0.00401 0.01690 0.01291 -1.00488 D235 1.01709 -0.00018 -0.00280 0.01044 0.00763 1.02472 D236 3.09982 -0.00041 -0.00340 0.00633 0.00292 3.10274 D237 -3.06943 0.00060 -0.00438 0.01937 0.01501 -3.05442 D238 -1.03454 -0.00003 -0.00318 0.01291 0.00972 -1.02482 D239 1.04818 -0.00026 -0.00377 0.00880 0.00502 1.05320 D240 1.13483 0.00057 -0.00398 0.02301 0.01905 1.15388 D241 -3.11347 -0.00006 -0.00277 0.01655 0.01377 -3.09970 D242 -1.03075 -0.00029 -0.00337 0.01244 0.00906 -1.02168 D243 -1.59283 0.00030 0.00221 0.00329 0.00549 -1.58734 D244 2.55420 0.00018 0.00233 -0.00293 -0.00060 2.55360 D245 0.49786 0.00000 0.00219 -0.00017 0.00202 0.49988 D246 3.13031 -0.00015 -0.00164 -0.00153 -0.00318 3.12713 D247 0.02780 0.00007 0.00155 0.00043 0.00199 0.02978 D248 1.05811 0.00004 -0.00108 0.00289 0.00181 1.05992 D249 -3.13999 0.00001 -0.00094 0.00235 0.00141 -3.13859 D250 -1.05118 0.00000 -0.00091 0.00209 0.00118 -1.05001 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.222324 0.001800 NO RMS Displacement 0.049936 0.001200 NO Predicted change in Energy=-1.077266D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:22:55 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.502059 0.185432 2.621504 2 6 0 -4.052927 -0.679635 0.452437 3 6 0 -5.432409 -0.029888 0.576929 4 6 0 -5.889713 -0.260209 2.041993 5 6 0 -4.775785 0.023135 3.022669 6 1 0 -6.148517 -0.512448 -0.095557 7 1 0 -6.717683 0.434011 2.245024 8 1 0 -5.048246 0.052223 4.066577 9 1 0 -4.111835 -1.721070 0.787717 10 8 0 -3.143382 0.048613 1.305848 11 8 0 -3.395198 -0.531339 -0.768722 12 8 0 -5.410584 1.339895 0.224556 13 1 0 -4.634852 1.740347 0.649391 14 8 0 -6.287164 -1.613393 2.255339 15 1 0 -7.192020 -1.723282 1.919658 16 6 0 -2.255785 0.528834 3.404920 17 8 0 -2.265017 0.869784 4.695263 18 8 0 -1.178126 0.488908 2.832853 19 6 0 -3.408305 1.189920 5.505512 20 1 0 -4.104730 1.839584 4.971403 21 1 0 -3.908282 0.279256 5.845996 22 1 0 -2.999808 1.717775 6.367539 23 6 0 -2.955998 -0.339235 -3.020170 24 6 0 -1.045263 -1.362394 -1.914932 25 6 0 -1.633670 -2.711295 -2.325675 26 6 0 -3.174627 -2.657649 -2.088471 27 6 0 -3.713545 -1.205069 -1.998148 28 1 0 -3.057855 -0.766309 -4.025456 29 1 0 -1.209692 -3.467991 -1.649025 30 1 0 -3.637054 -3.116683 -2.969021 31 1 0 -4.790368 -1.183424 -2.192136 32 1 0 -1.284558 -1.254198 -0.846722 33 8 0 -1.583614 -0.272607 -2.649684 34 8 0 0.339299 -1.209544 -1.933340 35 8 0 -1.360466 -3.041511 -3.671088 36 1 0 -0.440912 -3.371986 -3.683495 37 8 0 -3.595117 -3.421121 -0.963805 38 1 0 -2.892503 -3.414663 -0.296277 39 6 0 -3.580364 1.055769 -3.051571 40 8 0 -2.867366 2.010412 -2.419531 41 8 0 -4.648458 1.245468 -3.583195 42 6 0 1.986304 0.142419 -3.022041 43 6 0 2.720167 -0.856492 -0.932766 44 6 0 3.171434 -2.010987 -1.858165 45 6 0 2.171352 -2.280655 -3.031435 46 6 0 1.145767 -1.144482 -3.123424 47 1 0 2.898150 0.007924 -3.624851 48 1 0 3.218599 -2.914099 -1.228510 49 1 0 2.775140 -2.288042 -3.948904 50 1 0 0.535076 -1.179274 -4.026185 51 1 0 1.875984 -1.184135 -0.331554 52 8 0 2.334042 0.332965 -1.649968 53 8 0 3.776909 -0.436330 -0.112521 54 8 0 4.430269 -1.726710 -2.436873 55 1 0 5.039691 -1.565006 -1.692827 56 8 0 1.447127 -3.504236 -2.905752 57 1 0 2.062258 -4.243589 -3.037422 58 6 0 1.285259 1.423873 -3.488611 59 8 0 1.858045 2.603093 -3.150530 60 8 0 0.234372 1.416682 -4.083185 61 6 0 3.284185 2.730320 -2.943051 62 1 0 3.834948 2.280441 -3.774613 63 1 0 3.471480 3.804025 -2.931248 64 1 0 3.588999 2.270884 -2.002785 65 6 0 4.975274 -0.252661 1.910834 66 6 0 4.374874 2.054484 2.174587 67 6 0 2.957924 1.792941 1.637755 68 6 0 2.569082 0.337048 1.925928 69 6 0 3.614889 -0.607264 1.297425 70 1 0 4.935276 -0.445446 2.993415 71 1 0 2.966513 1.940632 0.555156 72 1 0 2.605892 0.170755 3.010984 73 1 0 3.369076 -1.651588 1.530638 74 1 0 4.751228 3.025234 1.833916 75 8 0 5.310631 1.118015 1.678642 76 8 0 4.262079 2.020605 3.584801 77 1 0 5.092206 2.344469 3.970387 78 8 0 2.014636 2.712328 2.165164 79 1 0 2.197480 2.779263 3.119247 80 8 0 1.245546 0.056554 1.463200 81 1 0 0.620293 0.235283 2.189811 82 6 0 6.106553 -1.113101 1.333619 83 8 0 7.296864 -0.659145 1.728043 84 8 0 5.935152 -2.102953 0.650415 85 6 0 8.442408 -1.403512 1.260437 86 1 0 8.479641 -1.392669 0.168677 87 1 0 9.307348 -0.892292 1.681004 88 1 0 8.391860 -2.436799 1.611360 89 6 0 -3.497575 3.313996 -2.432166 90 1 0 -2.801494 3.979256 -1.920343 91 1 0 -3.655168 3.647491 -3.459411 92 1 0 -4.456372 3.266532 -1.910760 93 19 0 -0.409221 1.239482 -0.495205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0715919 0.0384742 0.0315777 Leave Link 202 at Thu Oct 23 07:22:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9269.5042694021 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:22:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.83D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 837 837 840 848 850 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:22:58 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:22:58 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.002028 0.005015 0.005466 Rot= 1.000000 0.000093 0.000127 0.000141 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82003886971 Leave Link 401 at Thu Oct 23 07:23:18 2014, MaxMem= 1048576000 cpu: 155.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03569106332 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03569106332 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-03 BMatP= 5.74D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.911 Goal= None Shift= 0.000 GapD= 0.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.57D-04 MaxDP=1.19D-02 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 1.00D+00 E= -3496.04632588050 Delta-E= -0.010634817181 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04632588050 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 5.74D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.440D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.439D-01 0.104D+01 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=2.98D-03 DE=-1.06D-02 OVMax= 2.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-05 CP: 1.00D+00 1.05D+00 E= -3496.04630878113 Delta-E= 0.000017099374 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04632588050 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.48D-04 IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 Coeff-Com: -0.469D-01 0.628D+00 0.419D+00 Coeff-En: 0.000D+00 0.529D+00 0.471D+00 Coeff: -0.167D-01 0.564D+00 0.453D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.26D-03 DE= 1.71D-05 OVMax= 2.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-06 CP: 1.00D+00 1.07D+00 4.14D-01 E= -3496.04649258233 Delta-E= -0.000183801203 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04649258233 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.197D-01 0.221D+00 0.273D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.577D-01 0.942D+00 Coeff: -0.197D-01 0.221D+00 0.273D+00 0.526D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=8.98D-04 DE=-1.84D-04 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 1.00D+00 1.07D+00 5.02D-01 6.42D-01 E= -3496.04650917222 Delta-E= -0.000016589889 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04650917222 IErMin= 5 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 2.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.594D-01 0.127D+00 0.367D+00 0.453D+00 Coeff: -0.646D-02 0.594D-01 0.127D+00 0.367D+00 0.453D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.41D-04 DE=-1.66D-05 OVMax= 3.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.07D+00 5.09D-01 7.23D-01 5.81D-01 E= -3496.04651211706 Delta-E= -0.000002944846 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04651211706 IErMin= 6 ErrMin= 7.70D-06 ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-03 0.792D-03 0.296D-01 0.120D+00 0.228D+00 0.623D+00 Coeff: -0.723D-03 0.792D-03 0.296D-01 0.120D+00 0.228D+00 0.623D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=5.73D-07 MaxDP=4.67D-05 DE=-2.94D-06 OVMax= 7.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.07D+00 5.13D-01 7.37D-01 6.23D-01 CP: 6.96D-01 E= -3496.04651223747 Delta-E= -0.000000120404 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04651223747 IErMin= 7 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.695D-02 0.165D-02 0.241D-01 0.746D-01 0.340D+00 Coeff-Com: 0.567D+00 Coeff: 0.342D-03-0.695D-02 0.165D-02 0.241D-01 0.746D-01 0.340D+00 Coeff: 0.567D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.81D-05 DE=-1.20D-07 OVMax= 2.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.07D+00 5.13D-01 7.39D-01 6.28D-01 CP: 7.56D-01 6.49D-01 E= -3496.04651225441 Delta-E= -0.000000016946 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04651225441 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.413D-02-0.174D-02 0.307D-02 0.224D-01 0.139D+00 Coeff-Com: 0.328D+00 0.513D+00 Coeff: 0.261D-03-0.413D-02-0.174D-02 0.307D-02 0.224D-01 0.139D+00 Coeff: 0.328D+00 0.513D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=9.56D-06 DE=-1.69D-08 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.57D-08 CP: 1.00D+00 1.07D+00 5.13D-01 7.39D-01 6.32D-01 CP: 7.62D-01 6.88D-01 6.90D-01 E= -3496.04651225623 Delta-E= -0.000000001819 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04651225623 IErMin= 9 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.140D-02-0.132D-02-0.199D-02 0.149D-02 0.297D-01 Coeff-Com: 0.110D+00 0.327D+00 0.537D+00 Coeff: 0.105D-03-0.140D-02-0.132D-02-0.199D-02 0.149D-02 0.297D-01 Coeff: 0.110D+00 0.327D+00 0.537D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=3.14D-06 DE=-1.82D-09 OVMax= 5.24D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.07D+00 5.13D-01 7.40D-01 6.32D-01 CP: 7.66D-01 7.03D-01 7.50D-01 6.60D-01 E= -3496.04651225654 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04651225654 IErMin=10 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.202D-03-0.489D-03-0.152D-02-0.226D-02-0.235D-02 Coeff-Com: 0.169D-01 0.116D+00 0.314D+00 0.560D+00 Coeff: 0.226D-04-0.202D-03-0.489D-03-0.152D-02-0.226D-02-0.235D-02 Coeff: 0.169D-01 0.116D+00 0.314D+00 0.560D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=8.61D-07 DE=-3.07D-10 OVMax= 1.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 1.00D+00 1.07D+00 5.13D-01 7.40D-01 6.32D-01 CP: 7.66D-01 7.07D-01 7.71D-01 7.17D-01 6.99D-01 E= -3496.04651225679 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04651225679 IErMin=11 ErrMin= 4.98D-08 ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-12 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-06 0.653D-04-0.108D-03-0.606D-03-0.145D-02-0.504D-02 Coeff-Com: -0.428D-02 0.235D-01 0.109D+00 0.314D+00 0.565D+00 Coeff: -0.511D-06 0.653D-04-0.108D-03-0.606D-03-0.145D-02-0.504D-02 Coeff: -0.428D-02 0.235D-01 0.109D+00 0.314D+00 0.565D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=2.27D-07 DE=-2.49D-10 OVMax= 3.76D-07 SCF Done: E(RB3LYP) = -3496.04651226 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0075 KE= 3.469978499588D+03 PE=-2.671047392322D+04 EE= 1.047494464197D+04 Leave Link 502 at Thu Oct 23 07:28:37 2014, MaxMem= 1048576000 cpu: 2540.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:28:37 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:28:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:30:06 2014, MaxMem= 1048576000 cpu: 707.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.00643995D-01 4.32932175D-01 2.95483413D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109774 0.000317907 -0.000238050 2 6 -0.001193432 -0.000882735 0.000275671 3 6 0.000330405 0.000315696 0.000106729 4 6 0.000280454 -0.000642481 -0.000083671 5 6 -0.000532097 0.000330377 -0.000116383 6 1 0.000280804 -0.000433411 0.000115191 7 1 0.000189058 0.000288600 -0.000328603 8 1 -0.000337400 -0.000233972 -0.000341410 9 1 0.000422083 -0.000021528 -0.000160842 10 8 0.000582230 -0.000583239 -0.003254071 11 8 0.000227634 0.001151260 0.001985539 12 8 -0.000069714 0.000039799 0.000667612 13 1 0.000475780 -0.000016226 -0.000407094 14 8 -0.000182947 0.000228776 -0.000016212 15 1 0.000020877 -0.000218503 -0.000047133 16 6 0.000028014 -0.001316622 -0.000121314 17 8 0.000612325 0.000212819 -0.000857361 18 8 0.000044689 0.000476568 0.000203785 19 6 -0.000295196 0.000015409 0.000072782 20 1 -0.000090513 0.000273245 0.000017321 21 1 0.000047489 -0.000185283 -0.000067128 22 1 0.000029600 -0.000077379 -0.000081694 23 6 -0.000762192 0.000329881 0.001718221 24 6 -0.001617050 0.000327992 -0.001747107 25 6 -0.000075312 -0.000471145 -0.000105648 26 6 0.000250148 0.000137361 0.000538216 27 6 -0.000376163 0.000379719 -0.000033438 28 1 -0.000138564 -0.000001610 0.000545949 29 1 0.000005101 -0.000493604 -0.000142530 30 1 0.000129119 0.000068042 0.000265946 31 1 0.000041068 0.000015623 0.000190598 32 1 0.000341547 0.000197816 -0.000540418 33 8 0.001723085 -0.000005450 0.001098935 34 8 -0.001128524 -0.001630418 -0.000068565 35 8 -0.000067877 0.000074209 0.000941997 36 1 0.000502227 -0.000388830 -0.000842026 37 8 -0.000350083 0.000357809 0.000116706 38 1 0.000037453 -0.000171868 -0.000153757 39 6 0.000594300 0.000837744 -0.001185834 40 8 0.000125405 -0.001211099 0.000377408 41 8 -0.000505807 -0.000496349 0.000070933 42 6 -0.000159498 0.000811842 0.000297554 43 6 0.001457809 0.001315583 0.001141011 44 6 -0.000436649 0.000075226 0.000006860 45 6 -0.000904674 -0.000303371 0.000202923 46 6 0.000106263 -0.000410870 -0.001310508 47 1 -0.000218669 0.000374118 0.000105803 48 1 -0.000088666 0.000379329 -0.000106106 49 1 -0.000603773 0.000322030 -0.000085542 50 1 0.000148641 0.000006998 0.000137245 51 1 0.000850376 0.000197607 0.000570254 52 8 0.000677373 -0.000620397 0.000781464 53 8 -0.000501043 -0.001028632 0.000244275 54 8 0.000624274 -0.000066365 0.000543371 55 1 -0.000059883 0.000078778 -0.000179927 56 8 -0.000674106 0.000887566 0.000702146 57 1 -0.000302329 0.000097972 -0.000044313 58 6 -0.000488518 0.000627486 -0.000183968 59 8 -0.000359315 -0.000395330 -0.001358255 60 8 0.000975552 0.000068232 0.000132532 61 6 -0.000013064 -0.000252425 0.000515407 62 1 -0.000139088 0.000230160 -0.000257367 63 1 -0.000054638 -0.000010853 0.000210740 64 1 0.000094232 -0.000088000 -0.000160660 65 6 0.000568714 0.000116177 0.000139027 66 6 0.000330911 0.000093893 0.000063502 67 6 -0.000033451 0.000162377 0.000094393 68 6 -0.000049108 -0.000574724 0.000146456 69 6 0.000149511 0.000558515 0.000226410 70 1 0.000050004 -0.000021362 -0.000083977 71 1 0.000041155 0.000228641 0.000010560 72 1 0.000156081 -0.000106795 -0.000202984 73 1 -0.000060500 0.000231479 -0.000211931 74 1 -0.000047645 -0.000188963 -0.000041702 75 8 -0.000372088 -0.000016373 0.000040268 76 8 -0.000282582 0.000028746 -0.000067549 77 1 0.000003788 -0.000004533 -0.000054172 78 8 0.000788201 -0.000105380 -0.000170684 79 1 -0.000109005 -0.000000466 -0.000050265 80 8 0.000068356 -0.000666546 -0.000571648 81 1 -0.000648165 0.000343376 -0.000523134 82 6 0.000366757 -0.000177571 0.000153475 83 8 -0.000197240 0.000098164 -0.000155898 84 8 -0.000151284 0.000331628 0.000162888 85 6 0.000049218 -0.000049274 0.000078562 86 1 0.000010204 0.000002975 -0.000004199 87 1 0.000033616 -0.000068718 -0.000049730 88 1 -0.000002226 0.000008045 -0.000022039 89 6 0.000188364 0.000173380 -0.000102453 90 1 0.000049281 0.000019144 0.000116078 91 1 -0.000127395 -0.000127744 0.000053323 92 1 0.000047990 0.000045422 -0.000007302 93 19 -0.000459873 0.000474904 0.000760531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254071 RMS 0.000529879 Leave Link 716 at Thu Oct 23 07:30:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004217688 RMS 0.000696035 Search for a local minimum. Step number 24 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69604D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -5.95D-04 DEPred=-1.08D-03 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 7.1352D-01 8.1707D-01 Trust test= 5.53D-01 RLast= 2.72D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00230 0.00289 0.00303 0.00324 0.00370 Eigenvalues --- 0.00525 0.00551 0.00595 0.00789 0.00889 Eigenvalues --- 0.00951 0.01006 0.01092 0.01178 0.01221 Eigenvalues --- 0.01298 0.01366 0.01384 0.01466 0.01500 Eigenvalues --- 0.01515 0.01522 0.01533 0.01545 0.01553 Eigenvalues --- 0.01583 0.01600 0.01624 0.01632 0.01649 Eigenvalues --- 0.01663 0.01710 0.01734 0.01802 0.01896 Eigenvalues --- 0.01968 0.02089 0.02123 0.02233 0.02252 Eigenvalues --- 0.02320 0.02775 0.02881 0.03040 0.03172 Eigenvalues --- 0.03375 0.03485 0.03595 0.03781 0.04049 Eigenvalues --- 0.04170 0.04301 0.04467 0.04548 0.04563 Eigenvalues --- 0.04618 0.04639 0.04705 0.04786 0.04844 Eigenvalues --- 0.04893 0.04940 0.04962 0.05163 0.05187 Eigenvalues --- 0.05292 0.05460 0.05483 0.05514 0.05577 Eigenvalues --- 0.05610 0.05666 0.05850 0.05983 0.06230 Eigenvalues --- 0.06367 0.06472 0.06519 0.06611 0.06658 Eigenvalues --- 0.06799 0.06851 0.06915 0.07002 0.07037 Eigenvalues --- 0.07190 0.07320 0.07378 0.07723 0.07800 Eigenvalues --- 0.07939 0.08218 0.08314 0.08365 0.08744 Eigenvalues --- 0.09150 0.09520 0.09811 0.10146 0.10196 Eigenvalues --- 0.10216 0.10282 0.10334 0.10387 0.10688 Eigenvalues --- 0.10790 0.10794 0.10821 0.10844 0.11327 Eigenvalues --- 0.11660 0.11848 0.12254 0.12919 0.13887 Eigenvalues --- 0.14605 0.14773 0.15079 0.15528 0.15775 Eigenvalues --- 0.15869 0.15916 0.15956 0.15971 0.15991 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16013 0.16030 0.16044 0.16158 0.16280 Eigenvalues --- 0.16562 0.16926 0.17024 0.17326 0.17386 Eigenvalues --- 0.18187 0.18411 0.18687 0.18867 0.19144 Eigenvalues --- 0.19183 0.19667 0.19815 0.20138 0.20327 Eigenvalues --- 0.20416 0.21065 0.21971 0.23087 0.23120 Eigenvalues --- 0.23673 0.23931 0.24458 0.24626 0.24719 Eigenvalues --- 0.24905 0.24956 0.24983 0.24998 0.25011 Eigenvalues --- 0.25031 0.25179 0.25307 0.25537 0.25726 Eigenvalues --- 0.26039 0.26214 0.26394 0.26453 0.26588 Eigenvalues --- 0.26695 0.26845 0.27736 0.27818 0.28591 Eigenvalues --- 0.28700 0.28971 0.30373 0.30784 0.31077 Eigenvalues --- 0.31170 0.31436 0.31482 0.31486 0.31559 Eigenvalues --- 0.31569 0.31612 0.31673 0.31703 0.31719 Eigenvalues --- 0.31778 0.31823 0.31961 0.31995 0.32029 Eigenvalues --- 0.32062 0.32115 0.32649 0.33024 0.33373 Eigenvalues --- 0.33457 0.33635 0.33781 0.34073 0.34156 Eigenvalues --- 0.34180 0.34223 0.34239 0.34271 0.34363 Eigenvalues --- 0.34384 0.34462 0.34500 0.36550 0.37439 Eigenvalues --- 0.39424 0.39705 0.40373 0.40751 0.40788 Eigenvalues --- 0.41044 0.41939 0.42308 0.42402 0.43275 Eigenvalues --- 0.43447 0.43716 0.43984 0.44030 0.44086 Eigenvalues --- 0.44219 0.44426 0.44837 0.44922 0.45281 Eigenvalues --- 0.45468 0.45805 0.45923 0.46423 0.48048 Eigenvalues --- 0.48469 0.50340 0.51871 0.52921 0.54564 Eigenvalues --- 0.55208 0.55758 0.56517 0.56972 0.57552 Eigenvalues --- 0.57646 0.57828 0.58015 0.58219 0.58386 Eigenvalues --- 0.63294 0.73839 0.97456 0.97927 0.98341 Eigenvalues --- 1.01232 1.48550 7.71568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-3.89825456D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1374199257D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70777 0.29223 Iteration 1 RMS(Cart)= 0.04683268 RMS(Int)= 0.00049156 Iteration 2 RMS(Cart)= 0.00138565 RMS(Int)= 0.00003152 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003152 ITry= 1 IFail=0 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54212 0.00101 0.00059 -0.00080 -0.00018 2.54194 R2 2.58990 -0.00080 -0.00112 0.00341 0.00231 2.59221 R3 2.85646 -0.00026 -0.00034 -0.00004 -0.00038 2.85609 R4 2.89112 -0.00144 -0.00180 0.00228 0.00049 2.89161 R5 2.07050 -0.00005 -0.00035 -0.00028 -0.00063 2.06987 R6 2.72928 -0.00294 -0.00274 0.00486 0.00210 2.73138 R7 2.63604 -0.00422 -0.00130 -0.00304 -0.00434 2.63169 R8 2.93278 -0.00114 -0.00159 0.00299 0.00136 2.93414 R9 2.06829 -0.00006 -0.00014 -0.00046 -0.00059 2.06770 R10 2.67311 -0.00003 -0.00004 0.00034 0.00029 2.67340 R11 2.85520 -0.00024 0.00012 -0.00033 -0.00019 2.85501 R12 2.07758 -0.00002 -0.00038 0.00076 0.00038 2.07796 R13 2.69549 0.00002 0.00060 -0.00178 -0.00118 2.69430 R14 2.03953 -0.00025 -0.00009 -0.00054 -0.00063 2.03890 R15 2.71670 -0.00252 -0.00150 0.00219 0.00069 2.71740 R16 1.83470 0.00020 -0.00013 0.00101 0.00088 1.83558 R17 1.83559 0.00002 0.00008 0.00026 0.00035 1.83593 R18 2.52214 -0.00083 -0.00138 0.00149 0.00011 2.52225 R19 2.30686 -0.00007 -0.00056 0.00142 0.00086 2.30773 R20 2.71628 0.00022 -0.00035 0.00173 0.00138 2.71766 R21 2.06348 0.00021 0.00049 -0.00079 -0.00029 2.06318 R22 2.06596 0.00011 -0.00004 0.00001 -0.00003 2.06593 R23 2.06023 -0.00009 -0.00008 -0.00003 -0.00011 2.06012 R24 2.90802 -0.00130 -0.00078 -0.00128 -0.00206 2.90596 R25 2.07299 -0.00049 -0.00037 -0.00067 -0.00104 2.07195 R26 2.68922 -0.00003 -0.00108 0.00295 0.00188 2.69110 R27 2.88878 -0.00083 -0.00053 -0.00060 -0.00113 2.88765 R28 2.88731 0.00104 0.00022 -0.00026 -0.00004 2.88727 R29 2.07873 -0.00058 -0.00061 0.00008 -0.00053 2.07820 R30 2.68402 -0.00166 0.00019 -0.00384 -0.00364 2.68038 R31 2.63257 -0.00086 -0.00137 0.00246 0.00109 2.63366 R32 2.94803 -0.00013 -0.00012 -0.00089 -0.00102 2.94701 R33 2.07887 0.00025 -0.00018 0.00032 0.00013 2.07900 R34 2.66834 0.00006 0.00003 0.00028 0.00031 2.66865 R35 2.93278 -0.00045 -0.00031 0.00081 0.00050 2.93328 R36 2.07002 -0.00030 -0.00028 -0.00037 -0.00065 2.06937 R37 2.68884 -0.00004 -0.00019 0.00168 0.00149 2.69034 R38 2.06806 -0.00007 -0.00021 -0.00040 -0.00061 2.06745 R39 2.71945 -0.00110 -0.00003 -0.00059 -0.00063 2.71882 R40 1.84667 0.00061 -0.00025 0.00183 0.00159 1.84826 R41 1.83148 -0.00008 0.00011 -0.00019 -0.00008 1.83140 R42 2.54881 -0.00042 0.00017 -0.00245 -0.00228 2.54653 R43 2.28292 0.00034 -0.00022 0.00123 0.00100 2.28393 R44 2.73629 0.00003 -0.00001 0.00101 0.00100 2.73729 R45 2.91097 0.00209 0.00168 -0.00020 0.00149 2.91246 R46 2.08122 -0.00028 -0.00022 -0.00031 -0.00053 2.08069 R47 2.69894 0.00149 0.00020 0.00046 0.00067 2.69961 R48 2.89768 0.00085 -0.00006 0.00131 0.00125 2.89893 R49 2.92319 0.00016 -0.00035 -0.00011 -0.00047 2.92272 R50 2.05403 -0.00040 -0.00064 -0.00018 -0.00082 2.05321 R51 2.72427 0.00010 -0.00047 -0.00012 -0.00059 2.72368 R52 2.64969 -0.00062 -0.00096 0.00161 0.00065 2.65034 R53 2.95756 0.00155 0.00132 -0.00079 0.00053 2.95809 R54 2.08239 -0.00037 -0.00030 -0.00020 -0.00049 2.08190 R55 2.67273 0.00036 0.00000 0.00032 0.00032 2.67305 R56 2.89762 -0.00199 -0.00165 0.00110 -0.00055 2.89707 R57 2.07557 -0.00026 -0.00014 -0.00075 -0.00089 2.07469 R58 2.69738 -0.00029 -0.00038 0.00167 0.00129 2.69867 R59 2.06069 -0.00020 -0.00020 -0.00048 -0.00067 2.06002 R60 2.70133 -0.00117 -0.00063 0.00045 -0.00019 2.70114 R61 1.84299 -0.00016 0.00006 0.00008 0.00014 1.84313 R62 1.83446 -0.00026 -0.00006 0.00037 0.00031 1.83477 R63 2.55843 -0.00091 -0.00111 0.00156 0.00046 2.55888 R64 2.28175 -0.00092 -0.00048 -0.00007 -0.00055 2.28120 R65 6.50948 0.00086 -0.00997 0.07650 0.06654 6.57602 R66 2.73398 -0.00008 0.00001 0.00012 0.00013 2.73411 R67 2.06770 0.00003 -0.00010 0.00041 0.00031 2.06801 R68 2.05977 -0.00002 -0.00003 -0.00003 -0.00005 2.05971 R69 2.05980 -0.00007 0.00006 -0.00049 -0.00043 2.05936 R70 2.89853 0.00046 0.00007 0.00043 0.00050 2.89903 R71 2.07934 -0.00008 -0.00019 -0.00010 -0.00028 2.07906 R72 2.70246 -0.00027 0.00002 -0.00072 -0.00070 2.70176 R73 2.89895 -0.00006 0.00026 -0.00100 -0.00074 2.89821 R74 2.90572 -0.00005 -0.00026 -0.00042 -0.00069 2.90504 R75 2.07014 -0.00017 -0.00023 -0.00024 -0.00047 2.06967 R76 2.67153 -0.00024 -0.00010 -0.00017 -0.00026 2.67126 R77 2.67420 -0.00010 0.00002 0.00012 0.00015 2.67434 R78 2.89928 0.00057 0.00026 -0.00026 0.00001 2.89928 R79 2.06483 0.00002 0.00014 -0.00119 -0.00105 2.06378 R80 2.68130 -0.00060 -0.00028 0.00105 0.00077 2.68207 R81 2.91561 -0.00095 -0.00073 -0.00037 -0.00110 2.91451 R82 2.07557 -0.00018 -0.00026 -0.00019 -0.00046 2.07511 R83 2.70207 0.00095 -0.00002 0.00101 0.00099 2.70306 R84 2.07476 -0.00025 -0.00014 -0.00054 -0.00068 2.07408 R85 1.83476 -0.00002 0.00006 0.00029 0.00035 1.83511 R86 1.84012 -0.00007 -0.00003 0.00045 0.00041 1.84053 R87 1.84270 0.00009 0.00022 -0.00016 0.00006 1.84276 R88 2.52014 -0.00015 -0.00022 -0.00006 -0.00028 2.51985 R89 2.29581 -0.00034 0.00001 -0.00041 -0.00040 2.29541 R90 2.72868 0.00013 0.00011 0.00021 0.00032 2.72900 R91 2.06443 0.00000 -0.00001 0.00002 0.00001 2.06444 R92 2.05828 -0.00003 -0.00003 -0.00001 -0.00004 2.05824 R93 2.06438 -0.00001 -0.00001 -0.00004 -0.00004 2.06433 R94 2.06063 0.00010 0.00018 -0.00033 -0.00016 2.06048 R95 2.06256 -0.00007 -0.00004 -0.00017 -0.00021 2.06235 R96 2.06440 -0.00005 0.00001 -0.00024 -0.00024 2.06416 A1 2.12002 0.00008 0.00150 -0.00826 -0.00695 2.11307 A2 2.28301 0.00116 -0.00213 0.01049 0.00844 2.29145 A3 1.88014 -0.00124 0.00064 -0.00227 -0.00155 1.87859 A4 1.90742 0.00015 0.00082 0.00309 0.00393 1.91134 A5 1.88138 0.00146 0.00121 -0.00845 -0.00741 1.87396 A6 2.03895 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0.00004 -0.00034 0.00311 0.00277 -1.04724 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.238770 0.001800 NO RMS Displacement 0.047205 0.001200 NO Predicted change in Energy=-4.934200D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:30:07 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.491624 0.191239 2.574423 2 6 0 -4.077287 -0.661487 0.412837 3 6 0 -5.458371 -0.017932 0.553801 4 6 0 -5.891593 -0.239477 2.028270 5 6 0 -4.757457 0.014220 2.993623 6 1 0 -6.185355 -0.508758 -0.100269 7 1 0 -6.696477 0.477872 2.244405 8 1 0 -5.013491 0.008550 4.041727 9 1 0 -4.121258 -1.700818 0.755761 10 8 0 -3.164795 0.088206 1.246176 11 8 0 -3.434230 -0.508962 -0.812984 12 8 0 -5.444115 1.349319 0.190743 13 1 0 -4.648553 1.748056 0.580103 14 8 0 -6.319855 -1.581105 2.250599 15 1 0 -7.230297 -1.671477 1.923788 16 6 0 -2.228133 0.528749 3.332007 17 8 0 -2.196880 0.814788 4.635341 18 8 0 -1.173611 0.554349 2.716664 19 6 0 -3.312891 1.112707 5.492057 20 1 0 -4.013569 1.796018 5.008174 21 1 0 -3.816412 0.194056 5.804671 22 1 0 -2.873457 1.595676 6.365042 23 6 0 -2.966993 -0.338224 -3.052700 24 6 0 -1.081103 -1.367077 -1.913824 25 6 0 -1.670397 -2.712284 -2.335201 26 6 0 -3.212222 -2.650019 -2.109571 27 6 0 -3.744698 -1.193702 -2.038767 28 1 0 -3.054058 -0.767876 -4.057676 29 1 0 -1.257462 -3.475060 -1.658435 30 1 0 -3.671581 -3.117091 -2.987065 31 1 0 -4.818927 -1.165244 -2.244110 32 1 0 -1.338680 -1.258408 -0.850215 33 8 0 -1.600242 -0.276554 -2.657531 34 8 0 0.305125 -1.223520 -1.904234 35 8 0 -1.388192 -3.035879 -3.680536 36 1 0 -0.467524 -3.365762 -3.692308 37 8 0 -3.641799 -3.396522 -0.975983 38 1 0 -2.932148 -3.408147 -0.316072 39 6 0 -3.577950 1.061741 -3.095797 40 8 0 -2.879148 1.998654 -2.425127 41 8 0 -4.640905 1.255469 -3.637384 42 6 0 1.972420 0.130701 -2.974949 43 6 0 2.727628 -0.877065 -0.895276 44 6 0 3.156293 -2.033351 -1.828733 45 6 0 2.140032 -2.297613 -2.989639 46 6 0 1.125392 -1.152246 -3.084085 47 1 0 2.878694 -0.005726 -3.585175 48 1 0 3.205072 -2.936362 -1.199513 49 1 0 2.733974 -2.320037 -3.912712 50 1 0 0.520816 -1.179321 -3.990787 51 1 0 1.894457 -1.200891 -0.277645 52 8 0 2.331796 0.313622 -1.604471 53 8 0 3.801318 -0.465689 -0.092180 54 8 0 4.410008 -1.757572 -2.422870 55 1 0 5.027768 -1.589847 -1.686977 56 8 0 1.401255 -3.511195 -2.845307 57 1 0 2.004319 -4.260621 -2.977063 58 6 0 1.276391 1.417007 -3.437837 59 8 0 1.849807 2.593899 -3.091840 60 8 0 0.233430 1.413056 -4.045661 61 6 0 3.276327 2.721315 -2.886627 62 1 0 3.823026 2.323363 -3.747059 63 1 0 3.455204 3.794259 -2.817392 64 1 0 3.593476 2.214072 -1.975739 65 6 0 5.006898 -0.232676 1.924622 66 6 0 4.380897 2.071280 2.157296 67 6 0 2.966716 1.786862 1.625858 68 6 0 2.592130 0.331100 1.932966 69 6 0 3.648281 -0.611897 1.321444 70 1 0 4.973052 -0.411849 3.009596 71 1 0 2.972348 1.921149 0.542054 72 1 0 2.625172 0.179802 3.020092 73 1 0 3.413071 -1.653855 1.573700 74 1 0 4.746283 3.040603 1.801743 75 8 0 5.326066 1.138138 1.673474 76 8 0 4.268089 2.057544 3.567927 77 1 0 5.094875 2.396057 3.948543 78 8 0 2.014448 2.703596 2.142740 79 1 0 2.198589 2.786380 3.095553 80 8 0 1.274171 0.031063 1.464994 81 1 0 0.639489 0.218658 2.181161 82 6 0 6.143647 -1.089930 1.354493 83 8 0 7.332319 -0.608100 1.719167 84 8 0 5.975415 -2.097824 0.697769 85 6 0 8.481494 -1.349109 1.254628 86 1 0 8.503563 -1.365503 0.162522 87 1 0 9.345682 -0.816783 1.649724 88 1 0 8.449287 -2.373831 1.631778 89 6 0 -3.498988 3.307843 -2.426933 90 1 0 -2.804509 3.959228 -1.895634 91 1 0 -3.640040 3.657260 -3.451168 92 1 0 -4.464830 3.259607 -1.919037 93 19 0 -0.460012 1.221095 -0.428505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0724595 0.0382963 0.0315742 Leave Link 202 at Thu Oct 23 07:30:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9276.9377164400 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:30:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.85D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 834 834 834 843 843 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:30:10 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:30:10 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.007198 0.002128 -0.000568 Rot= 1.000000 0.000542 0.000484 0.000263 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82191449920 Leave Link 401 at Thu Oct 23 07:30:29 2014, MaxMem= 1048576000 cpu: 155.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03420658109 DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03420658109 IErMin= 1 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-03 BMatP= 6.86D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.67D-04 MaxDP=1.49D-02 OVMax= 1.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-04 CP: 1.00D+00 E= -3496.04677903647 Delta-E= -0.012572455380 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04677903647 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.86D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: -0.403D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.401D-01 0.104D+01 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=6.24D-03 DE=-1.26D-02 OVMax= 7.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.26D-05 CP: 1.00D+00 1.04D+00 E= -3496.04652157320 Delta-E= 0.000257463269 Rises=F Damp=F DIIS: error= 7.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04677903647 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 7.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01 Coeff-Com: -0.499D-01 0.693D+00 0.357D+00 Coeff-En: 0.000D+00 0.680D+00 0.320D+00 Coeff: -0.136D-01 0.684D+00 0.330D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=4.86D-03 DE= 2.57D-04 OVMax= 5.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.06D+00 4.22D-01 E= -3496.04702321257 Delta-E= -0.000501639370 Rises=F Damp=F DIIS: error= 8.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04702321257 IErMin= 4 ErrMin= 8.37D-05 ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 2.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.228D+00 0.164D+00 0.629D+00 Coeff: -0.206D-01 0.228D+00 0.164D+00 0.629D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=7.79D-04 DE=-5.02D-04 OVMax= 8.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.66D-06 CP: 1.00D+00 1.07D+00 4.34D-01 6.64D-01 E= -3496.04703274178 Delta-E= -0.000009529211 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04703274178 IErMin= 5 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.643D-01 0.608D-01 0.380D+00 0.502D+00 Coeff: -0.692D-02 0.643D-01 0.608D-01 0.380D+00 0.502D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.45D-04 DE=-9.53D-06 OVMax= 2.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.07D+00 4.41D-01 7.67D-01 6.42D-01 E= -3496.04703554376 Delta-E= -0.000002801977 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04703554376 IErMin= 6 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-03 0.324D-02 0.102D-01 0.111D+00 0.236D+00 0.641D+00 Coeff: -0.937D-03 0.324D-02 0.102D-01 0.111D+00 0.236D+00 0.641D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=5.65D-05 DE=-2.80D-06 OVMax= 6.54D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 1.07D+00 4.45D-01 7.79D-01 6.86D-01 CP: 7.22D-01 E= -3496.04703566509 Delta-E= -0.000000121334 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04703566509 IErMin= 7 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.634D-02-0.126D-02 0.216D-01 0.836D-01 0.381D+00 Coeff-Com: 0.521D+00 Coeff: 0.268D-03-0.634D-02-0.126D-02 0.216D-01 0.836D-01 0.381D+00 Coeff: 0.521D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.94D-05 DE=-1.21D-07 OVMax= 4.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.07D+00 4.45D-01 7.81D-01 6.96D-01 CP: 7.77D-01 5.80D-01 E= -3496.04703569324 Delta-E= -0.000000028151 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04703569324 IErMin= 8 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.465D-02-0.208D-02 0.828D-03 0.261D-01 0.171D+00 Coeff-Com: 0.338D+00 0.471D+00 Coeff: 0.289D-03-0.465D-02-0.208D-02 0.828D-03 0.261D-01 0.171D+00 Coeff: 0.338D+00 0.471D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=1.29D-05 DE=-2.82D-08 OVMax= 1.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.07D+00 4.45D-01 7.81D-01 6.99D-01 CP: 7.87D-01 6.40D-01 6.29D-01 E= -3496.04703569751 Delta-E= -0.000000004271 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04703569751 IErMin= 9 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 6.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.147D-02-0.882D-03-0.274D-02 0.107D-02 0.332D-01 Coeff-Com: 0.102D+00 0.258D+00 0.610D+00 Coeff: 0.109D-03-0.147D-02-0.882D-03-0.274D-02 0.107D-02 0.332D-01 Coeff: 0.102D+00 0.258D+00 0.610D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.36D-06 DE=-4.27D-09 OVMax= 3.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.07D+00 4.45D-01 7.81D-01 7.00D-01 CP: 7.91D-01 6.55D-01 6.88D-01 7.33D-01 E= -3496.04703569845 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04703569845 IErMin=10 ErrMin= 9.68D-08 ErrMax= 9.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 5.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.176D-03-0.193D-03-0.146D-02-0.250D-02-0.270D-02 Coeff-Com: 0.134D-01 0.797D-01 0.322D+00 0.592D+00 Coeff: 0.208D-04-0.176D-03-0.193D-03-0.146D-02-0.250D-02-0.270D-02 Coeff: 0.134D-01 0.797D-01 0.322D+00 0.592D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=7.82D-07 DE=-9.35D-10 OVMax= 1.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.40D-09 CP: 1.00D+00 1.07D+00 4.45D-01 7.81D-01 6.99D-01 CP: 7.92D-01 6.57D-01 7.03D-01 7.91D-01 7.25D-01 E= -3496.04703569873 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04703569873 IErMin=11 ErrMin= 5.10D-08 ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.813D-04-0.361D-05-0.500D-03-0.153D-02-0.548D-02 Coeff-Com: -0.442D-02 0.149D-01 0.112D+00 0.337D+00 0.547D+00 Coeff: -0.132D-05 0.813D-04-0.361D-05-0.500D-03-0.153D-02-0.548D-02 Coeff: -0.442D-02 0.149D-01 0.112D+00 0.337D+00 0.547D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=4.00D-07 DE=-2.80D-10 OVMax= 7.64D-07 SCF Done: E(RB3LYP) = -3496.04703570 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0075 KE= 3.469977158802D+03 PE=-2.672541560210D+04 EE= 1.048245369116D+04 Leave Link 502 at Thu Oct 23 07:35:50 2014, MaxMem= 1048576000 cpu: 2552.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:35:50 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:35:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:37:20 2014, MaxMem= 1048576000 cpu: 715.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.18927767D-01 3.87919461D-01 3.11011704D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275774 0.000248659 -0.000602534 2 6 -0.001285315 0.000743328 -0.000225061 3 6 0.000722641 0.000211955 0.000312644 4 6 0.000024152 -0.000492440 -0.000322171 5 6 -0.000095977 0.000360436 0.000479461 6 1 0.000288529 -0.000376206 -0.000234652 7 1 -0.000067662 0.000132725 -0.000092319 8 1 -0.000088769 0.000239577 0.000476497 9 1 0.000542067 0.000017211 0.000143531 10 8 0.000552085 -0.001377591 -0.001638527 11 8 -0.000975308 0.000112798 0.001119098 12 8 -0.000074485 -0.000139638 0.001091683 13 1 0.000250705 -0.000280886 -0.000581271 14 8 -0.000092296 0.000165029 -0.000098720 15 1 0.000224981 -0.000051774 0.000011695 16 6 -0.002220035 0.001607899 0.000551088 17 8 0.000884130 -0.000105168 -0.001533129 18 8 0.001446376 -0.000900108 0.000061828 19 6 -0.000655193 -0.001052543 -0.000115214 20 1 -0.000347206 0.000139518 -0.000421277 21 1 -0.000053007 -0.000065829 -0.000023209 22 1 0.000170287 -0.000158645 -0.000149220 23 6 0.000819707 0.000888691 0.000378076 24 6 -0.000849369 0.000182454 -0.000968149 25 6 0.000324381 -0.000376218 -0.000217085 26 6 0.000282649 0.000158535 0.000434706 27 6 0.000067079 0.000626980 0.000812964 28 1 -0.000107650 -0.000241576 0.000319744 29 1 0.000186098 -0.000439550 -0.000308100 30 1 0.000028344 -0.000082392 0.000051357 31 1 -0.000130378 -0.000055791 0.000069620 32 1 0.000234935 0.000138218 -0.000330014 33 8 0.001548847 -0.000437884 0.000743173 34 8 0.000441923 -0.000050003 0.000781687 35 8 0.000231497 -0.000335178 0.000621582 36 1 -0.000419370 -0.000064655 0.000034754 37 8 -0.000505713 0.000471451 -0.000031995 38 1 0.000139246 -0.000314734 -0.000329016 39 6 -0.002119320 -0.001495315 0.002028383 40 8 0.000351896 0.000669592 -0.001013362 41 8 0.000997206 0.000971434 -0.000832750 42 6 -0.000416585 0.000487399 0.000609851 43 6 0.000210244 0.000614578 -0.000179266 44 6 -0.000350131 0.000424616 0.000208781 45 6 -0.000331199 -0.000492938 0.000410257 46 6 -0.000123522 -0.000368012 -0.000362331 47 1 0.000173545 0.000340219 -0.000051144 48 1 -0.000011163 0.000063657 -0.000122335 49 1 -0.000236853 0.000224248 -0.000229082 50 1 0.000324486 0.000080970 -0.000303312 51 1 0.000022918 -0.000044304 -0.000001509 52 8 -0.000187771 -0.000981235 0.000351840 53 8 -0.000280064 -0.001078303 -0.000254428 54 8 0.000754738 -0.000114602 0.000254709 55 1 -0.000228781 0.000117509 -0.000276802 56 8 -0.000508086 0.000754188 0.000075265 57 1 -0.000096563 0.000418517 -0.000077936 58 6 0.000547002 0.000291578 -0.000370153 59 8 -0.000620158 -0.000331750 -0.001087346 60 8 0.000649236 0.000355622 0.000181530 61 6 -0.000038704 -0.000336268 0.000275966 62 1 -0.000232830 0.000167270 -0.000291767 63 1 -0.000104968 0.000015281 0.000204365 64 1 0.000055253 -0.000114873 -0.000073372 65 6 0.000237534 0.000087022 0.000062368 66 6 0.000020323 -0.000120255 -0.000013080 67 6 -0.000088976 0.000303554 0.000186253 68 6 -0.000207524 -0.000199065 0.000081192 69 6 -0.000343545 0.000775176 0.000015596 70 1 -0.000073838 -0.000000811 0.000072515 71 1 -0.000046761 0.000156036 -0.000200353 72 1 0.000135074 -0.000080740 0.000004417 73 1 0.000058915 -0.000036978 -0.000126459 74 1 0.000024343 -0.000012779 -0.000002034 75 8 -0.000344338 0.000104323 0.000148490 76 8 0.000181455 -0.000018672 0.000085671 77 1 -0.000139843 -0.000079377 -0.000079026 78 8 0.000671900 -0.000059991 -0.000078179 79 1 -0.000092595 -0.000091418 -0.000291873 80 8 0.000022707 -0.000740746 0.000501144 81 1 0.000002907 0.000781258 -0.000309461 82 6 -0.000031372 -0.000031306 -0.000441247 83 8 0.000191306 -0.000126742 -0.000040822 84 8 0.000214831 0.000187324 0.000527994 85 6 -0.000030493 -0.000060557 0.000003580 86 1 0.000005286 0.000001494 -0.000009543 87 1 -0.000014459 0.000002062 0.000009173 88 1 0.000008418 -0.000005841 -0.000002709 89 6 0.000225909 -0.000539564 -0.000310658 90 1 0.000027241 0.000137484 0.000085943 91 1 -0.000153909 0.000014260 0.000052671 92 1 -0.000130120 0.000053704 0.000022152 93 19 -0.000248902 -0.000084586 0.000698704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220035 RMS 0.000505862 Leave Link 716 at Thu Oct 23 07:37:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003438389 RMS 0.000529187 Search for a local minimum. Step number 25 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52919D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -5.23D-04 DEPred=-4.93D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.2000D+00 8.7732D-01 Trust test= 1.06D+00 RLast= 2.92D-01 DXMaxT set to 8.77D-01 ITU= 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00154 0.00286 0.00305 0.00322 0.00366 Eigenvalues --- 0.00523 0.00556 0.00614 0.00792 0.00874 Eigenvalues --- 0.00981 0.00997 0.01018 0.01112 0.01223 Eigenvalues --- 0.01280 0.01367 0.01389 0.01464 0.01500 Eigenvalues --- 0.01515 0.01520 0.01537 0.01546 0.01556 Eigenvalues --- 0.01585 0.01597 0.01624 0.01643 0.01648 Eigenvalues --- 0.01663 0.01710 0.01762 0.01803 0.01904 Eigenvalues --- 0.01975 0.02108 0.02133 0.02233 0.02314 Eigenvalues --- 0.02526 0.02777 0.02905 0.03054 0.03186 Eigenvalues --- 0.03375 0.03474 0.03579 0.03784 0.04088 Eigenvalues --- 0.04221 0.04311 0.04469 0.04549 0.04601 Eigenvalues --- 0.04629 0.04677 0.04706 0.04817 0.04854 Eigenvalues --- 0.04883 0.04940 0.04954 0.05160 0.05209 Eigenvalues --- 0.05294 0.05423 0.05504 0.05542 0.05571 Eigenvalues --- 0.05618 0.05642 0.05850 0.06026 0.06213 Eigenvalues --- 0.06369 0.06466 0.06525 0.06591 0.06640 Eigenvalues --- 0.06838 0.06862 0.06940 0.07005 0.07032 Eigenvalues --- 0.07198 0.07303 0.07403 0.07738 0.07911 Eigenvalues --- 0.08026 0.08205 0.08302 0.08382 0.08771 Eigenvalues --- 0.09141 0.09509 0.09825 0.10150 0.10191 Eigenvalues --- 0.10209 0.10284 0.10337 0.10394 0.10695 Eigenvalues --- 0.10785 0.10799 0.10817 0.10844 0.11345 Eigenvalues --- 0.11637 0.11873 0.12228 0.12927 0.13885 Eigenvalues --- 0.14615 0.14752 0.15117 0.15529 0.15780 Eigenvalues --- 0.15855 0.15914 0.15957 0.15972 0.15989 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16030 0.16068 0.16178 0.16279 Eigenvalues --- 0.16551 0.16936 0.17046 0.17366 0.17437 Eigenvalues --- 0.18138 0.18430 0.18697 0.18856 0.19088 Eigenvalues --- 0.19160 0.19660 0.19805 0.20063 0.20299 Eigenvalues --- 0.20459 0.21074 0.22056 0.23112 0.23396 Eigenvalues --- 0.23678 0.24049 0.24509 0.24689 0.24710 Eigenvalues --- 0.24880 0.24954 0.24987 0.24991 0.25001 Eigenvalues --- 0.25016 0.25211 0.25310 0.25521 0.25717 Eigenvalues --- 0.26167 0.26228 0.26400 0.26433 0.26622 Eigenvalues --- 0.26727 0.26981 0.27526 0.28361 0.28662 Eigenvalues --- 0.28898 0.29067 0.30098 0.30692 0.31110 Eigenvalues --- 0.31195 0.31464 0.31483 0.31512 0.31566 Eigenvalues --- 0.31587 0.31614 0.31668 0.31708 0.31745 Eigenvalues --- 0.31801 0.31833 0.31964 0.31993 0.32025 Eigenvalues --- 0.32060 0.32118 0.32458 0.33169 0.33414 Eigenvalues --- 0.33523 0.33633 0.34009 0.34093 0.34155 Eigenvalues --- 0.34182 0.34222 0.34239 0.34301 0.34374 Eigenvalues --- 0.34384 0.34461 0.35902 0.37219 0.39303 Eigenvalues --- 0.39496 0.40285 0.40386 0.40605 0.40961 Eigenvalues --- 0.41531 0.42065 0.42293 0.42419 0.43235 Eigenvalues --- 0.43470 0.43705 0.43719 0.44035 0.44067 Eigenvalues --- 0.44158 0.44398 0.44537 0.45018 0.45304 Eigenvalues --- 0.45380 0.45576 0.45825 0.46425 0.48150 Eigenvalues --- 0.49180 0.50891 0.52802 0.53783 0.54744 Eigenvalues --- 0.55558 0.56108 0.56503 0.56972 0.57556 Eigenvalues --- 0.57640 0.57836 0.58021 0.58144 0.58223 Eigenvalues --- 0.63373 0.70040 0.97457 0.97902 0.98538 Eigenvalues --- 1.01354 1.48454 7.77346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-2.65325509D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 5.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1506694852D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.10472 -0.03664 -0.06808 Iteration 1 RMS(Cart)= 0.08950104 RMS(Int)= 0.00277703 Iteration 2 RMS(Cart)= 0.00700413 RMS(Int)= 0.00008830 Iteration 3 RMS(Cart)= 0.00002060 RMS(Int)= 0.00008774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008774 ITry= 1 IFail=0 DXMaxC= 6.29D-01 DCOld= 1.00D+10 DXMaxT= 8.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54194 0.00031 -0.00016 -0.00033 -0.00040 2.54154 R2 2.59221 -0.00084 0.00050 0.00393 0.00452 2.59674 R3 2.85609 -0.00159 0.00004 -0.00402 -0.00398 2.85211 R4 2.89161 -0.00127 0.00047 -0.00162 -0.00112 2.89048 R5 2.06987 0.00001 0.00002 -0.00055 -0.00053 2.06934 R6 2.73138 -0.00211 0.00086 0.00296 0.00376 2.73514 R7 2.63169 -0.00263 -0.00015 -0.00928 -0.00943 2.62227 R8 2.93414 -0.00070 0.00051 0.00187 0.00227 2.93641 R9 2.06770 0.00012 -0.00003 -0.00009 -0.00012 2.06758 R10 2.67340 -0.00053 0.00004 -0.00099 -0.00095 2.67245 R11 2.85501 -0.00030 -0.00005 -0.00099 -0.00106 2.85395 R12 2.07796 0.00012 0.00013 0.00166 0.00179 2.07975 R13 2.69430 -0.00016 -0.00026 -0.00307 -0.00334 2.69097 R14 2.03890 0.00048 -0.00004 0.00063 0.00058 2.03948 R15 2.71740 -0.00215 0.00042 -0.00028 0.00014 2.71754 R16 1.83558 -0.00014 0.00012 0.00102 0.00114 1.83672 R17 1.83593 -0.00021 0.00002 -0.00020 -0.00018 1.83575 R18 2.52225 -0.00246 0.00033 -0.00319 -0.00286 2.51940 R19 2.30773 0.00120 0.00022 0.00395 0.00417 2.31190 R20 2.71766 0.00003 0.00023 0.00264 0.00287 2.72053 R21 2.06318 0.00050 -0.00015 0.00034 0.00019 2.06337 R22 2.06593 0.00007 0.00001 0.00022 0.00022 2.06615 R23 2.06012 -0.00012 0.00001 -0.00038 -0.00037 2.05975 R24 2.90596 0.00008 -0.00003 -0.00169 -0.00169 2.90427 R25 2.07195 -0.00019 -0.00002 -0.00138 -0.00140 2.07055 R26 2.69110 0.00052 0.00045 0.00485 0.00532 2.69642 R27 2.88765 0.00015 0.00001 0.00012 0.00013 2.88778 R28 2.88727 0.00086 -0.00006 0.00136 0.00132 2.88859 R29 2.07820 -0.00036 0.00009 -0.00108 -0.00099 2.07721 R30 2.68038 -0.00111 -0.00043 -0.00730 -0.00771 2.67267 R31 2.63366 -0.00036 0.00043 0.00242 0.00285 2.63651 R32 2.94701 0.00018 -0.00008 0.00094 0.00081 2.94782 R33 2.07900 0.00018 0.00006 0.00120 0.00126 2.08026 R34 2.66865 -0.00057 0.00003 -0.00119 -0.00117 2.66749 R35 2.93328 0.00001 0.00012 0.00390 0.00398 2.93726 R36 2.06937 -0.00002 0.00000 -0.00028 -0.00028 2.06909 R37 2.69034 -0.00026 0.00020 0.00175 0.00195 2.69229 R38 2.06745 0.00011 -0.00002 0.00011 0.00009 2.06755 R39 2.71882 -0.00024 -0.00006 -0.00094 -0.00100 2.71782 R40 1.84826 -0.00037 0.00022 0.00193 0.00216 1.85041 R41 1.83140 -0.00012 -0.00003 -0.00067 -0.00071 1.83069 R42 2.54653 -0.00018 -0.00028 -0.00440 -0.00468 2.54185 R43 2.28393 -0.00035 0.00016 0.00135 0.00151 2.28544 R44 2.73729 -0.00029 0.00011 0.00043 0.00054 2.73783 R45 2.91246 0.00034 -0.00024 -0.00098 -0.00121 2.91125 R46 2.08069 0.00013 0.00000 0.00019 0.00019 2.08088 R47 2.69961 -0.00009 0.00002 0.00064 0.00066 2.70027 R48 2.89893 0.00010 0.00014 0.00243 0.00257 2.90151 R49 2.92272 -0.00012 0.00003 -0.00083 -0.00078 2.92194 R50 2.05321 -0.00001 0.00006 -0.00015 -0.00009 2.05312 R51 2.72368 -0.00056 0.00005 -0.00030 -0.00025 2.72343 R52 2.65034 -0.00012 0.00029 0.00236 0.00265 2.65299 R53 2.95809 0.00018 -0.00025 -0.00095 -0.00121 2.95688 R54 2.08190 -0.00012 0.00002 -0.00040 -0.00038 2.08152 R55 2.67305 0.00048 0.00003 0.00187 0.00190 2.67495 R56 2.89707 -0.00154 0.00033 -0.00293 -0.00261 2.89446 R57 2.07469 0.00006 -0.00006 -0.00063 -0.00069 2.07400 R58 2.69867 -0.00068 0.00022 0.00083 0.00105 2.69973 R59 2.06002 0.00007 -0.00002 -0.00034 -0.00037 2.05966 R60 2.70114 0.00001 0.00013 0.00213 0.00225 2.70339 R61 1.84313 -0.00033 0.00000 -0.00065 -0.00065 1.84248 R62 1.83477 -0.00037 0.00005 -0.00024 -0.00020 1.83458 R63 2.55888 -0.00117 0.00031 -0.00032 -0.00001 2.55887 R64 2.28120 -0.00065 0.00005 -0.00044 -0.00039 2.28081 R65 6.57602 0.00073 0.00929 0.14710 0.15639 6.73241 R66 2.73411 -0.00032 0.00001 -0.00061 -0.00060 2.73351 R67 2.06801 0.00005 0.00006 0.00079 0.00084 2.06885 R68 2.05971 0.00001 0.00000 -0.00004 -0.00004 2.05967 R69 2.05936 0.00001 -0.00006 -0.00049 -0.00055 2.05882 R70 2.89903 0.00045 0.00004 0.00102 0.00106 2.90009 R71 2.07906 0.00007 0.00001 0.00023 0.00024 2.07930 R72 2.70176 -0.00029 -0.00008 -0.00039 -0.00046 2.70130 R73 2.89821 0.00025 -0.00014 -0.00094 -0.00108 2.89713 R74 2.90504 -0.00015 -0.00001 -0.00035 -0.00036 2.90468 R75 2.06967 0.00000 0.00000 -0.00007 -0.00007 2.06960 R76 2.67126 -0.00060 -0.00001 -0.00035 -0.00035 2.67091 R77 2.67434 0.00001 0.00001 0.00035 0.00036 2.67470 R78 2.89928 0.00054 -0.00006 -0.00115 -0.00121 2.89807 R79 2.06378 0.00022 -0.00014 -0.00097 -0.00111 2.06267 R80 2.68207 -0.00062 0.00015 0.00080 0.00094 2.68301 R81 2.91451 0.00012 0.00005 -0.00159 -0.00155 2.91296 R82 2.07511 0.00002 0.00001 0.00009 0.00010 2.07522 R83 2.70306 -0.00009 0.00011 -0.00044 -0.00034 2.70272 R84 2.07408 -0.00001 -0.00004 -0.00054 -0.00058 2.07351 R85 1.83511 -0.00018 0.00002 -0.00010 -0.00007 1.83504 R86 1.84053 -0.00031 0.00005 0.00003 0.00008 1.84062 R87 1.84276 -0.00008 -0.00004 -0.00060 -0.00064 1.84212 R88 2.51985 0.00006 0.00002 0.00022 0.00024 2.52009 R89 2.29541 -0.00047 -0.00004 -0.00099 -0.00103 2.29437 R90 2.72900 0.00001 0.00001 0.00027 0.00028 2.72928 R91 2.06444 0.00001 0.00000 0.00004 0.00004 2.06448 R92 2.05824 -0.00001 0.00000 -0.00002 -0.00001 2.05822 R93 2.06433 0.00001 0.00000 -0.00004 -0.00005 2.06429 R94 2.06048 0.00014 -0.00006 -0.00023 -0.00029 2.06019 R95 2.06235 -0.00002 -0.00001 -0.00037 -0.00039 2.06197 R96 2.06416 0.00012 -0.00003 0.00017 0.00015 2.06431 A1 2.11307 0.00093 -0.00108 -0.00901 -0.01059 2.10248 A2 2.29145 -0.00147 0.00138 0.00735 0.00895 2.30040 A3 1.87859 0.00055 -0.00031 0.00156 0.00146 1.88005 A4 1.91134 0.00003 0.00022 0.00760 0.00783 1.91917 A5 1.87396 0.00105 -0.00106 -0.00976 -0.01129 1.86267 A6 2.03957 0.00067 0.00001 0.00293 0.00287 2.04244 A7 1.91453 -0.00012 0.00053 0.00452 0.00512 1.91965 A8 1.98017 0.00003 0.00032 0.00852 0.00871 1.98888 A9 1.73065 -0.00177 -0.00011 -0.01734 -0.01718 1.71346 A10 1.85386 0.00014 0.00024 -0.00063 -0.00088 1.85298 A11 1.93472 -0.00006 0.00048 0.00357 0.00418 1.93890 A12 1.95383 -0.00026 -0.00048 -0.00696 -0.00724 1.94658 A13 1.89471 -0.00003 -0.00071 -0.00454 -0.00500 1.88971 A14 1.96537 -0.00003 0.00015 0.00097 0.00116 1.96654 A15 1.86170 0.00025 0.00030 0.00756 0.00777 1.86947 A16 1.95343 -0.00045 0.00122 0.00773 0.00831 1.96174 A17 1.87319 -0.00005 -0.00077 -0.00870 -0.00925 1.86394 A18 1.94567 0.00018 0.00030 0.00480 0.00523 1.95091 A19 1.89056 0.00029 -0.00049 -0.00441 -0.00472 1.88584 A20 1.85861 0.00002 -0.00054 -0.00442 -0.00476 1.85385 A21 1.94266 0.00002 0.00029 0.00513 0.00531 1.94797 A22 2.12868 -0.00052 0.00045 0.00319 0.00306 2.13174 A23 2.12555 0.00019 0.00041 0.00518 0.00589 2.13144 A24 2.02827 0.00032 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-1.96787 -0.00016 -0.00002 0.00897 0.00895 -1.95892 D161 0.15224 0.00044 -0.00043 0.01234 0.01191 0.16416 D162 -1.92625 -0.00025 0.00015 0.00927 0.00941 -1.91683 D163 0.12693 -0.00018 0.00010 0.00918 0.00928 0.13621 D164 2.24704 0.00042 -0.00031 0.01255 0.01224 2.25928 D165 0.97182 -0.00009 -0.00180 -0.03025 -0.03203 0.93979 D166 3.13500 -0.00016 -0.00199 -0.02795 -0.02995 3.10505 D167 -1.08518 -0.00006 -0.00182 -0.02683 -0.02865 -1.11383 D168 -1.19291 -0.00092 -0.00004 -0.01809 -0.01812 -1.21103 D169 0.78912 -0.00002 0.00030 -0.01386 -0.01356 0.77556 D170 2.93985 -0.00016 0.00014 -0.01373 -0.01359 2.92625 D171 3.06682 -0.00082 0.00007 -0.02117 -0.02108 3.04574 D172 -1.23433 0.00007 0.00041 -0.01694 -0.01652 -1.25085 D173 0.91640 -0.00007 0.00025 -0.01681 -0.01655 0.89984 D174 0.98300 -0.00055 -0.00017 -0.02119 -0.02136 0.96164 D175 2.96503 0.00034 0.00016 -0.01696 -0.01680 2.94823 D176 -1.16743 0.00020 0.00001 -0.01684 -0.01683 -1.18426 D177 -1.21460 -0.00021 0.00007 -0.00460 -0.00455 -1.21915 D178 2.92910 -0.00017 -0.00012 -0.00498 -0.00509 2.92401 D179 0.86302 0.00021 -0.00041 -0.00151 -0.00191 0.86111 D180 3.03883 -0.00086 0.00260 0.05914 0.06176 3.10059 D181 -1.19278 -0.00102 0.00256 0.05233 0.05487 -1.13791 D182 0.97508 -0.00079 0.00278 0.05683 0.05961 1.03468 D183 0.50224 0.00039 0.00146 0.02557 0.02702 0.52926 D184 -2.68390 0.00035 0.00296 0.04118 0.04416 -2.63973 D185 2.00119 -0.00005 0.00177 0.02919 0.03096 2.03215 D186 0.90542 0.00049 0.00725 0.10954 0.11679 1.02220 D187 2.95329 0.00035 0.00694 0.10502 0.11196 3.06525 D188 -1.23382 0.00041 0.00698 0.10644 0.11342 -1.12040 D189 -3.05656 -0.00039 0.00068 -0.00829 -0.00761 -3.06416 D190 1.10198 0.00014 0.00027 -0.00848 -0.00821 1.09376 D191 -0.98340 -0.00016 0.00042 -0.00820 -0.00777 -0.99117 D192 1.11582 -0.00046 0.00059 -0.00639 -0.00579 1.11003 D193 -1.00883 0.00007 0.00017 -0.00657 -0.00639 -1.01522 D194 -3.09421 -0.00022 0.00033 -0.00629 -0.00595 -3.10016 D195 -0.99099 -0.00045 0.00039 -0.01137 -0.01097 -1.00196 D196 -3.11564 0.00008 -0.00003 -0.01155 -0.01158 -3.12722 D197 1.08217 -0.00022 0.00013 -0.01127 -0.01114 1.07104 D198 1.00884 -0.00015 -0.00012 -0.00121 -0.00133 1.00750 D199 -1.09204 -0.00009 -0.00017 0.00109 0.00092 -1.09112 D200 -3.12636 0.00007 -0.00030 -0.00058 -0.00088 -3.12724 D201 2.96446 0.00006 -0.00221 -0.04224 -0.04446 2.92000 D202 -0.21797 -0.00017 -0.00222 -0.05802 -0.06023 -0.27820 D203 -1.23951 0.00003 -0.00252 -0.04546 -0.04799 -1.28750 D204 1.86124 -0.00020 -0.00253 -0.06125 -0.06376 1.79748 D205 0.82071 0.00004 -0.00238 -0.04377 -0.04616 0.77455 D206 -2.36172 -0.00019 -0.00238 -0.05955 -0.06192 -2.42364 D207 2.96724 0.00005 -0.00032 0.00086 0.00053 2.96777 D208 0.90694 -0.00010 -0.00043 -0.00084 -0.00126 0.90567 D209 -1.13878 0.00012 -0.00034 -0.00143 -0.00178 -1.14056 D210 0.93635 0.00012 -0.00032 -0.00013 -0.00046 0.93589 D211 -1.12396 -0.00003 -0.00043 -0.00183 -0.00226 -1.12621 D212 3.11351 0.00018 -0.00034 -0.00242 -0.00277 3.11075 D213 -1.21403 0.00011 -0.00033 0.00125 0.00092 -1.21311 D214 3.00885 -0.00004 -0.00043 -0.00044 -0.00087 3.00798 D215 0.96313 0.00018 -0.00035 -0.00104 -0.00138 0.96175 D216 -0.96144 -0.00002 0.00030 0.00532 0.00563 -0.95582 D217 -3.06002 0.00001 0.00028 0.00406 0.00434 -3.05568 D218 1.11626 0.00003 0.00024 0.00307 0.00330 1.11956 D219 -2.95745 -0.00001 -0.00003 -0.00201 -0.00204 -2.95949 D220 -0.85578 0.00003 -0.00004 -0.00149 -0.00153 -0.85731 D221 1.18460 -0.00005 -0.00003 -0.00067 -0.00070 1.18390 D222 -0.98723 -0.00016 0.00010 -0.01099 -0.01089 -0.99812 D223 1.04190 -0.00018 0.00014 -0.01050 -0.01035 1.03155 D224 3.13111 -0.00026 -0.00001 -0.01040 -0.01040 3.12071 D225 1.07241 0.00002 0.00023 -0.00974 -0.00952 1.06290 D226 3.10155 0.00000 0.00027 -0.00925 -0.00898 3.09257 D227 -1.09243 -0.00008 0.00012 -0.00915 -0.00903 -1.10146 D228 3.12152 0.00005 0.00014 -0.01016 -0.01002 3.11150 D229 -1.13253 0.00003 0.00019 -0.00967 -0.00948 -1.14202 D230 0.95667 -0.00005 0.00003 -0.00956 -0.00953 0.94714 D231 -0.77864 -0.00006 0.00007 0.00370 0.00378 -0.77486 D232 1.37139 -0.00009 0.00009 0.00031 0.00040 1.37178 D233 -2.84328 0.00003 0.00007 0.00174 0.00181 -2.84147 D234 -1.01455 0.00006 -0.00013 0.01763 0.01750 -0.99705 D235 1.01843 0.00001 -0.00014 0.01322 0.01307 1.03149 D236 3.09803 -0.00009 -0.00029 0.01402 0.01372 3.11175 D237 -3.06610 0.00015 -0.00020 0.01805 0.01786 -3.04824 D238 -1.03313 0.00011 -0.00021 0.01364 0.01343 -1.01970 D239 1.04648 0.00000 -0.00036 0.01444 0.01408 1.06056 D240 1.14115 0.00000 -0.00004 0.01649 0.01646 1.15760 D241 -3.10906 -0.00005 -0.00004 0.01207 0.01202 -3.09704 D242 -1.02945 -0.00015 -0.00020 0.01287 0.01267 -1.01678 D243 -1.58096 0.00042 0.00104 0.03754 0.03856 -1.54240 D244 2.56156 0.00066 0.00079 0.03950 0.04030 2.60186 D245 0.50751 0.00038 0.00094 0.03731 0.03825 0.54576 D246 3.12629 -0.00016 -0.00031 -0.01347 -0.01381 3.11248 D247 0.02584 0.00007 -0.00028 0.00263 0.00239 0.02823 D248 1.06206 0.00001 0.00035 0.00447 0.00482 1.06688 D249 -3.13629 0.00001 0.00034 0.00438 0.00471 -3.13158 D250 -1.04724 0.00000 0.00037 0.00472 0.00509 -1.04215 Item Value Threshold Converged? Maximum Force 0.003438 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.628950 0.001800 NO RMS Displacement 0.091011 0.001200 NO Predicted change in Energy=-5.927188D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:37:21 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493017 0.245912 2.514616 2 6 0 -4.127190 -0.623574 0.379820 3 6 0 -5.516086 -0.003398 0.540946 4 6 0 -5.905970 -0.196944 2.032617 5 6 0 -4.742304 0.036485 2.966554 6 1 0 -6.253866 -0.524122 -0.076802 7 1 0 -6.680203 0.551843 2.258691 8 1 0 -4.970633 -0.013060 4.020208 9 1 0 -4.133092 -1.654595 0.748720 10 8 0 -3.218336 0.179367 1.169860 11 8 0 -3.506907 -0.469438 -0.851863 12 8 0 -5.527068 1.354601 0.146380 13 1 0 -4.693592 1.752788 0.448789 14 8 0 -6.364475 -1.520023 2.291473 15 1 0 -7.280701 -1.597022 1.977961 16 6 0 -2.210888 0.598793 3.228422 17 8 0 -2.112062 0.728527 4.551617 18 8 0 -1.199043 0.759033 2.559685 19 6 0 -3.196225 0.868330 5.488427 20 1 0 -3.946280 1.572278 5.122228 21 1 0 -3.645359 -0.104343 5.706656 22 1 0 -2.734027 1.262851 6.393283 23 6 0 -2.967777 -0.339719 -3.068119 24 6 0 -1.113949 -1.378139 -1.887378 25 6 0 -1.709123 -2.716178 -2.325512 26 6 0 -3.251860 -2.640289 -2.107442 27 6 0 -3.782248 -1.179689 -2.071594 28 1 0 -3.027836 -0.778831 -4.070171 29 1 0 -1.307884 -3.492007 -1.655499 30 1 0 -3.710429 -3.122987 -2.976666 31 1 0 -4.850410 -1.149133 -2.306430 32 1 0 -1.387283 -1.275449 -0.827656 33 8 0 -1.609450 -0.284369 -2.634664 34 8 0 0.274331 -1.245221 -1.848087 35 8 0 -1.424443 -3.027340 -3.672611 36 1 0 -0.501512 -3.353973 -3.690852 37 8 0 -3.690588 -3.361011 -0.959469 38 1 0 -2.960815 -3.424027 -0.325468 39 6 0 -3.558153 1.067599 -3.146530 40 8 0 -2.866291 1.998038 -2.464713 41 8 0 -4.585481 1.273564 -3.750542 42 6 0 1.945520 0.130781 -2.888355 43 6 0 2.727014 -0.926439 -0.840298 44 6 0 3.136742 -2.061767 -1.806714 45 6 0 2.103278 -2.299182 -2.957326 46 6 0 1.096050 -1.147207 -3.024359 47 1 0 2.845313 0.004328 -3.510382 48 1 0 3.194024 -2.977292 -1.196944 49 1 0 2.682458 -2.312543 -3.889479 50 1 0 0.490499 -1.151173 -3.930573 51 1 0 1.906553 -1.263259 -0.212761 52 8 0 2.316534 0.278325 -1.516351 53 8 0 3.822114 -0.540672 -0.051070 54 8 0 4.382500 -1.774971 -2.414608 55 1 0 5.007131 -1.596404 -1.687580 56 8 0 1.355153 -3.508060 -2.816202 57 1 0 1.948473 -4.261059 -2.969330 58 6 0 1.254109 1.427560 -3.333104 59 8 0 1.832846 2.599412 -2.978982 60 8 0 0.217130 1.432255 -3.950673 61 6 0 3.264080 2.727108 -2.812695 62 1 0 3.775435 2.459540 -3.743010 63 1 0 3.429163 3.785147 -2.609592 64 1 0 3.630160 2.112108 -1.991277 65 6 0 5.040361 -0.204409 1.942682 66 6 0 4.387373 2.101388 2.066357 67 6 0 2.972002 1.770554 1.566443 68 6 0 2.624820 0.328475 1.956032 69 6 0 3.681331 -0.628753 1.369832 70 1 0 5.015328 -0.329961 3.035527 71 1 0 2.962553 1.848553 0.477756 72 1 0 2.682901 0.234374 3.048607 73 1 0 3.460922 -1.661672 1.667264 74 1 0 4.736323 3.055345 1.656928 75 8 0 5.339944 1.156186 1.622669 76 8 0 4.287325 2.159317 3.477020 77 1 0 5.113518 2.526647 3.831184 78 8 0 2.010257 2.698298 2.046170 79 1 0 2.204192 2.835590 2.990755 80 8 0 1.301811 -0.012196 1.532805 81 1 0 0.674672 0.235823 2.236673 82 6 0 6.179273 -1.080909 1.408819 83 8 0 7.368438 -0.545745 1.687948 84 8 0 6.009616 -2.151311 0.861492 85 6 0 8.516744 -1.311021 1.261725 86 1 0 8.508894 -1.429798 0.175753 87 1 0 9.382418 -0.731658 1.579886 88 1 0 8.512139 -2.296162 1.733697 89 6 0 -3.446581 3.324319 -2.521743 90 1 0 -2.740769 3.971450 -2.000591 91 1 0 -3.561648 3.641586 -3.559385 92 1 0 -4.421262 3.321736 -2.028492 93 19 0 -0.522756 1.200239 -0.253581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735571 0.0380337 0.0316322 Leave Link 202 at Thu Oct 23 07:37:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9285.4085894412 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:37:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.84D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 821 830 832 837 838 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:37:24 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:37:24 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.013091 0.011135 0.012386 Rot= 0.999998 0.001337 0.000693 0.000898 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82499831334 Leave Link 401 at Thu Oct 23 07:37:44 2014, MaxMem= 1048576000 cpu: 156.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.98055851562 DIIS: error= 3.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.98055851562 IErMin= 1 ErrMin= 3.21D-03 ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-02 BMatP= 3.51D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.919 Goal= None Shift= 0.000 GapD= 0.919 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.67D-04 MaxDP=2.94D-02 OVMax= 4.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.67D-04 CP: 9.99D-01 E= -3496.04613715408 Delta-E= -0.065578638465 Rises=F Damp=F DIIS: error= 8.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04613715408 IErMin= 2 ErrMin= 8.57D-04 ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 3.51D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 Coeff-Com: -0.411D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.407D-01 0.104D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.19D-05 MaxDP=1.01D-02 DE=-6.56D-02 OVMax= 1.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.02D-05 CP: 9.99D-01 1.05D+00 E= -3496.04507080261 Delta-E= 0.001066351468 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04613715408 IErMin= 2 ErrMin= 8.57D-04 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.506D-01 0.683D+00 0.368D+00 Coeff-En: 0.000D+00 0.660D+00 0.340D+00 Coeff: -0.106D-01 0.664D+00 0.346D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=8.24D-03 DE= 1.07D-03 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 9.99D-01 1.07D+00 4.04D-01 E= -3496.04738010440 Delta-E= -0.002309301784 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04738010440 IErMin= 4 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-05 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: -0.212D-01 0.227D+00 0.185D+00 0.610D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.226D+00 0.184D+00 0.611D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.15D-03 DE=-2.31D-03 OVMax= 2.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 9.99D-01 1.08D+00 4.46D-01 6.63D-01 E= -3496.04743992469 Delta-E= -0.000059820295 Rises=F Damp=F DIIS: error= 8.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04743992469 IErMin= 5 ErrMin= 8.33D-05 ErrMax= 8.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 9.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-02 0.621D-01 0.728D-01 0.389D+00 0.483D+00 Coeff: -0.704D-02 0.621D-01 0.728D-01 0.389D+00 0.483D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=7.30D-04 DE=-5.98D-05 OVMax= 6.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 9.99D-01 1.08D+00 4.49D-01 7.65D-01 6.16D-01 E= -3496.04745760457 Delta-E= -0.000017679879 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04745760457 IErMin= 6 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-07 BMatP= 2.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-03 0.633D-03 0.113D-01 0.106D+00 0.214D+00 0.669D+00 Coeff: -0.768D-03 0.633D-03 0.113D-01 0.106D+00 0.214D+00 0.669D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.54D-04 DE=-1.77D-05 OVMax= 1.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 9.99D-01 1.08D+00 4.53D-01 7.81D-01 6.54D-01 CP: 7.31D-01 E= -3496.04745816882 Delta-E= -0.000000564251 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04745816882 IErMin= 7 ErrMin= 7.16D-06 ErrMax= 7.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 8.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.716D-02-0.148D-02 0.211D-01 0.771D-01 0.395D+00 Coeff-Com: 0.515D+00 Coeff: 0.337D-03-0.716D-02-0.148D-02 0.211D-01 0.771D-01 0.395D+00 Coeff: 0.515D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=6.18D-05 DE=-5.64D-07 OVMax= 9.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 9.99D-01 1.08D+00 4.53D-01 7.82D-01 6.62D-01 CP: 7.88D-01 5.75D-01 E= -3496.04745830658 Delta-E= -0.000000137754 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04745830658 IErMin= 8 ErrMin= 4.15D-06 ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.486D-02-0.234D-02 0.134D-02 0.255D-01 0.178D+00 Coeff-Com: 0.335D+00 0.467D+00 Coeff: 0.311D-03-0.486D-02-0.234D-02 0.134D-02 0.255D-01 0.178D+00 Coeff: 0.335D+00 0.467D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.71D-05 DE=-1.38D-07 OVMax= 3.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.99D-01 1.08D+00 4.53D-01 7.82D-01 6.66D-01 CP: 8.00D-01 6.35D-01 6.09D-01 E= -3496.04745833081 Delta-E= -0.000000024236 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04745833081 IErMin= 9 ErrMin= 8.68D-07 ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.147D-02-0.101D-02-0.247D-02 0.198D-02 0.346D-01 Coeff-Com: 0.102D+00 0.254D+00 0.613D+00 Coeff: 0.112D-03-0.147D-02-0.101D-02-0.247D-02 0.198D-02 0.346D-01 Coeff: 0.102D+00 0.254D+00 0.613D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=4.85D-06 DE=-2.42D-08 OVMax= 9.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 9.99D-01 1.08D+00 4.53D-01 7.82D-01 6.67D-01 CP: 8.03D-01 6.49D-01 6.70D-01 7.36D-01 E= -3496.04745833261 Delta-E= -0.000000001801 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04745833261 IErMin=10 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04-0.153D-03-0.226D-03-0.136D-02-0.194D-02-0.317D-02 Coeff-Com: 0.127D-01 0.773D-01 0.328D+00 0.589D+00 Coeff: 0.197D-04-0.153D-03-0.226D-03-0.136D-02-0.194D-02-0.317D-02 Coeff: 0.127D-01 0.773D-01 0.328D+00 0.589D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.99D-06 DE=-1.80D-09 OVMax= 3.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 9.99D-01 1.08D+00 4.53D-01 7.82D-01 6.67D-01 CP: 8.03D-01 6.52D-01 6.86D-01 7.94D-01 7.03D-01 E= -3496.04745833299 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04745833299 IErMin=11 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-11 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-05 0.836D-04-0.175D-04-0.513D-03-0.136D-02-0.575D-02 Coeff-Com: -0.406D-02 0.168D-01 0.125D+00 0.349D+00 0.521D+00 Coeff: -0.136D-05 0.836D-04-0.175D-04-0.513D-03-0.136D-02-0.575D-02 Coeff: -0.406D-02 0.168D-01 0.125D+00 0.349D+00 0.521D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=1.17D-06 DE=-3.77D-10 OVMax= 2.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.01D-09 CP: 9.99D-01 1.08D+00 4.53D-01 7.82D-01 6.67D-01 CP: 8.03D-01 6.52D-01 6.90D-01 8.07D-01 7.54D-01 CP: 6.26D-01 E= -3496.04745833269 Delta-E= 0.000000000302 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.04745833299 IErMin=12 ErrMin= 5.44D-08 ErrMax= 5.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 5.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-05 0.645D-04 0.124D-04-0.158D-03-0.584D-03-0.299D-02 Coeff-Com: -0.387D-02 0.676D-03 0.349D-01 0.135D+00 0.304D+00 0.532D+00 Coeff: -0.284D-05 0.645D-04 0.124D-04-0.158D-03-0.584D-03-0.299D-02 Coeff: -0.387D-02 0.676D-03 0.349D-01 0.135D+00 0.304D+00 0.532D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=4.54D-07 DE= 3.02D-10 OVMax= 7.49D-07 SCF Done: E(RB3LYP) = -3496.04745833 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0075 KE= 3.469986840869D+03 PE=-2.674245694311D+04 EE= 1.049101405447D+04 Leave Link 502 at Thu Oct 23 07:43:43 2014, MaxMem= 1048576000 cpu: 2864.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:43:44 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:43:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:45:14 2014, MaxMem= 1048576000 cpu: 720.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.91456753D-01 2.79205438D-01 3.29574362D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000720694 0.000920550 -0.002037418 2 6 -0.000630922 0.002395119 -0.000873627 3 6 0.001215427 -0.000204579 0.000356733 4 6 -0.000248310 0.000417599 -0.000812509 5 6 -0.000484234 0.000046195 0.001785732 6 1 0.000269365 -0.000175286 -0.000680356 7 1 -0.000317927 -0.000447386 0.000334790 8 1 -0.000065111 0.000755213 -0.000126982 9 1 0.000699829 0.000003611 0.000166482 10 8 0.000798101 -0.001966563 0.003030318 11 8 -0.000684718 -0.001884818 -0.002508432 12 8 -0.000289008 -0.000391134 0.001429932 13 1 -0.000136860 -0.000487807 -0.000697322 14 8 -0.000054898 -0.000211245 -0.000165564 15 1 0.000195633 0.000126021 -0.000015321 16 6 -0.003715114 -0.001149493 0.001916029 17 8 0.000523189 0.001803939 -0.001964900 18 8 0.002293489 -0.000807779 0.000145988 19 6 -0.000238582 -0.001152591 0.000303628 20 1 0.000149633 0.000267027 -0.000009184 21 1 -0.000025487 0.000014823 -0.000192802 22 1 0.000232025 -0.000185264 -0.000128650 23 6 0.001661092 0.000453690 0.000040013 24 6 -0.000553910 0.000514771 0.000232660 25 6 0.000584081 -0.000172318 0.000119205 26 6 -0.000325752 -0.000287837 -0.000140375 27 6 0.001046166 0.000856711 0.002328675 28 1 -0.000107788 -0.000188189 -0.000104272 29 1 0.000171741 -0.000111108 -0.000321987 30 1 0.000248962 0.000019534 -0.000520048 31 1 -0.000071395 -0.000183978 -0.000393529 32 1 -0.000712394 0.000480191 0.000634947 33 8 -0.000539706 -0.000321403 0.000745625 34 8 -0.000089203 0.000091034 0.000381087 35 8 0.000672531 -0.000711153 -0.000067924 36 1 -0.001395319 0.000494838 0.000833513 37 8 -0.000505598 0.001208672 0.000221158 38 1 0.000280224 -0.000486889 -0.000208480 39 6 -0.000974579 -0.002135571 -0.001711626 40 8 -0.000632243 0.001791925 -0.000070878 41 8 0.001005881 0.001049620 0.001210978 42 6 -0.000248673 0.000223043 0.000290706 43 6 0.000158184 0.000780564 -0.000085716 44 6 0.000125136 0.000466041 0.000512011 45 6 -0.000111965 -0.000787625 0.000676702 46 6 -0.000453100 0.000150117 0.000653084 47 1 0.000647220 0.000416525 0.000201254 48 1 0.000090862 -0.000190053 -0.000239715 49 1 0.000193998 -0.000182571 -0.000239442 50 1 0.000450615 0.000020167 -0.000501574 51 1 -0.000511548 -0.000032711 0.000118418 52 8 -0.000114747 0.000171305 -0.000340453 53 8 -0.000132985 -0.001632523 -0.001033631 54 8 0.000445044 0.000014061 -0.000098019 55 1 -0.000620464 0.000079303 -0.000236437 56 8 -0.000195196 0.000570399 -0.000559008 57 1 0.000116131 0.000348518 -0.000074015 58 6 0.000852913 -0.000307870 -0.001075026 59 8 -0.000596749 -0.000261558 -0.000240597 60 8 0.000694194 0.000584230 0.000420324 61 6 -0.000455854 -0.000562292 -0.000524773 62 1 -0.000284333 0.000143418 -0.000169594 63 1 0.000101057 -0.000085741 0.000443862 64 1 0.000051122 -0.000328066 0.000481494 65 6 0.000276656 0.000334064 -0.000527580 66 6 -0.000200264 -0.000425649 0.000065107 67 6 0.000522341 0.000778050 -0.000125540 68 6 -0.000747995 0.000111915 -0.000219310 69 6 -0.000978433 0.001010413 -0.000114200 70 1 0.000027263 -0.000187135 0.000031923 71 1 -0.000164282 0.000053331 -0.000156444 72 1 0.000174843 -0.000377012 -0.000071982 73 1 0.000169045 -0.000064516 -0.000182591 74 1 0.000061421 0.000036436 0.000095542 75 8 -0.000447092 0.000217171 0.000143621 76 8 0.000375938 0.000223341 0.000190564 77 1 -0.000120356 -0.000071444 0.000023487 78 8 0.000523575 0.000118552 0.000055327 79 1 -0.000147262 -0.000047558 -0.000265158 80 8 -0.000288981 -0.001853205 0.000668563 81 1 0.000431921 0.001438784 -0.000221110 82 6 -0.000218693 -0.000935629 0.001130785 83 8 0.000531677 0.000088770 -0.000476533 84 8 0.000093797 0.000697142 -0.000047995 85 6 -0.000156323 0.000053210 0.000034731 86 1 0.000038943 -0.000028329 -0.000012023 87 1 0.000012930 0.000011426 0.000003050 88 1 -0.000005060 -0.000017514 0.000001279 89 6 0.000704274 -0.001090605 -0.000173664 90 1 -0.000134464 0.000293520 0.000072117 91 1 -0.000167049 0.000099708 0.000035648 92 1 -0.000315541 0.000243163 -0.000040833 93 19 -0.000022693 -0.000355772 -0.000761939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715114 RMS 0.000733690 Leave Link 716 at Thu Oct 23 07:45:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005949233 RMS 0.000762164 Search for a local minimum. Step number 26 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76216D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -4.23D-04 DEPred=-5.93D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 1.4755D+00 1.7110D+00 Trust test= 7.13D-01 RLast= 5.70D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00210 0.00288 0.00319 0.00326 0.00363 Eigenvalues --- 0.00525 0.00559 0.00599 0.00779 0.00816 Eigenvalues --- 0.00958 0.00994 0.01017 0.01115 0.01220 Eigenvalues --- 0.01275 0.01367 0.01388 0.01464 0.01500 Eigenvalues --- 0.01514 0.01520 0.01545 0.01549 0.01552 Eigenvalues --- 0.01589 0.01593 0.01621 0.01645 0.01662 Eigenvalues --- 0.01681 0.01710 0.01764 0.01819 0.01924 Eigenvalues --- 0.02016 0.02102 0.02146 0.02232 0.02325 Eigenvalues --- 0.02473 0.02787 0.02903 0.03045 0.03152 Eigenvalues --- 0.03393 0.03513 0.03618 0.03785 0.04041 Eigenvalues --- 0.04165 0.04367 0.04480 0.04535 0.04565 Eigenvalues --- 0.04625 0.04642 0.04732 0.04829 0.04856 Eigenvalues --- 0.04880 0.04937 0.04981 0.05171 0.05203 Eigenvalues --- 0.05298 0.05427 0.05506 0.05520 0.05584 Eigenvalues --- 0.05627 0.05760 0.05868 0.06023 0.06270 Eigenvalues --- 0.06364 0.06447 0.06520 0.06587 0.06632 Eigenvalues --- 0.06840 0.06871 0.06975 0.07031 0.07153 Eigenvalues --- 0.07212 0.07331 0.07414 0.07838 0.07913 Eigenvalues --- 0.08014 0.08192 0.08299 0.08418 0.08785 Eigenvalues --- 0.09138 0.09493 0.09824 0.10157 0.10186 Eigenvalues --- 0.10189 0.10272 0.10336 0.10398 0.10662 Eigenvalues --- 0.10785 0.10807 0.10831 0.10852 0.11343 Eigenvalues --- 0.11810 0.11907 0.12426 0.13016 0.13855 Eigenvalues --- 0.14635 0.14883 0.15143 0.15540 0.15778 Eigenvalues --- 0.15862 0.15912 0.15957 0.15973 0.15984 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16018 0.16033 0.16070 0.16276 0.16284 Eigenvalues --- 0.16560 0.16937 0.17042 0.17368 0.17439 Eigenvalues --- 0.18249 0.18446 0.18775 0.18854 0.19091 Eigenvalues --- 0.19270 0.19678 0.19832 0.20206 0.20401 Eigenvalues --- 0.20813 0.21117 0.21990 0.23105 0.23429 Eigenvalues --- 0.23709 0.23882 0.24660 0.24695 0.24707 Eigenvalues --- 0.24929 0.24969 0.24988 0.24991 0.25003 Eigenvalues --- 0.25079 0.25267 0.25330 0.25586 0.25833 Eigenvalues --- 0.26147 0.26333 0.26364 0.26444 0.26700 Eigenvalues --- 0.26793 0.27168 0.27398 0.28362 0.28658 Eigenvalues --- 0.28851 0.29012 0.30465 0.30692 0.31115 Eigenvalues --- 0.31188 0.31462 0.31483 0.31508 0.31567 Eigenvalues --- 0.31584 0.31616 0.31676 0.31709 0.31765 Eigenvalues --- 0.31828 0.31880 0.31965 0.32019 0.32027 Eigenvalues --- 0.32082 0.32118 0.32547 0.33170 0.33467 Eigenvalues --- 0.33499 0.33677 0.34006 0.34112 0.34156 Eigenvalues --- 0.34182 0.34222 0.34239 0.34306 0.34380 Eigenvalues --- 0.34401 0.34465 0.36222 0.37745 0.39078 Eigenvalues --- 0.39476 0.40278 0.40472 0.40832 0.40957 Eigenvalues --- 0.41161 0.41995 0.42351 0.42407 0.43278 Eigenvalues --- 0.43492 0.43675 0.43818 0.44057 0.44102 Eigenvalues --- 0.44283 0.44401 0.44846 0.44974 0.45301 Eigenvalues --- 0.45530 0.45799 0.46249 0.46433 0.48290 Eigenvalues --- 0.49261 0.51044 0.52301 0.53004 0.54479 Eigenvalues --- 0.55624 0.56255 0.56538 0.56993 0.57543 Eigenvalues --- 0.57640 0.57827 0.58000 0.58218 0.58373 Eigenvalues --- 0.63734 0.70333 0.97446 0.97787 0.98427 Eigenvalues --- 1.01367 1.48620 7.75983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-4.87609644D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 5.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1557564164D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63054 -0.15421 0.36210 0.16157 Iteration 1 RMS(Cart)= 0.04615428 RMS(Int)= 0.00040089 Iteration 2 RMS(Cart)= 0.00112314 RMS(Int)= 0.00006868 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006868 ITry= 1 IFail=0 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54154 0.00069 0.00057 0.00157 0.00210 2.54364 R2 2.59674 -0.00054 -0.00350 0.00262 -0.00098 2.59576 R3 2.85211 -0.00092 0.00148 -0.00111 0.00037 2.85248 R4 2.89048 -0.00078 -0.00084 -0.00216 -0.00303 2.88745 R5 2.06934 0.00005 0.00033 0.00052 0.00086 2.07019 R6 2.73514 0.00052 -0.00400 0.00108 -0.00293 2.73221 R7 2.62227 0.00122 0.00504 -0.00595 -0.00091 2.62135 R8 2.93641 -0.00019 -0.00243 -0.00180 -0.00411 2.93230 R9 2.06758 0.00029 0.00028 0.00084 0.00112 2.06870 R10 2.67245 -0.00105 0.00017 -0.00200 -0.00183 2.67062 R11 2.85395 0.00009 0.00056 -0.00161 -0.00100 2.85296 R12 2.07975 -0.00001 -0.00107 0.00124 0.00017 2.07992 R13 2.69097 0.00001 0.00218 -0.00221 -0.00003 2.69094 R14 2.03948 -0.00015 0.00006 -0.00077 -0.00071 2.03877 R15 2.71754 -0.00177 -0.00124 -0.00394 -0.00519 2.71235 R16 1.83672 -0.00054 -0.00095 -0.00011 -0.00106 1.83566 R17 1.83575 -0.00019 -0.00007 -0.00064 -0.00071 1.83504 R18 2.51940 -0.00186 0.00024 -0.00320 -0.00297 2.51643 R19 2.31190 0.00171 -0.00230 0.00322 0.00092 2.31282 R20 2.72053 -0.00021 -0.00198 0.00193 -0.00004 2.72048 R21 2.06337 0.00007 0.00036 -0.00025 0.00010 2.06348 R22 2.06615 -0.00004 -0.00009 0.00007 -0.00001 2.06614 R23 2.05975 -0.00008 0.00015 -0.00040 -0.00025 2.05950 R24 2.90427 0.00111 0.00127 -0.00096 0.00031 2.90458 R25 2.07055 0.00018 0.00086 -0.00030 0.00056 2.07111 R26 2.69642 -0.00130 -0.00355 0.00262 -0.00091 2.69551 R27 2.88778 0.00047 0.00025 0.00147 0.00172 2.88950 R28 2.88859 0.00052 -0.00035 0.00394 0.00358 2.89217 R29 2.07721 0.00083 0.00031 0.00010 0.00040 2.07761 R30 2.67267 -0.00137 0.00486 -0.00407 0.00080 2.67347 R31 2.63651 -0.00015 -0.00238 0.00095 -0.00143 2.63508 R32 2.94782 -0.00077 0.00017 0.00168 0.00184 2.94966 R33 2.08026 -0.00006 -0.00064 0.00096 0.00032 2.08058 R34 2.66749 -0.00083 0.00028 -0.00193 -0.00165 2.66584 R35 2.93726 -0.00112 -0.00190 -0.00063 -0.00253 2.93473 R36 2.06909 0.00030 0.00029 0.00055 0.00084 2.06993 R37 2.69229 -0.00029 -0.00161 -0.00007 -0.00168 2.69061 R38 2.06755 0.00015 0.00017 0.00093 0.00110 2.06865 R39 2.71782 0.00191 0.00068 0.00077 0.00145 2.71927 R40 1.85041 -0.00149 -0.00176 -0.00005 -0.00182 1.84859 R41 1.83069 0.00011 0.00036 -0.00041 -0.00005 1.83064 R42 2.54185 0.00056 0.00302 -0.00076 0.00226 2.54411 R43 2.28544 -0.00128 -0.00121 -0.00032 -0.00153 2.28391 R44 2.73783 -0.00045 -0.00073 0.00042 -0.00031 2.73752 R45 2.91125 0.00015 0.00060 -0.00057 0.00002 2.91127 R46 2.08088 0.00037 0.00009 0.00077 0.00086 2.08174 R47 2.70027 -0.00123 -0.00048 0.00032 -0.00016 2.70012 R48 2.90151 -0.00072 -0.00164 0.00102 -0.00062 2.90089 R49 2.92194 0.00000 0.00034 0.00022 0.00054 2.92248 R50 2.05312 0.00046 0.00011 0.00142 0.00153 2.05465 R51 2.72343 -0.00088 0.00014 -0.00036 -0.00022 2.72321 R52 2.65299 -0.00098 -0.00185 -0.00087 -0.00272 2.65027 R53 2.95688 -0.00037 0.00090 -0.00067 0.00024 2.95711 R54 2.08152 0.00003 0.00023 -0.00014 0.00010 2.08161 R55 2.67495 0.00001 -0.00087 0.00144 0.00057 2.67551 R56 2.89446 -0.00045 0.00034 -0.00255 -0.00219 2.89226 R57 2.07400 0.00031 0.00064 0.00031 0.00095 2.07495 R58 2.69973 -0.00080 -0.00128 -0.00061 -0.00188 2.69784 R59 2.05966 0.00017 0.00038 0.00039 0.00077 2.06043 R60 2.70339 0.00000 -0.00108 0.00129 0.00020 2.70359 R61 1.84248 -0.00056 0.00020 -0.00136 -0.00115 1.84133 R62 1.83458 -0.00019 -0.00013 -0.00064 -0.00076 1.83382 R63 2.55887 -0.00145 -0.00085 -0.00314 -0.00398 2.55489 R64 2.28081 -0.00081 0.00017 -0.00042 -0.00026 2.28056 R65 6.73241 -0.00062 -0.09813 0.05704 -0.04109 6.69132 R66 2.73351 -0.00063 0.00016 -0.00103 -0.00087 2.73263 R67 2.06885 -0.00003 -0.00053 0.00043 -0.00010 2.06875 R68 2.05967 0.00002 0.00003 -0.00004 -0.00001 2.05966 R69 2.05882 0.00057 0.00046 0.00030 0.00076 2.05958 R70 2.90009 0.00052 -0.00061 0.00222 0.00161 2.90170 R71 2.07930 0.00005 -0.00004 0.00045 0.00041 2.07971 R72 2.70130 -0.00023 0.00055 -0.00056 -0.00002 2.70128 R73 2.89713 0.00007 0.00093 -0.00023 0.00070 2.89783 R74 2.90468 -0.00009 0.00035 0.00024 0.00059 2.90526 R75 2.06960 0.00001 0.00014 0.00019 0.00033 2.06994 R76 2.67091 -0.00064 0.00022 -0.00130 -0.00109 2.66982 R77 2.67470 0.00021 -0.00020 0.00019 0.00000 2.67470 R78 2.89807 0.00114 0.00059 0.00290 0.00349 2.90156 R79 2.06267 0.00016 0.00104 -0.00024 0.00080 2.06347 R80 2.68301 -0.00028 -0.00091 -0.00042 -0.00133 2.68169 R81 2.91296 0.00036 0.00075 -0.00154 -0.00079 2.91216 R82 2.07522 -0.00003 0.00005 0.00025 0.00031 2.07552 R83 2.70272 -0.00017 -0.00040 0.00046 0.00006 2.70278 R84 2.07351 -0.00002 0.00049 -0.00037 0.00012 2.07363 R85 1.83504 -0.00012 -0.00013 -0.00047 -0.00060 1.83444 R86 1.84062 -0.00029 -0.00027 -0.00055 -0.00082 1.83980 R87 1.84212 -0.00007 0.00033 -0.00024 0.00009 1.84221 R88 2.52009 0.00033 -0.00006 0.00038 0.00032 2.52041 R89 2.29437 -0.00061 0.00059 -0.00099 -0.00039 2.29398 R90 2.72928 -0.00011 -0.00021 0.00057 0.00035 2.72963 R91 2.06448 0.00001 -0.00003 0.00000 -0.00003 2.06446 R92 2.05822 0.00002 0.00001 -0.00006 -0.00005 2.05817 R93 2.06429 0.00002 0.00004 -0.00006 -0.00002 2.06426 R94 2.06019 0.00012 0.00029 0.00024 0.00053 2.06071 R95 2.06197 0.00001 0.00023 -0.00016 0.00007 2.06204 R96 2.06431 0.00026 0.00007 0.00038 0.00046 2.06477 A1 2.10248 0.00065 0.00838 -0.00080 0.00797 2.11045 A2 2.30040 -0.00125 -0.00891 0.00548 -0.00361 2.29679 A3 1.88005 0.00060 0.00063 -0.00460 -0.00416 1.87589 A4 1.91917 0.00068 -0.00450 0.00395 -0.00053 1.91864 A5 1.86267 0.00022 0.00872 0.00504 0.01409 1.87676 A6 2.04244 -0.00142 -0.00125 -0.00272 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-0.77680 D232 1.37178 -0.00006 -0.00104 -0.00433 -0.00537 1.36642 D233 -2.84147 -0.00004 -0.00144 -0.00182 -0.00326 -2.84473 D234 -0.99705 0.00005 -0.00349 0.00554 0.00205 -0.99500 D235 1.03149 -0.00008 -0.00276 0.00700 0.00424 1.03573 D236 3.11175 -0.00024 -0.00307 0.00566 0.00259 3.11434 D237 -3.04824 0.00021 -0.00291 0.00902 0.00611 -3.04213 D238 -1.01970 0.00007 -0.00218 0.01048 0.00830 -1.01140 D239 1.06056 -0.00009 -0.00249 0.00914 0.00665 1.06721 D240 1.15760 0.00034 -0.00249 0.01379 0.01130 1.16890 D241 -3.09704 0.00021 -0.00177 0.01525 0.01348 -3.08356 D242 -1.01678 0.00005 -0.00208 0.01391 0.01183 -1.00495 D243 -1.54240 0.00076 -0.01847 0.03627 0.01780 -1.52459 D244 2.60186 0.00083 -0.01896 0.03175 0.01278 2.61464 D245 0.54576 0.00076 -0.01845 0.03684 0.01839 0.56415 D246 3.11248 0.00015 0.00606 0.00781 0.01389 3.12637 D247 0.02823 -0.00025 0.00086 -0.01927 -0.01843 0.00980 D248 1.06688 0.00000 -0.00319 0.00273 -0.00046 1.06642 D249 -3.13158 0.00001 -0.00317 0.00270 -0.00047 -3.13204 D250 -1.04215 -0.00001 -0.00352 0.00282 -0.00070 -1.04285 Item Value Threshold Converged? Maximum Force 0.005949 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.348410 0.001800 NO RMS Displacement 0.045963 0.001200 NO Predicted change in Energy=-6.026143D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:45:15 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.491931 0.172680 2.555654 2 6 0 -4.116401 -0.651257 0.394456 3 6 0 -5.497438 -0.020235 0.565493 4 6 0 -5.903141 -0.246071 2.046100 5 6 0 -4.751232 -0.012265 2.993567 6 1 0 -6.232291 -0.519703 -0.073967 7 1 0 -6.691596 0.486476 2.276615 8 1 0 -4.993580 -0.049864 4.044193 9 1 0 -4.139054 -1.695013 0.726390 10 8 0 -3.191477 0.095387 1.217529 11 8 0 -3.491969 -0.467000 -0.830431 12 8 0 -5.493541 1.346802 0.207131 13 1 0 -4.652368 1.725156 0.511881 14 8 0 -6.344334 -1.580695 2.273821 15 1 0 -7.256060 -1.663882 1.950096 16 6 0 -2.212196 0.491170 3.290048 17 8 0 -2.133194 0.659577 4.608629 18 8 0 -1.174159 0.574662 2.647074 19 6 0 -3.227088 0.841194 5.526731 20 1 0 -3.946881 1.568482 5.145556 21 1 0 -3.710629 -0.115341 5.742722 22 1 0 -2.763764 1.224822 6.435526 23 6 0 -2.960443 -0.299573 -3.054703 24 6 0 -1.113080 -1.352482 -1.879197 25 6 0 -1.712174 -2.691412 -2.315880 26 6 0 -3.259196 -2.606333 -2.126466 27 6 0 -3.777481 -1.143728 -2.063577 28 1 0 -3.024092 -0.739741 -4.056394 29 1 0 -1.325345 -3.464981 -1.634594 30 1 0 -3.703396 -3.062167 -3.017931 31 1 0 -4.846718 -1.102934 -2.294649 32 1 0 -1.384471 -1.245666 -0.819162 33 8 0 -1.601388 -0.253286 -2.624057 34 8 0 0.274928 -1.223302 -1.845027 35 8 0 -1.408130 -3.019592 -3.653764 36 1 0 -0.488649 -3.353472 -3.649273 37 8 0 -3.730691 -3.350485 -1.007912 38 1 0 -3.013950 -3.439781 -0.362347 39 6 0 -3.545236 1.110407 -3.144046 40 8 0 -2.837463 2.052023 -2.492207 41 8 0 -4.580146 1.319488 -3.732214 42 6 0 1.961795 0.117130 -2.905414 43 6 0 2.715448 -0.918372 -0.837197 44 6 0 3.117517 -2.071186 -1.786435 45 6 0 2.086080 -2.314748 -2.937752 46 6 0 1.095557 -1.151233 -3.024868 47 1 0 2.866425 -0.028906 -3.516853 48 1 0 3.165851 -2.979024 -1.164430 49 1 0 2.668374 -2.350331 -3.867972 50 1 0 0.492432 -1.161289 -3.933142 51 1 0 1.887078 -1.236563 -0.208927 52 8 0 2.324186 0.281342 -1.533084 53 8 0 3.811096 -0.538300 -0.048524 54 8 0 4.367521 -1.803089 -2.394846 55 1 0 4.989066 -1.615092 -1.668368 56 8 0 1.318279 -3.508302 -2.782643 57 1 0 1.901095 -4.271057 -2.924885 58 6 0 1.290484 1.413479 -3.380076 59 8 0 1.880415 2.582240 -3.042654 60 8 0 0.253310 1.421780 -3.997014 61 6 0 3.312579 2.690601 -2.874680 62 1 0 3.819890 2.408438 -3.802832 63 1 0 3.492412 3.747450 -2.678053 64 1 0 3.667547 2.076066 -2.047524 65 6 0 5.022332 -0.185896 1.948152 66 6 0 4.383497 2.124780 2.045099 67 6 0 2.967514 1.798480 1.542988 68 6 0 2.611338 0.361022 1.948490 69 6 0 3.662595 -0.607588 1.372741 70 1 0 4.990668 -0.299848 3.042314 71 1 0 2.960492 1.865682 0.453140 72 1 0 2.674492 0.278431 3.041876 73 1 0 3.435237 -1.636589 1.678634 74 1 0 4.740581 3.072503 1.627806 75 8 0 5.331191 1.169402 1.614798 76 8 0 4.280620 2.197637 3.454864 77 1 0 5.108518 2.561710 3.807537 78 8 0 2.012568 2.737835 2.011494 79 1 0 2.204740 2.880098 2.955256 80 8 0 1.284773 0.017058 1.539187 81 1 0 0.665030 0.290697 2.240172 82 6 0 6.159331 -1.075681 1.431404 83 8 0 7.351074 -0.534077 1.686917 84 8 0 5.985457 -2.146297 0.886283 85 6 0 8.495543 -1.303640 1.257467 86 1 0 8.473790 -1.439421 0.173694 87 1 0 9.363294 -0.716808 1.555552 88 1 0 8.499261 -2.281141 1.745045 89 6 0 -3.418594 3.376959 -2.565487 90 1 0 -2.707472 4.033987 -2.063718 91 1 0 -3.547173 3.676012 -3.606984 92 1 0 -4.387990 3.384553 -2.061456 93 19 0 -0.481806 1.248988 -0.319053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0729461 0.0380831 0.0316812 Leave Link 202 at Thu Oct 23 07:45:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9278.6291343128 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:45:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.84D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 833 836 837 838 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:45:18 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:45:18 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.005536 -0.002598 0.000938 Rot= 1.000000 -0.000933 -0.000163 -0.000288 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82312688406 Leave Link 401 at Thu Oct 23 07:45:38 2014, MaxMem= 1048576000 cpu: 157.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03569277028 DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03569277028 IErMin= 1 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-03 BMatP= 6.57D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.917 Goal= None Shift= 0.000 GapD= 0.917 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.77D-04 MaxDP=1.65D-02 OVMax= 1.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-04 CP: 1.00D+00 E= -3496.04748555344 Delta-E= -0.011792783167 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04748555344 IErMin= 2 ErrMin= 4.73D-04 ErrMax= 4.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 6.57D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: -0.475D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.473D-02 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.49D-05 MaxDP=8.97D-03 DE=-1.18D-02 OVMax= 1.01D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.49D-05 CP: 1.00D+00 1.00D+00 E= -3496.04695973059 Delta-E= 0.000525822850 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04748555344 IErMin= 2 ErrMin= 4.73D-04 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 3.18D-04 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: -0.469D-01 0.690D+00 0.357D+00 Coeff-En: 0.000D+00 0.709D+00 0.291D+00 Coeff: -0.109D-01 0.705D+00 0.306D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=6.26D-03 DE= 5.26D-04 OVMax= 6.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.04D+00 4.76D-01 E= -3496.04781247380 Delta-E= -0.000852743206 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04781247380 IErMin= 4 ErrMin= 5.63D-05 ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 3.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.274D+00 0.118D+00 0.631D+00 Coeff: -0.236D-01 0.274D+00 0.118D+00 0.631D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=5.55D-04 DE=-8.53D-04 OVMax= 5.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-06 CP: 1.00D+00 1.05D+00 4.30D-01 6.70D-01 E= -3496.04782185589 Delta-E= -0.000009382091 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04782185589 IErMin= 5 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-02 0.677D-01 0.203D-01 0.373D+00 0.546D+00 Coeff: -0.721D-02 0.677D-01 0.203D-01 0.373D+00 0.546D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=2.54D-04 DE=-9.38D-06 OVMax= 3.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.05D+00 4.32D-01 7.71D-01 6.89D-01 E= -3496.04782494043 Delta-E= -0.000003084544 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04782494043 IErMin= 6 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.671D-02-0.129D-02 0.126D+00 0.273D+00 0.597D+00 Coeff: -0.130D-02 0.671D-02-0.129D-02 0.126D+00 0.273D+00 0.597D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=7.37D-05 DE=-3.08D-06 OVMax= 6.85D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 1.00D+00 1.05D+00 4.36D-01 7.87D-01 7.34D-01 CP: 6.79D-01 E= -3496.04782513574 Delta-E= -0.000000195309 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04782513574 IErMin= 7 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-04-0.458D-02-0.309D-02 0.268D-01 0.891D-01 0.330D+00 Coeff-Com: 0.562D+00 Coeff: 0.950D-04-0.458D-02-0.309D-02 0.268D-01 0.891D-01 0.330D+00 Coeff: 0.562D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=4.24D-05 DE=-1.95D-07 OVMax= 5.24D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.05D+00 4.36D-01 7.88D-01 7.43D-01 CP: 7.37D-01 6.51D-01 E= -3496.04782516073 Delta-E= -0.000000024986 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04782516073 IErMin= 8 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.428D-02-0.201D-02 0.109D-02 0.233D-01 0.143D+00 Coeff-Com: 0.380D+00 0.458D+00 Coeff: 0.251D-03-0.428D-02-0.201D-02 0.109D-02 0.233D-01 0.143D+00 Coeff: 0.380D+00 0.458D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.06D-05 DE=-2.50D-08 OVMax= 2.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.05D+00 4.36D-01 7.88D-01 7.46D-01 CP: 7.49D-01 7.17D-01 6.02D-01 E= -3496.04782516845 Delta-E= -0.000000007723 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04782516845 IErMin= 9 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.165D-02-0.651D-03-0.282D-02 0.504D-03 0.324D-01 Coeff-Com: 0.127D+00 0.246D+00 0.599D+00 Coeff: 0.118D-03-0.165D-02-0.651D-03-0.282D-02 0.504D-03 0.324D-01 Coeff: 0.127D+00 0.246D+00 0.599D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=3.35D-06 DE=-7.72D-09 OVMax= 4.66D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.05D+00 4.36D-01 7.88D-01 7.46D-01 CP: 7.53D-01 7.33D-01 6.51D-01 7.72D-01 E= -3496.04782516913 Delta-E= -0.000000000682 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04782516913 IErMin=10 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 6.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.179D-03-0.280D-04-0.145D-02-0.299D-02-0.394D-02 Coeff-Com: 0.101D-01 0.582D-01 0.297D+00 0.643D+00 Coeff: 0.211D-04-0.179D-03-0.280D-04-0.145D-02-0.299D-02-0.394D-02 Coeff: 0.101D-01 0.582D-01 0.297D+00 0.643D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.55D-07 DE=-6.82D-10 OVMax= 1.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.77D-09 CP: 1.00D+00 1.05D+00 4.36D-01 7.88D-01 7.47D-01 CP: 7.53D-01 7.37D-01 6.70D-01 8.38D-01 7.86D-01 E= -3496.04782516889 Delta-E= 0.000000000242 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04782516913 IErMin=11 ErrMin= 8.35D-08 ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 6.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-06 0.656D-04 0.509D-04-0.569D-03-0.180D-02-0.552D-02 Coeff-Com: -0.650D-02 0.102D-01 0.117D+00 0.376D+00 0.511D+00 Coeff: 0.509D-06 0.656D-04 0.509D-04-0.569D-03-0.180D-02-0.552D-02 Coeff: -0.650D-02 0.102D-01 0.117D+00 0.376D+00 0.511D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=4.22D-07 DE= 2.42D-10 OVMax= 7.76D-07 SCF Done: E(RB3LYP) = -3496.04782517 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0075 KE= 3.470012418845D+03 PE=-2.672884645286D+04 EE= 1.048415707454D+04 Leave Link 502 at Thu Oct 23 07:51:04 2014, MaxMem= 1048576000 cpu: 2605.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:51:05 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:51:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:52:36 2014, MaxMem= 1048576000 cpu: 724.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.19196455D-01 4.02895649D-01 3.14897211D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257192 0.000434048 -0.001895848 2 6 0.000033651 -0.000410491 0.001603151 3 6 0.000810660 -0.000554987 0.000024237 4 6 -0.000169235 0.000972119 -0.000746881 5 6 0.000711876 -0.000040192 0.000842267 6 1 0.000246103 0.000007210 -0.000418197 7 1 -0.000089135 -0.000571519 0.000291434 8 1 0.000223332 0.000832421 0.000250339 9 1 -0.000089669 0.000373175 -0.000307447 10 8 -0.000500212 0.000099641 0.002075627 11 8 -0.000314387 0.001026328 -0.003210893 12 8 -0.000245961 0.000293690 0.000883248 13 1 0.000038575 -0.000010884 -0.000461340 14 8 0.000080455 -0.000358039 0.000066298 15 1 -0.000203791 0.000014276 -0.000090108 16 6 0.000570552 -0.002423793 0.000846894 17 8 -0.000818048 0.001919842 0.000251142 18 8 -0.001492344 0.001239037 -0.000935589 19 6 0.000246679 -0.001175894 -0.000075058 20 1 -0.000149243 0.000097174 -0.000143021 21 1 -0.000102578 0.000211707 0.000031410 22 1 -0.000038627 -0.000120872 0.000073147 23 6 0.000970569 0.000532839 -0.000429298 24 6 -0.000231241 -0.000359638 0.001495647 25 6 -0.000360855 0.000286893 -0.000064928 26 6 -0.000288177 -0.000493047 -0.000673167 27 6 0.000762246 -0.000179685 0.001501252 28 1 -0.000020024 -0.000186044 -0.000238348 29 1 0.000182896 0.000411915 0.000142443 30 1 0.000380810 0.000108991 -0.000358379 31 1 0.000210618 -0.000057745 -0.000326744 32 1 -0.000340740 0.000126580 0.000017451 33 8 -0.001643084 0.000646763 0.000035137 34 8 0.000078856 0.000175349 -0.000371028 35 8 -0.000394711 0.000034453 -0.000457055 36 1 -0.000271341 0.000072220 0.000366190 37 8 -0.000235921 0.000749860 0.000500772 38 1 0.000137301 -0.000672056 -0.000090081 39 6 -0.000230120 -0.000945310 -0.000219521 40 8 -0.000027185 0.000572766 0.000793242 41 8 -0.000050391 -0.000553620 0.000230160 42 6 0.000022266 -0.000037337 -0.000465316 43 6 -0.000053241 -0.000405387 0.000378831 44 6 -0.000082951 -0.000006730 0.000175720 45 6 0.000334317 0.000274045 -0.000012658 46 6 -0.000033604 0.000182138 0.000453351 47 1 0.000196785 -0.000053780 0.000301439 48 1 0.000025689 -0.000107637 -0.000171840 49 1 0.000097344 -0.000289802 0.000101924 50 1 0.000208766 0.000112331 0.000118109 51 1 -0.000048583 0.000157542 -0.000261279 52 8 -0.000337190 0.001163756 -0.000184893 53 8 0.000172382 -0.000604442 -0.000794904 54 8 -0.000093561 -0.000027978 -0.000279179 55 1 -0.000069878 0.000128338 0.000192031 56 8 0.000707345 -0.000335474 -0.000209554 57 1 0.000105390 -0.000313982 -0.000017946 58 6 -0.000369398 -0.000658107 0.000315447 59 8 0.000212128 0.000697696 -0.000117284 60 8 0.000076305 -0.000074194 -0.000195733 61 6 -0.000097989 -0.000386007 -0.000186894 62 1 -0.000099583 0.000265405 -0.000081776 63 1 0.000229550 -0.000100642 0.000343198 64 1 0.000083584 -0.000149394 0.000278092 65 6 0.000454081 -0.000355427 0.000472375 66 6 0.000160050 -0.000207038 -0.000072154 67 6 0.000609911 -0.000427201 -0.000020986 68 6 -0.001046236 -0.000151636 -0.000480896 69 6 -0.000088348 0.000379862 0.000370318 70 1 -0.000230484 0.000036762 -0.000026782 71 1 0.000074630 0.000063259 0.000052112 72 1 0.000196206 -0.000228154 -0.000077493 73 1 0.000071525 0.000088839 0.000064948 74 1 -0.000019590 -0.000040038 0.000045021 75 8 -0.000098843 -0.000102654 -0.000083418 76 8 -0.000312140 0.000141980 0.000032536 77 1 0.000122623 0.000068232 0.000050152 78 8 -0.000426456 0.000221094 -0.000141077 79 1 -0.000082489 0.000135923 0.000217048 80 8 0.001982430 0.000338566 -0.000329471 81 1 -0.000538458 -0.000487184 -0.000093381 82 6 -0.000171065 0.001242715 -0.002830291 83 8 0.000276495 -0.000456490 0.000758146 84 8 0.000016639 -0.000372260 0.001270636 85 6 -0.000352418 0.000176443 0.000168205 86 1 0.000004675 -0.000021729 -0.000018818 87 1 0.000090923 -0.000069555 -0.000007232 88 1 0.000072819 -0.000026038 -0.000032231 89 6 0.000647934 -0.000393281 0.000111415 90 1 -0.000156968 0.000088896 -0.000064429 91 1 0.000019517 0.000048222 0.000045666 92 1 -0.000088260 0.000116143 -0.000032312 93 19 -0.000009929 -0.001364091 0.000164952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210893 RMS 0.000576959 Leave Link 716 at Thu Oct 23 07:52:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004321806 RMS 0.000827774 Search for a local minimum. Step number 27 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82777D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -3.67D-04 DEPred=-6.03D-04 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.4814D+00 8.6618D-01 Trust test= 6.09D-01 RLast= 2.89D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 ITU= 0 0 -1 0 0 1 0 Eigenvalues --- 0.00132 0.00279 0.00314 0.00327 0.00344 Eigenvalues --- 0.00433 0.00528 0.00562 0.00649 0.00832 Eigenvalues --- 0.00966 0.00991 0.01051 0.01129 0.01255 Eigenvalues --- 0.01277 0.01367 0.01402 0.01465 0.01500 Eigenvalues --- 0.01512 0.01517 0.01532 0.01548 0.01562 Eigenvalues --- 0.01589 0.01597 0.01632 0.01650 0.01662 Eigenvalues --- 0.01680 0.01711 0.01754 0.01861 0.01918 Eigenvalues --- 0.02071 0.02100 0.02185 0.02233 0.02345 Eigenvalues --- 0.02463 0.02788 0.02930 0.03048 0.03200 Eigenvalues --- 0.03394 0.03548 0.03625 0.03782 0.04091 Eigenvalues --- 0.04258 0.04483 0.04513 0.04549 0.04608 Eigenvalues --- 0.04622 0.04676 0.04724 0.04827 0.04866 Eigenvalues --- 0.04932 0.04969 0.05094 0.05170 0.05219 Eigenvalues --- 0.05354 0.05476 0.05507 0.05519 0.05618 Eigenvalues --- 0.05641 0.05859 0.05888 0.06014 0.06289 Eigenvalues --- 0.06361 0.06477 0.06544 0.06597 0.06656 Eigenvalues --- 0.06823 0.06881 0.06952 0.07029 0.07133 Eigenvalues --- 0.07213 0.07318 0.07412 0.07876 0.07938 Eigenvalues --- 0.08037 0.08200 0.08318 0.08447 0.08785 Eigenvalues --- 0.09150 0.09531 0.09834 0.10163 0.10189 Eigenvalues --- 0.10202 0.10275 0.10339 0.10388 0.10760 Eigenvalues --- 0.10791 0.10797 0.10848 0.10878 0.11343 Eigenvalues --- 0.11810 0.11906 0.12435 0.13074 0.14043 Eigenvalues --- 0.14713 0.14887 0.15081 0.15557 0.15774 Eigenvalues --- 0.15879 0.15911 0.15952 0.15968 0.15989 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16032 0.16039 0.16096 0.16270 0.16325 Eigenvalues --- 0.16574 0.16917 0.17085 0.17411 0.17760 Eigenvalues --- 0.18286 0.18452 0.18821 0.19077 0.19188 Eigenvalues --- 0.19570 0.19856 0.19974 0.20222 0.20415 Eigenvalues --- 0.20863 0.21115 0.22047 0.23095 0.23422 Eigenvalues --- 0.23745 0.24196 0.24678 0.24708 0.24872 Eigenvalues --- 0.24911 0.24963 0.24990 0.24994 0.25006 Eigenvalues --- 0.25199 0.25298 0.25576 0.25753 0.25882 Eigenvalues --- 0.26145 0.26305 0.26386 0.26551 0.26699 Eigenvalues --- 0.26810 0.27218 0.27561 0.28545 0.28649 Eigenvalues --- 0.28905 0.29169 0.30599 0.31090 0.31122 Eigenvalues --- 0.31240 0.31474 0.31483 0.31545 0.31567 Eigenvalues --- 0.31609 0.31676 0.31704 0.31736 0.31767 Eigenvalues --- 0.31838 0.31954 0.32000 0.32023 0.32071 Eigenvalues --- 0.32118 0.32293 0.32816 0.33171 0.33475 Eigenvalues --- 0.33674 0.33741 0.33983 0.34111 0.34156 Eigenvalues --- 0.34182 0.34224 0.34239 0.34316 0.34380 Eigenvalues --- 0.34395 0.34465 0.36253 0.37816 0.39465 Eigenvalues --- 0.39867 0.40287 0.40488 0.40595 0.40914 Eigenvalues --- 0.41221 0.42093 0.42328 0.42413 0.43330 Eigenvalues --- 0.43473 0.43734 0.44028 0.44087 0.44184 Eigenvalues --- 0.44269 0.44454 0.44948 0.45015 0.45344 Eigenvalues --- 0.45525 0.45814 0.46360 0.47391 0.48447 Eigenvalues --- 0.50007 0.50883 0.52851 0.53463 0.55156 Eigenvalues --- 0.55593 0.56480 0.56921 0.57157 0.57589 Eigenvalues --- 0.57639 0.57845 0.58029 0.58220 0.58931 Eigenvalues --- 0.63892 0.92125 0.97395 0.98214 0.99043 Eigenvalues --- 1.01448 1.49312 7.75603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.39300503D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1947139935D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.73422 0.57534 -1.04567 0.48820 0.24791 Iteration 1 RMS(Cart)= 0.09370800 RMS(Int)= 0.00276098 Iteration 2 RMS(Cart)= 0.00498036 RMS(Int)= 0.00007662 Iteration 3 RMS(Cart)= 0.00001585 RMS(Int)= 0.00007633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007633 ITry= 1 IFail=0 DXMaxC= 4.75D-01 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54364 -0.00109 -0.00005 0.00171 0.00160 2.54523 R2 2.59576 -0.00099 -0.00099 0.00233 0.00124 2.59700 R3 2.85248 -0.00155 -0.00134 -0.00252 -0.00386 2.84862 R4 2.88745 -0.00038 -0.00143 -0.00389 -0.00534 2.88211 R5 2.07019 -0.00045 -0.00022 -0.00026 -0.00048 2.06971 R6 2.73221 0.00072 -0.00192 0.00372 0.00180 2.73401 R7 2.62135 0.00211 -0.00059 -0.00410 -0.00469 2.61667 R8 2.93230 0.00014 -0.00056 -0.00257 -0.00300 2.92930 R9 2.06870 0.00008 -0.00002 0.00125 0.00124 2.06993 R10 2.67062 0.00016 -0.00006 -0.00252 -0.00259 2.66804 R11 2.85296 -0.00003 0.00019 -0.00151 -0.00128 2.85168 R12 2.07992 -0.00026 -0.00009 0.00106 0.00096 2.08089 R13 2.69094 0.00036 0.00035 -0.00244 -0.00209 2.68885 R14 2.03877 0.00016 0.00076 -0.00161 -0.00086 2.03791 R15 2.71235 -0.00024 -0.00036 -0.00568 -0.00604 2.70631 R16 1.83566 -0.00012 -0.00012 -0.00006 -0.00018 1.83548 R17 1.83504 0.00022 -0.00005 -0.00046 -0.00051 1.83453 R18 2.51643 0.00020 -0.00134 -0.00277 -0.00411 2.51232 R19 2.31282 -0.00069 -0.00007 0.00458 0.00451 2.31733 R20 2.72048 -0.00016 -0.00041 0.00284 0.00242 2.72291 R21 2.06348 0.00021 0.00067 -0.00076 -0.00009 2.06338 R22 2.06614 -0.00013 0.00006 -0.00012 -0.00006 2.06608 R23 2.05950 0.00000 -0.00004 -0.00053 -0.00056 2.05893 R24 2.90458 -0.00071 0.00025 -0.00325 -0.00301 2.90156 R25 2.07111 0.00029 -0.00013 0.00017 0.00004 2.07116 R26 2.69551 -0.00033 -0.00041 0.00204 0.00162 2.69713 R27 2.88950 -0.00108 -0.00004 -0.00058 -0.00061 2.88888 R28 2.89217 -0.00072 -0.00033 0.00450 0.00416 2.89633 R29 2.07761 0.00011 -0.00054 0.00120 0.00066 2.07828 R30 2.67347 0.00146 0.00024 -0.00475 -0.00452 2.66895 R31 2.63508 0.00182 -0.00070 0.00401 0.00330 2.63839 R32 2.94966 -0.00055 0.00041 -0.00052 -0.00009 2.94958 R33 2.08058 -0.00014 0.00005 0.00099 0.00104 2.08163 R34 2.66584 -0.00008 -0.00013 -0.00290 -0.00303 2.66281 R35 2.93473 0.00023 0.00127 -0.00256 -0.00126 2.93347 R36 2.06993 0.00009 -0.00007 0.00090 0.00084 2.07076 R37 2.69061 0.00031 -0.00021 0.00033 0.00012 2.69073 R38 2.06865 -0.00014 0.00001 0.00086 0.00087 2.06951 R39 2.71927 0.00171 -0.00026 0.00359 0.00332 2.72259 R40 1.84859 -0.00028 -0.00023 -0.00028 -0.00051 1.84809 R41 1.83064 0.00010 -0.00005 -0.00034 -0.00040 1.83025 R42 2.54411 0.00092 -0.00022 0.00050 0.00028 2.54438 R43 2.28391 -0.00016 -0.00006 -0.00046 -0.00052 2.28339 R44 2.73752 -0.00030 -0.00049 0.00046 -0.00003 2.73749 R45 2.91127 -0.00082 -0.00005 0.00007 0.00003 2.91130 R46 2.08174 0.00000 0.00003 0.00103 0.00106 2.08280 R47 2.70012 -0.00079 -0.00008 -0.00078 -0.00085 2.69926 R48 2.90089 -0.00166 -0.00001 0.00071 0.00070 2.90159 R49 2.92248 -0.00063 -0.00034 -0.00054 -0.00089 2.92159 R50 2.05465 -0.00016 -0.00037 0.00151 0.00113 2.05579 R51 2.72321 0.00031 0.00002 0.00002 0.00003 2.72324 R52 2.65027 -0.00029 0.00025 -0.00119 -0.00094 2.64933 R53 2.95711 -0.00056 0.00029 -0.00249 -0.00219 2.95493 R54 2.08161 -0.00001 -0.00003 -0.00021 -0.00024 2.08138 R55 2.67551 -0.00009 0.00020 0.00181 0.00201 2.67753 R56 2.89226 0.00147 -0.00122 -0.00011 -0.00132 2.89094 R57 2.07495 -0.00002 0.00007 0.00029 0.00036 2.07531 R58 2.69784 0.00008 -0.00045 -0.00056 -0.00101 2.69683 R59 2.06043 -0.00021 0.00001 -0.00003 -0.00002 2.06040 R60 2.70359 -0.00078 0.00024 0.00213 0.00238 2.70597 R61 1.84133 0.00012 0.00005 -0.00156 -0.00151 1.83981 R62 1.83382 0.00031 -0.00014 -0.00031 -0.00045 1.83337 R63 2.55489 0.00049 -0.00022 -0.00327 -0.00349 2.55140 R64 2.28056 0.00003 -0.00005 -0.00044 -0.00049 2.28007 R65 6.69132 0.00021 0.00190 0.08083 0.08273 6.77405 R66 2.73263 0.00013 -0.00004 -0.00083 -0.00087 2.73176 R67 2.06875 -0.00005 -0.00002 0.00044 0.00042 2.06917 R68 2.05966 0.00000 0.00001 -0.00005 -0.00004 2.05962 R69 2.05958 0.00032 0.00000 0.00094 0.00094 2.06052 R70 2.90170 -0.00004 -0.00041 0.00296 0.00254 2.90425 R71 2.07971 -0.00002 0.00002 0.00041 0.00043 2.08014 R72 2.70128 -0.00003 0.00039 -0.00110 -0.00069 2.70059 R73 2.89783 -0.00009 0.00025 -0.00102 -0.00077 2.89705 R74 2.90526 -0.00002 0.00001 -0.00030 -0.00027 2.90499 R75 2.06994 -0.00006 0.00004 0.00004 0.00008 2.07001 R76 2.66982 0.00025 0.00029 -0.00167 -0.00135 2.66847 R77 2.67470 0.00011 0.00003 0.00052 0.00055 2.67525 R78 2.90156 -0.00011 -0.00108 0.00453 0.00343 2.90499 R79 2.06347 -0.00005 0.00034 -0.00087 -0.00053 2.06293 R80 2.68169 0.00061 -0.00016 0.00020 0.00004 2.68172 R81 2.91216 -0.00140 -0.00008 -0.00208 -0.00217 2.90999 R82 2.07552 -0.00005 0.00006 0.00003 0.00009 2.07561 R83 2.70278 -0.00118 -0.00086 0.00023 -0.00063 2.70215 R84 2.07363 -0.00008 0.00017 -0.00079 -0.00062 2.07301 R85 1.83444 0.00015 -0.00007 -0.00030 -0.00037 1.83406 R86 1.83980 0.00021 -0.00009 -0.00025 -0.00034 1.83946 R87 1.84221 0.00014 -0.00008 -0.00007 -0.00015 1.84206 R88 2.52041 0.00009 0.00001 0.00055 0.00056 2.52097 R89 2.29398 -0.00025 0.00008 -0.00151 -0.00143 2.29255 R90 2.72963 -0.00021 -0.00015 0.00072 0.00056 2.73020 R91 2.06446 0.00002 0.00000 0.00001 0.00001 2.06447 R92 2.05817 0.00003 0.00001 -0.00003 -0.00002 2.05815 R93 2.06426 0.00001 0.00002 -0.00009 -0.00008 2.06419 R94 2.06071 -0.00008 0.00003 0.00000 0.00004 2.06075 R95 2.06204 -0.00003 -0.00002 -0.00031 -0.00033 2.06171 R96 2.06477 0.00007 0.00010 0.00053 0.00064 2.06540 A1 2.11045 0.00091 0.00099 0.00104 0.00241 2.11286 A2 2.29679 -0.00166 -0.00429 0.00826 0.00380 2.30060 A3 1.87589 0.00074 0.00324 -0.00927 -0.00619 1.86970 A4 1.91864 -0.00045 0.00037 0.00187 0.00222 1.92085 A5 1.87676 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-0.01118 0.34403 D89 2.39254 0.00016 0.00489 -0.02125 -0.01635 2.37619 D90 -1.85108 0.00027 0.00200 -0.01303 -0.01105 -1.86212 D91 2.37873 0.00058 0.00639 -0.01375 -0.00736 2.37137 D92 -1.86712 -0.00012 0.00503 -0.01758 -0.01253 -1.87966 D93 0.17245 -0.00002 0.00213 -0.00936 -0.00723 0.16522 D94 -1.80047 0.00056 0.00613 -0.01830 -0.01218 -1.81265 D95 0.23686 -0.00015 0.00477 -0.02213 -0.01736 0.21951 D96 2.27643 -0.00004 0.00188 -0.01391 -0.01205 2.26438 D97 1.36723 -0.00022 0.00176 -0.00859 -0.00687 1.36036 D98 -2.81366 0.00012 0.00120 -0.00917 -0.00795 -2.82161 D99 -0.73300 0.00023 0.00215 -0.01181 -0.00965 -0.74265 D100 -1.29738 -0.00061 -0.00703 0.01852 0.01149 -1.28589 D101 0.65078 -0.00080 -0.00761 0.01992 0.01231 0.66308 D102 2.78322 -0.00090 -0.00836 0.01831 0.00997 2.79319 D103 2.95410 0.00019 -0.00560 0.02159 0.01598 2.97007 D104 -1.38094 0.00001 -0.00618 0.02299 0.01680 -1.36414 D105 0.75151 -0.00010 -0.00693 0.02138 0.01446 0.76597 D106 0.93469 0.00013 -0.00345 0.01812 0.01467 0.94936 D107 2.88284 -0.00006 -0.00403 0.01953 0.01549 2.89833 D108 -1.26790 -0.00016 -0.00478 0.01791 0.01315 -1.25475 D109 0.43738 0.00000 0.00490 -0.08329 -0.07836 0.35902 D110 -1.78989 -0.00074 0.00139 -0.08089 -0.07954 -1.86943 D111 2.47260 -0.00039 0.00272 -0.07917 -0.07644 2.39616 D112 2.20753 -0.00002 -0.00064 0.00759 0.00694 2.21447 D113 -2.12135 -0.00006 -0.00087 0.00736 0.00651 -2.11484 D114 0.04840 0.00123 -0.00077 0.00552 0.00474 0.05314 D115 -3.12215 -0.00012 -0.00872 -0.02555 -0.03413 3.12691 D116 -0.01318 -0.00044 0.01057 -0.00601 0.00442 -0.00876 D117 -3.07064 -0.00002 -0.00220 0.01766 0.01546 -3.05518 D118 -0.98782 -0.00005 -0.00243 0.02049 0.01806 -0.96976 D119 1.11955 -0.00009 -0.00248 0.01806 0.01558 1.13512 D120 2.71015 0.00217 -0.00149 -0.00858 -0.01007 2.70008 D121 0.73697 -0.00078 -0.00017 -0.00972 -0.00988 0.72709 D122 -1.42457 -0.00026 -0.00049 -0.00398 -0.00447 -1.42905 D123 0.63509 0.00233 -0.00107 -0.00332 -0.00440 0.63069 D124 -1.33809 -0.00062 0.00025 -0.00446 -0.00421 -1.34231 D125 2.78355 -0.00010 -0.00007 0.00128 0.00120 2.78475 D126 -1.47749 0.00349 0.00001 -0.01904 -0.01903 -1.49653 D127 2.83250 0.00054 0.00133 -0.02017 -0.01884 2.81366 D128 0.67096 0.00106 0.00101 -0.01444 -0.01343 0.65753 D129 0.73934 0.00134 -0.00183 0.01760 0.01580 0.75514 D130 -1.31515 0.00033 -0.00252 0.02020 0.01765 -1.29750 D131 2.92680 -0.00037 -0.00204 0.02845 0.02641 2.95321 D132 2.90298 -0.00132 0.00203 -0.00433 -0.00227 2.90072 D133 -0.19921 -0.00025 0.00294 -0.00768 -0.00473 -0.20394 D134 1.32958 -0.00191 0.00174 -0.00313 -0.00136 1.32821 D135 -1.27884 -0.00020 0.00416 -0.00908 -0.00492 -1.28376 D136 1.90215 0.00088 0.00506 -0.01243 -0.00738 1.89477 D137 -2.85224 -0.00079 0.00386 -0.00788 -0.00402 -2.85626 D138 0.78990 -0.00088 0.00324 -0.01362 -0.01040 0.77950 D139 -2.31229 0.00020 0.00414 -0.01697 -0.01286 -2.32516 D140 -0.78350 -0.00147 0.00294 -0.01242 -0.00950 -0.79300 D141 1.27142 -0.00007 -0.00110 -0.00004 -0.00114 1.27028 D142 -0.80460 -0.00006 0.00009 -0.00659 -0.00650 -0.81110 D143 -2.91048 -0.00011 0.00023 -0.00622 -0.00598 -2.91646 D144 -0.84310 -0.00015 -0.00032 -0.00132 -0.00164 -0.84474 D145 -2.91912 -0.00014 0.00087 -0.00787 -0.00701 -2.92612 D146 1.25819 -0.00019 0.00101 -0.00750 -0.00649 1.25170 D147 -2.88804 0.00026 0.00066 -0.00113 -0.00049 -2.88853 D148 1.31912 0.00027 0.00185 -0.00769 -0.00585 1.31327 D149 -0.78676 0.00022 0.00199 -0.00731 -0.00533 -0.79209 D150 0.33023 -0.00047 0.00142 -0.01478 -0.01337 0.31687 D151 -1.79544 -0.00050 0.00232 -0.01852 -0.01621 -1.81165 D152 2.42738 -0.00077 0.00173 -0.02472 -0.02300 2.40438 D153 -2.12958 0.00014 -0.00053 -0.07638 -0.07690 -2.20648 D154 -0.01535 0.00003 0.00006 -0.07622 -0.07618 -0.09153 D155 2.02060 -0.00017 -0.00063 -0.07117 -0.07178 1.94881 D156 0.22292 0.00039 -0.00070 0.01311 0.01241 0.23533 D157 2.27603 0.00012 -0.00095 0.01179 0.01085 2.28687 D158 -1.88106 -0.00048 0.00073 0.00978 0.01051 -1.87055 D159 2.27653 0.00046 -0.00198 0.01938 0.01740 2.29393 D160 -1.95354 0.00019 -0.00223 0.01806 0.01584 -1.93771 D161 0.17256 -0.00041 -0.00055 0.01605 0.01550 0.18806 D162 -1.91216 0.00048 -0.00208 0.01927 0.01719 -1.89497 D163 0.14095 0.00021 -0.00233 0.01795 0.01563 0.15658 D164 2.26705 -0.00039 -0.00065 0.01594 0.01529 2.28235 D165 0.93457 -0.00002 0.00295 -0.03660 -0.03366 0.90091 D166 3.09902 -0.00009 0.00318 -0.03856 -0.03537 3.06365 D167 -1.11971 -0.00012 0.00311 -0.03712 -0.03402 -1.15373 D168 -1.20751 0.00071 0.00358 -0.01684 -0.01327 -1.22078 D169 0.77598 -0.00071 0.00121 -0.01110 -0.00988 0.76611 D170 2.92696 -0.00037 0.00208 -0.01719 -0.01510 2.91186 D171 3.04904 0.00091 0.00290 -0.01573 -0.01284 3.03621 D172 -1.25064 -0.00052 0.00053 -0.00998 -0.00945 -1.26009 D173 0.90034 -0.00018 0.00140 -0.01607 -0.01467 0.88566 D174 0.96590 0.00082 0.00309 -0.01475 -0.01166 0.95423 D175 2.94939 -0.00060 0.00072 -0.00901 -0.00827 2.94112 D176 -1.18281 -0.00026 0.00159 -0.01509 -0.01350 -1.19631 D177 -1.22425 0.00028 -0.00046 -0.00571 -0.00616 -1.23041 D178 2.92184 -0.00005 0.00045 -0.00805 -0.00761 2.91423 D179 0.85969 -0.00022 0.00145 -0.00736 -0.00590 0.85379 D180 3.10677 0.00089 -0.00304 0.06890 0.06589 -3.11053 D181 -1.13104 0.00122 -0.00646 0.06896 0.06248 -1.06856 D182 1.04285 0.00037 -0.00437 0.07080 0.06642 1.10927 D183 0.53539 0.00143 -0.00130 0.02832 0.02704 0.56243 D184 -2.64441 0.00038 -0.00210 0.03152 0.02940 -2.61501 D185 2.02951 -0.00221 -0.00015 0.01854 0.01839 2.04790 D186 1.02995 0.00037 -0.00993 0.12447 0.11453 1.14449 D187 3.07408 0.00046 -0.00981 0.12231 0.11250 -3.09661 D188 -1.11266 0.00028 -0.00943 0.12066 0.11124 -1.00142 D189 -3.06220 -0.00064 -0.00729 0.00523 -0.00206 -3.06426 D190 1.09060 0.00026 -0.00473 -0.00283 -0.00756 1.08303 D191 -0.99308 0.00003 -0.00541 -0.00074 -0.00615 -0.99923 D192 1.11218 -0.00043 -0.00627 0.00650 0.00024 1.11242 D193 -1.01821 0.00047 -0.00372 -0.00155 -0.00526 -1.02347 D194 -3.10189 0.00023 -0.00439 0.00054 -0.00384 -3.10573 D195 -1.00112 -0.00059 -0.00626 -0.00063 -0.00688 -1.00800 D196 -3.13151 0.00031 -0.00371 -0.00868 -0.01239 3.13929 D197 1.06800 0.00007 -0.00438 -0.00659 -0.01097 1.05703 D198 1.00895 -0.00041 0.00057 -0.00123 -0.00067 1.00827 D199 -1.08891 -0.00005 0.00130 0.00185 0.00315 -1.08576 D200 -3.12427 -0.00017 0.00118 0.00068 0.00185 -3.12241 D201 2.89872 0.00060 0.00564 -0.03257 -0.02697 2.87175 D202 -0.26758 -0.00059 -0.00884 -0.06486 -0.07366 -0.34124 D203 -1.30939 0.00048 0.00654 -0.03876 -0.03226 -1.34165 D204 1.80750 -0.00071 -0.00794 -0.07105 -0.07895 1.72855 D205 0.75308 0.00060 0.00622 -0.03630 -0.03012 0.72296 D206 -2.41322 -0.00059 -0.00826 -0.06859 -0.07680 -2.49003 D207 2.96880 -0.00006 0.00161 0.00120 0.00281 2.97160 D208 0.90547 0.00000 0.00219 -0.00169 0.00051 0.90597 D209 -1.14088 0.00002 0.00133 -0.00011 0.00122 -1.13966 D210 0.93666 0.00010 0.00105 0.00171 0.00274 0.93940 D211 -1.12667 0.00016 0.00162 -0.00118 0.00044 -1.12623 D212 3.11017 0.00018 0.00076 0.00040 0.00116 3.11133 D213 -1.21219 -0.00016 0.00193 0.00006 0.00198 -1.21021 D214 3.00766 -0.00010 0.00250 -0.00283 -0.00032 3.00734 D215 0.96132 -0.00009 0.00165 -0.00125 0.00040 0.96171 D216 -0.95682 -0.00013 0.00091 0.00101 0.00192 -0.95490 D217 -3.05705 -0.00001 0.00039 0.00109 0.00148 -3.05557 D218 1.11991 -0.00012 0.00014 0.00214 0.00227 1.12219 D219 -2.96073 -0.00003 -0.00025 -0.00204 -0.00229 -2.96302 D220 -0.85793 -0.00006 0.00010 -0.00215 -0.00206 -0.85999 D221 1.18195 0.00012 0.00040 -0.00260 -0.00220 1.17975 D222 -1.00120 -0.00021 -0.00426 -0.00761 -0.01186 -1.01307 D223 1.02298 -0.00003 -0.00349 -0.01423 -0.01772 1.00526 D224 3.11183 0.00075 -0.00350 -0.01244 -0.01593 3.09590 D225 1.06154 -0.00040 -0.00511 -0.00478 -0.00988 1.05166 D226 3.08572 -0.00021 -0.00433 -0.01139 -0.01574 3.06999 D227 -1.10861 0.00056 -0.00434 -0.00961 -0.01395 -1.12256 D228 3.11161 -0.00048 -0.00508 -0.00452 -0.00959 3.10201 D229 -1.14740 -0.00030 -0.00431 -0.01114 -0.01545 -1.16284 D230 0.94145 0.00048 -0.00431 -0.00935 -0.01366 0.92779 D231 -0.77680 -0.00002 0.00095 -0.00259 -0.00162 -0.77843 D232 1.36642 -0.00001 0.00034 -0.00676 -0.00643 1.35999 D233 -2.84473 0.00002 0.00039 -0.00379 -0.00340 -2.84814 D234 -0.99500 -0.00066 0.00879 0.00317 0.01197 -0.98303 D235 1.03573 -0.00003 0.00566 0.00625 0.01189 1.04762 D236 3.11434 0.00013 0.00630 0.00437 0.01066 3.12500 D237 -3.04213 -0.00072 0.00879 0.00680 0.01560 -3.02653 D238 -1.01140 -0.00008 0.00565 0.00988 0.01552 -0.99588 D239 1.06721 0.00007 0.00629 0.00800 0.01429 1.08149 D240 1.16890 -0.00063 0.00674 0.01393 0.02068 1.18958 D241 -3.08356 0.00000 0.00361 0.01701 0.02060 -3.06295 D242 -1.00495 0.00016 0.00425 0.01513 0.01937 -0.98558 D243 -1.52459 -0.00040 0.00115 0.05294 0.05407 -1.47052 D244 2.61464 -0.00026 0.00337 0.04758 0.05097 2.66561 D245 0.56415 0.00006 0.00084 0.05614 0.05697 0.62112 D246 3.12637 -0.00063 -0.00655 -0.02503 -0.03168 3.09468 D247 0.00980 0.00058 0.00805 0.00784 0.01598 0.02578 D248 1.06642 -0.00001 -0.00041 0.00373 0.00332 1.06974 D249 -3.13204 0.00001 -0.00045 0.00384 0.00339 -3.12865 D250 -1.04285 0.00002 -0.00057 0.00415 0.00358 -1.03926 Item Value Threshold Converged? Maximum Force 0.004322 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.474612 0.001800 NO RMS Displacement 0.094524 0.001200 NO Predicted change in Energy=-7.967693D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:52:37 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.488352 0.197970 2.548122 2 6 0 -4.110221 -0.658655 0.391765 3 6 0 -5.520046 -0.116822 0.603616 4 6 0 -5.877216 -0.374942 2.089777 5 6 0 -4.725897 -0.059797 3.013012 6 1 0 -6.234115 -0.661891 -0.023142 7 1 0 -6.709870 0.302194 2.336192 8 1 0 -4.950315 -0.102626 4.066949 9 1 0 -4.059102 -1.706253 0.707179 10 8 0 -3.205985 0.124867 1.205159 11 8 0 -3.532679 -0.416964 -0.843293 12 8 0 -5.607121 1.249778 0.259833 13 1 0 -4.752778 1.658282 0.475774 14 8 0 -6.216263 -1.736687 2.324902 15 1 0 -7.121919 -1.888615 2.010038 16 6 0 -2.215169 0.599484 3.248206 17 8 0 -2.091124 0.723278 4.566066 18 8 0 -1.219767 0.825816 2.568715 19 6 0 -3.151581 0.712475 5.541518 20 1 0 -3.958960 1.389037 5.254050 21 1 0 -3.521325 -0.305078 5.693943 22 1 0 -2.682464 1.068931 6.458015 23 6 0 -2.965330 -0.240882 -3.056411 24 6 0 -1.154571 -1.322937 -1.856869 25 6 0 -1.764832 -2.652128 -2.315031 26 6 0 -3.314227 -2.545005 -2.159629 27 6 0 -3.810527 -1.076101 -2.083978 28 1 0 -3.013021 -0.687674 -4.056079 29 1 0 -1.402371 -3.437708 -1.633198 30 1 0 -3.742836 -2.974493 -3.072106 31 1 0 -4.876282 -1.019401 -2.329502 32 1 0 -1.440107 -1.222481 -0.799568 33 8 0 -1.614713 -0.210856 -2.595970 34 8 0 0.236233 -1.212314 -1.804669 35 8 0 -1.443481 -2.978558 -3.647599 36 1 0 -0.527172 -3.319692 -3.627093 37 8 0 -3.828254 -3.297973 -1.065904 38 1 0 -3.112729 -3.471837 -0.436749 39 6 0 -3.524678 1.176753 -3.176651 40 8 0 -2.808741 2.116294 -2.530453 41 8 0 -4.526734 1.403337 -3.812717 42 6 0 1.954031 0.109237 -2.850167 43 6 0 2.694777 -0.960197 -0.796083 44 6 0 3.073227 -2.104383 -1.764510 45 6 0 2.029380 -2.322204 -2.908201 46 6 0 1.061792 -1.139619 -2.983179 47 1 0 2.861387 -0.051789 -3.454776 48 1 0 3.123243 -3.020991 -1.155867 49 1 0 2.603594 -2.363648 -3.843410 50 1 0 0.463778 -1.128044 -3.894793 51 1 0 1.868094 -1.273233 -0.161988 52 8 0 2.313171 0.252254 -1.475084 53 8 0 3.809731 -0.613515 -0.020066 54 8 0 4.318136 -1.835859 -2.385526 55 1 0 4.941797 -1.631437 -1.666406 56 8 0 1.240726 -3.501621 -2.754500 57 1 0 1.808334 -4.272605 -2.911499 58 6 0 1.324514 1.423615 -3.333630 59 8 0 1.938803 2.573239 -2.981633 60 8 0 0.300850 1.460013 -3.971261 61 6 0 3.374021 2.639387 -2.821974 62 1 0 3.857972 2.472135 -3.789831 63 1 0 3.574082 3.659623 -2.494891 64 1 0 3.732629 1.920979 -2.084262 65 6 0 5.026563 -0.149236 1.952308 66 6 0 4.379037 2.160999 1.925444 67 6 0 2.962839 1.801216 1.447856 68 6 0 2.618547 0.386644 1.941417 69 6 0 3.665487 -0.606838 1.404574 70 1 0 4.995251 -0.203195 3.051301 71 1 0 2.949228 1.806180 0.356295 72 1 0 2.705063 0.366099 3.036180 73 1 0 3.443819 -1.620019 1.761943 74 1 0 4.731007 3.085378 1.454752 75 8 0 5.328333 1.187089 1.545522 76 8 0 4.280852 2.313321 3.329475 77 1 0 5.109108 2.698045 3.658016 78 8 0 2.005619 2.762081 1.865384 79 1 0 2.198265 2.958483 2.799096 80 8 0 1.287113 0.007505 1.583370 81 1 0 0.675680 0.359970 2.255757 82 6 0 6.162488 -1.067807 1.487379 83 8 0 7.356266 -0.502604 1.674746 84 8 0 5.984534 -2.195706 1.077569 85 6 0 8.496377 -1.317057 1.322414 86 1 0 8.467755 -1.566301 0.259143 87 1 0 9.367068 -0.704473 1.552282 88 1 0 8.500312 -2.237769 1.910156 89 6 0 -3.339528 3.457026 -2.668996 90 1 0 -2.616496 4.108463 -2.177009 91 1 0 -3.436890 3.717912 -3.723871 92 1 0 -4.319205 3.521409 -2.188726 93 19 0 -0.512027 1.269673 -0.259009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0731263 0.0379721 0.0318281 Leave Link 202 at Thu Oct 23 07:52:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9283.0937117923 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:52:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.78D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 832 836 837 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:52:40 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:52:40 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.009058 0.019928 0.005685 Rot= 0.999999 0.001036 0.000177 0.000721 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82481651662 Leave Link 401 at Thu Oct 23 07:53:00 2014, MaxMem= 1048576000 cpu: 158.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.97731915366 DIIS: error= 3.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.97731915366 IErMin= 1 ErrMin= 3.38D-03 ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-02 BMatP= 3.73D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.921 Goal= None Shift= 0.000 GapD= 0.921 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.73D-04 MaxDP=2.96D-02 OVMax= 3.55D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.73D-04 CP: 9.99D-01 E= -3496.04724284193 Delta-E= -0.069923688272 Rises=F Damp=F DIIS: error= 5.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04724284193 IErMin= 2 ErrMin= 5.95D-04 ErrMax= 5.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-04 BMatP= 3.73D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03 Coeff-Com: -0.564D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.561D-01 0.106D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.52D-05 MaxDP=7.21D-03 DE=-6.99D-02 OVMax= 7.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.10D-05 CP: 9.99D-01 1.07D+00 E= -3496.04713563456 Delta-E= 0.000107207370 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04724284193 IErMin= 2 ErrMin= 5.95D-04 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 8.38D-04 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Coeff-Com: -0.500D-01 0.649D+00 0.400D+00 Coeff-En: 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.111D-01 0.558D+00 0.453D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=8.47D-03 DE= 1.07D-04 OVMax= 9.17D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 9.99D-01 1.08D+00 3.35D-01 E= -3496.04813203164 Delta-E= -0.000996397077 Rises=F Damp=F DIIS: error= 6.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04813203164 IErMin= 2 ErrMin= 5.95D-04 ErrMax= 6.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 8.38D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.47D-03 Coeff-Com: -0.186D-01 0.200D+00 0.309D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.190D+00 0.810D+00 Coeff: -0.185D-01 0.198D+00 0.309D+00 0.512D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=3.07D-03 DE=-9.96D-04 OVMax= 4.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.01D-06 CP: 9.99D-01 1.09D+00 4.96D-01 5.78D-01 E= -3496.04834494451 Delta-E= -0.000212912866 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04834494451 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.617D-02 0.542D-01 0.156D+00 0.337D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.616D-02 0.541D-01 0.156D+00 0.336D+00 0.460D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=5.98D-04 DE=-2.13D-04 OVMax= 9.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 9.99D-01 1.09D+00 5.03D-01 6.51D-01 6.00D-01 E= -3496.04836074578 Delta-E= -0.000015801270 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04836074578 IErMin= 6 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03-0.271D-02 0.307D-01 0.871D-01 0.201D+00 0.684D+00 Coeff: -0.376D-03-0.271D-02 0.307D-01 0.871D-01 0.201D+00 0.684D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.35D-04 DE=-1.58D-05 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 9.99D-01 1.09D+00 5.07D-01 6.65D-01 6.32D-01 CP: 7.27D-01 E= -3496.04836119856 Delta-E= -0.000000452783 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04836119856 IErMin= 7 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 6.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.748D-02 0.349D-02 0.208D-01 0.783D-01 0.405D+00 Coeff-Com: 0.500D+00 Coeff: 0.392D-03-0.748D-02 0.349D-02 0.208D-01 0.783D-01 0.405D+00 Coeff: 0.500D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=8.68D-05 DE=-4.53D-07 OVMax= 9.27D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 9.99D-01 1.09D+00 5.07D-01 6.65D-01 6.41D-01 CP: 7.84D-01 5.73D-01 E= -3496.04836131160 Delta-E= -0.000000113037 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04836131160 IErMin= 8 ErrMin= 5.16D-06 ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.440D-02-0.153D-02 0.251D-02 0.245D-01 0.168D+00 Coeff-Com: 0.314D+00 0.496D+00 Coeff: 0.285D-03-0.440D-02-0.153D-02 0.251D-02 0.245D-01 0.168D+00 Coeff: 0.314D+00 0.496D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=3.11D-05 DE=-1.13D-07 OVMax= 4.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 9.99D-01 1.09D+00 5.07D-01 6.65D-01 6.44D-01 CP: 7.96D-01 6.22D-01 6.03D-01 E= -3496.04836132720 Delta-E= -0.000000015605 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04836132720 IErMin= 9 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.133D-02-0.130D-02-0.151D-02 0.223D-02 0.329D-01 Coeff-Com: 0.102D+00 0.281D+00 0.586D+00 Coeff: 0.100D-03-0.133D-02-0.130D-02-0.151D-02 0.223D-02 0.329D-01 Coeff: 0.102D+00 0.281D+00 0.586D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=6.95D-06 DE=-1.56D-08 OVMax= 1.01D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 9.99D-01 1.09D+00 5.07D-01 6.65D-01 6.44D-01 CP: 7.98D-01 6.38D-01 6.62D-01 6.77D-01 E= -3496.04836132872 Delta-E= -0.000000001513 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04836132872 IErMin=10 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.204D-03-0.498D-03-0.102D-02-0.149D-02-0.993D-03 Coeff-Com: 0.209D-01 0.101D+00 0.335D+00 0.547D+00 Coeff: 0.209D-04-0.204D-03-0.498D-03-0.102D-02-0.149D-02-0.993D-03 Coeff: 0.209D-01 0.101D+00 0.335D+00 0.547D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=2.97D-06 DE=-1.51D-09 OVMax= 4.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 9.99D-01 1.09D+00 5.07D-01 6.65D-01 6.44D-01 CP: 7.97D-01 6.40D-01 6.74D-01 7.29D-01 6.45D-01 E= -3496.04836132857 Delta-E= 0.000000000147 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04836132872 IErMin=11 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-06 0.400D-04-0.146D-03-0.441D-03-0.121D-02-0.481D-02 Coeff-Com: -0.756D-04 0.278D-01 0.136D+00 0.346D+00 0.497D+00 Coeff: 0.778D-06 0.400D-04-0.146D-03-0.441D-03-0.121D-02-0.481D-02 Coeff: -0.756D-04 0.278D-01 0.136D+00 0.346D+00 0.497D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=1.57D-06 DE= 1.47D-10 OVMax= 2.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.54D-09 CP: 9.99D-01 1.09D+00 5.07D-01 6.65D-01 6.44D-01 CP: 7.97D-01 6.41D-01 6.78D-01 7.40D-01 6.99D-01 CP: 5.70D-01 E= -3496.04836132888 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04836132888 IErMin=12 ErrMin= 3.36D-08 ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 5.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05 0.441D-04-0.332D-04-0.149D-03-0.542D-03-0.267D-02 Coeff-Com: -0.236D-02 0.523D-02 0.425D-01 0.142D+00 0.286D+00 0.529D+00 Coeff: -0.169D-05 0.441D-04-0.332D-04-0.149D-03-0.542D-03-0.267D-02 Coeff: -0.236D-02 0.523D-02 0.425D-01 0.142D+00 0.286D+00 0.529D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=4.12D-07 DE=-3.07D-10 OVMax= 7.20D-07 SCF Done: E(RB3LYP) = -3496.04836133 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470046832046D+03 PE=-2.673766938981D+04 EE= 1.048848048465D+04 Leave Link 502 at Thu Oct 23 07:58:55 2014, MaxMem= 1048576000 cpu: 2828.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:58:55 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:58:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:00:26 2014, MaxMem= 1048576000 cpu: 717.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.52323648D-01 2.20112554D-01 3.14131851D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272360 -0.002164013 -0.002002301 2 6 -0.000025183 -0.001605464 0.003818736 3 6 0.000349832 -0.001282926 0.000030769 4 6 -0.000458034 0.002504177 -0.000933614 5 6 0.001413479 -0.000040481 0.000149684 6 1 0.000117703 0.000192223 -0.000372506 7 1 0.000048245 -0.001021749 0.000528908 8 1 0.000578051 0.001008283 0.000420636 9 1 -0.000618272 0.000680534 -0.000329714 10 8 -0.001252127 0.000818031 0.001566651 11 8 0.000239755 0.003114021 -0.003794686 12 8 -0.000234227 0.000463301 0.000634536 13 1 -0.000201440 0.000512208 -0.000346972 14 8 0.000150860 -0.000920856 0.000259091 15 1 -0.000487125 0.000036817 -0.000157914 16 6 0.001849122 0.001642613 -0.000767948 17 8 -0.001873399 0.001387987 0.001749638 18 8 -0.000486247 -0.001132416 -0.000418610 19 6 0.001266220 -0.001461739 -0.000432460 20 1 0.000148470 0.000219391 0.000089157 21 1 -0.000581410 0.000249102 -0.000106801 22 1 -0.000163605 -0.000125797 0.000262885 23 6 0.000788805 0.000272494 -0.000392395 24 6 0.001162660 -0.001221259 0.002260292 25 6 -0.001288183 0.000783422 0.000286882 26 6 -0.000423595 -0.000742436 -0.001053129 27 6 0.000418944 -0.002040622 0.001426529 28 1 0.000130515 0.000118765 -0.000445150 29 1 0.000307290 0.000883149 0.000511043 30 1 0.000498712 0.000099426 -0.000365330 31 1 0.000281431 0.000167155 -0.000252529 32 1 0.000217835 0.000012478 -0.000208111 33 8 -0.002659702 0.001499618 -0.001170873 34 8 -0.000001399 0.000331578 -0.001334158 35 8 -0.000323617 0.000344629 -0.000980385 36 1 0.000312632 -0.000127551 -0.000029392 37 8 -0.000278773 0.000903666 0.000681202 38 1 0.000084737 -0.001226421 -0.000196494 39 6 0.002432327 0.000698261 -0.002902550 40 8 -0.000644746 0.000119722 0.001938294 41 8 -0.001481420 -0.001530848 0.001338985 42 6 0.000427807 -0.000296203 -0.001160247 43 6 -0.000021518 -0.000714079 0.000462146 44 6 -0.000002413 -0.000294222 0.000007118 45 6 0.000599452 0.000594839 -0.000482739 46 6 0.000060586 0.000251698 0.000662967 47 1 -0.000342448 -0.000654245 0.000227322 48 1 0.000017692 -0.000127837 -0.000135107 49 1 0.000160758 -0.000335917 0.000296173 50 1 -0.000213522 0.000085619 0.000469813 51 1 0.000128388 0.000225927 -0.000334904 52 8 -0.000779121 0.001792316 -0.000449872 53 8 0.000696626 -0.000590342 -0.000576623 54 8 -0.000519084 -0.000093242 -0.000445534 55 1 0.000326430 0.000181243 0.000528478 56 8 0.001029956 -0.000835764 -0.000063305 57 1 0.000101598 -0.000733276 0.000018906 58 6 -0.001456957 -0.001393949 0.001293436 59 8 0.001113763 0.001189700 0.000287513 60 8 -0.000761354 -0.000700506 -0.000300639 61 6 0.000092338 0.000099631 -0.000280724 62 1 0.000082114 0.000254444 0.000192719 63 1 0.000416451 -0.000115269 0.000338648 64 1 0.000045278 0.000238482 0.000163235 65 6 0.000165549 0.000324614 -0.001310469 66 6 0.000139584 0.000020088 -0.000020270 67 6 0.000652062 -0.000680095 0.000078819 68 6 -0.000973454 0.000307994 -0.000313653 69 6 0.000047485 0.000235247 0.000618071 70 1 0.000159119 -0.000268438 -0.000220822 71 1 0.000111399 -0.000016837 0.000503604 72 1 0.000093905 -0.000178713 -0.000053085 73 1 0.000126447 0.000127451 0.000186165 74 1 -0.000119321 -0.000027315 0.000014550 75 8 0.000108410 -0.000327421 -0.000109848 76 8 -0.000449501 0.000004269 -0.000097896 77 1 0.000262624 0.000187802 0.000098997 78 8 -0.000886773 0.000152815 -0.000163817 79 1 -0.000162998 0.000262869 0.000424117 80 8 0.000839554 0.000408279 -0.000811184 81 1 -0.000584471 0.000095147 0.000232435 82 6 -0.000129521 -0.000961030 0.002683352 83 8 0.000287997 0.000449009 -0.000740796 84 8 -0.000379658 0.000137861 -0.001007860 85 6 -0.000520671 0.000423648 0.000084935 86 1 0.000113329 -0.000058878 0.000008403 87 1 0.000130729 -0.000081648 -0.000053084 88 1 0.000026690 -0.000042183 0.000008988 89 6 0.000541376 -0.000295090 0.000419875 90 1 -0.000234327 -0.000064697 -0.000110585 91 1 0.000239449 -0.000017455 -0.000090458 92 1 0.000090889 0.000202433 -0.000048588 93 19 0.000058513 -0.000767249 0.000111429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818736 RMS 0.000849577 Leave Link 716 at Thu Oct 23 08:00:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005705637 RMS 0.000867706 Search for a local minimum. Step number 28 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86771D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -5.36D-04 DEPred=-7.97D-04 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 2.4814D+00 1.4695D+00 Trust test= 6.73D-01 RLast= 4.90D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 ITU= -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00131 0.00265 0.00315 0.00326 0.00339 Eigenvalues --- 0.00415 0.00530 0.00559 0.00643 0.00854 Eigenvalues --- 0.00972 0.00992 0.01055 0.01207 0.01273 Eigenvalues --- 0.01360 0.01366 0.01462 0.01500 0.01501 Eigenvalues --- 0.01515 0.01528 0.01544 0.01549 0.01579 Eigenvalues --- 0.01596 0.01602 0.01632 0.01648 0.01663 Eigenvalues --- 0.01711 0.01745 0.01845 0.01890 0.02052 Eigenvalues --- 0.02075 0.02134 0.02232 0.02269 0.02392 Eigenvalues --- 0.02787 0.02921 0.03019 0.03111 0.03191 Eigenvalues --- 0.03447 0.03565 0.03617 0.03777 0.04110 Eigenvalues --- 0.04258 0.04487 0.04510 0.04560 0.04598 Eigenvalues --- 0.04620 0.04697 0.04735 0.04829 0.04875 Eigenvalues --- 0.04943 0.04973 0.05037 0.05185 0.05203 Eigenvalues --- 0.05348 0.05449 0.05482 0.05546 0.05595 Eigenvalues --- 0.05673 0.05753 0.05898 0.06015 0.06335 Eigenvalues --- 0.06371 0.06476 0.06525 0.06600 0.06640 Eigenvalues --- 0.06840 0.06871 0.06960 0.07084 0.07134 Eigenvalues --- 0.07216 0.07350 0.07430 0.07909 0.07933 Eigenvalues --- 0.08013 0.08183 0.08332 0.08492 0.08901 Eigenvalues --- 0.09152 0.09499 0.09874 0.10172 0.10191 Eigenvalues --- 0.10209 0.10267 0.10342 0.10389 0.10771 Eigenvalues --- 0.10793 0.10826 0.10878 0.10891 0.11347 Eigenvalues --- 0.11812 0.11922 0.12465 0.13104 0.14039 Eigenvalues --- 0.14742 0.14885 0.15149 0.15581 0.15804 Eigenvalues --- 0.15875 0.15915 0.15925 0.15970 0.15991 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16021 Eigenvalues --- 0.16035 0.16037 0.16078 0.16294 0.16333 Eigenvalues --- 0.16672 0.16974 0.17164 0.17449 0.17656 Eigenvalues --- 0.18301 0.18465 0.18957 0.19080 0.19118 Eigenvalues --- 0.19527 0.19806 0.19876 0.20238 0.20425 Eigenvalues --- 0.21106 0.21303 0.22196 0.23119 0.23543 Eigenvalues --- 0.23887 0.24193 0.24678 0.24706 0.24868 Eigenvalues --- 0.24908 0.24969 0.24990 0.24997 0.25051 Eigenvalues --- 0.25266 0.25298 0.25565 0.25658 0.25890 Eigenvalues --- 0.26248 0.26327 0.26381 0.26577 0.26698 Eigenvalues --- 0.26912 0.27250 0.27876 0.28594 0.28677 Eigenvalues --- 0.28901 0.29229 0.30660 0.31040 0.31128 Eigenvalues --- 0.31301 0.31475 0.31488 0.31566 0.31598 Eigenvalues --- 0.31608 0.31672 0.31693 0.31712 0.31784 Eigenvalues --- 0.31833 0.31949 0.31997 0.32028 0.32075 Eigenvalues --- 0.32118 0.32194 0.32787 0.33215 0.33558 Eigenvalues --- 0.33616 0.33761 0.34018 0.34145 0.34169 Eigenvalues --- 0.34188 0.34224 0.34239 0.34361 0.34380 Eigenvalues --- 0.34456 0.34491 0.36335 0.38228 0.39477 Eigenvalues --- 0.39696 0.40195 0.40511 0.40835 0.40918 Eigenvalues --- 0.41167 0.42071 0.42318 0.42460 0.43325 Eigenvalues --- 0.43481 0.43766 0.44014 0.44080 0.44187 Eigenvalues --- 0.44285 0.44451 0.44949 0.45108 0.45377 Eigenvalues --- 0.45523 0.45817 0.46398 0.46956 0.48414 Eigenvalues --- 0.49748 0.50910 0.52795 0.53285 0.55099 Eigenvalues --- 0.55607 0.56479 0.56937 0.57131 0.57569 Eigenvalues --- 0.57644 0.57838 0.58020 0.58220 0.58999 Eigenvalues --- 0.63948 0.80222 0.97403 0.97963 0.98415 Eigenvalues --- 1.01284 1.50200 7.93190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.45236901D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.23D-04 SmlDif= 1.00D-05 RMS Error= 0.1901391775D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.59851 -0.03070 0.47228 -0.56372 0.52362 Iteration 1 RMS(Cart)= 0.06758281 RMS(Int)= 0.00138945 Iteration 2 RMS(Cart)= 0.00244481 RMS(Int)= 0.00009105 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00009103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009103 ITry= 1 IFail=0 DXMaxC= 3.81D-01 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54523 -0.00139 -0.00147 0.00032 -0.00121 2.54403 R2 2.59700 -0.00204 -0.00110 -0.00101 -0.00215 2.59484 R3 2.84862 0.00051 0.00143 -0.00488 -0.00346 2.84516 R4 2.88211 0.00025 0.00316 -0.00547 -0.00232 2.87979 R5 2.06971 -0.00077 0.00013 -0.00247 -0.00234 2.06737 R6 2.73401 -0.00005 -0.00040 0.00221 0.00184 2.73585 R7 2.61667 0.00356 0.00417 -0.00022 0.00396 2.62062 R8 2.92930 0.00032 0.00236 -0.00347 -0.00104 2.92826 R9 2.06993 0.00004 -0.00068 0.00141 0.00073 2.07067 R10 2.66804 0.00090 0.00164 -0.00194 -0.00030 2.66774 R11 2.85168 0.00104 0.00100 -0.00020 0.00080 2.85248 R12 2.08089 -0.00055 -0.00059 -0.00011 -0.00070 2.08019 R13 2.68885 0.00095 0.00134 -0.00110 0.00024 2.68909 R14 2.03791 0.00025 0.00100 -0.00095 0.00005 2.03796 R15 2.70631 0.00117 0.00431 -0.00667 -0.00236 2.70395 R16 1.83548 -0.00004 0.00012 -0.00007 0.00005 1.83552 R17 1.83453 0.00050 0.00032 0.00015 0.00047 1.83500 R18 2.51232 0.00146 0.00276 -0.00232 0.00044 2.51276 R19 2.31733 -0.00037 -0.00249 0.00493 0.00243 2.31977 R20 2.72291 -0.00061 -0.00156 0.00238 0.00082 2.72372 R21 2.06338 0.00000 0.00015 -0.00022 -0.00007 2.06331 R22 2.06608 -0.00005 0.00005 -0.00029 -0.00024 2.06585 R23 2.05893 0.00011 0.00038 -0.00053 -0.00015 2.05878 R24 2.90156 -0.00034 0.00209 -0.00534 -0.00327 2.89829 R25 2.07116 0.00035 0.00023 0.00036 0.00059 2.07174 R26 2.69713 -0.00194 -0.00103 -0.00014 -0.00120 2.69594 R27 2.88888 -0.00122 0.00010 -0.00379 -0.00369 2.88520 R28 2.89633 -0.00065 -0.00314 0.00423 0.00110 2.89743 R29 2.07828 -0.00026 -0.00020 0.00037 0.00017 2.07844 R30 2.66895 0.00217 0.00307 -0.00320 -0.00014 2.66881 R31 2.63839 0.00015 -0.00117 0.00505 0.00388 2.64227 R32 2.94958 0.00007 -0.00020 -0.00100 -0.00116 2.94842 R33 2.08163 -0.00021 -0.00058 0.00063 0.00006 2.08168 R34 2.66281 0.00090 0.00172 -0.00212 -0.00040 2.66241 R35 2.93347 0.00048 0.00150 -0.00178 -0.00027 2.93320 R36 2.07076 0.00007 -0.00037 0.00086 0.00049 2.07126 R37 2.69073 0.00061 -0.00003 0.00118 0.00115 2.69189 R38 2.06951 -0.00021 -0.00050 0.00028 -0.00022 2.06930 R39 2.72259 -0.00065 -0.00167 0.00357 0.00190 2.72449 R40 1.84809 0.00034 0.00024 -0.00039 -0.00014 1.84794 R41 1.83025 0.00016 0.00019 -0.00018 0.00001 1.83025 R42 2.54438 0.00096 -0.00008 0.00214 0.00206 2.54644 R43 2.28339 0.00024 0.00040 -0.00066 -0.00026 2.28314 R44 2.73749 -0.00041 -0.00035 -0.00053 -0.00089 2.73660 R45 2.91130 -0.00181 -0.00085 0.00026 -0.00061 2.91069 R46 2.08280 -0.00031 -0.00051 0.00057 0.00006 2.08286 R47 2.69926 -0.00144 0.00009 -0.00101 -0.00092 2.69834 R48 2.90159 -0.00142 -0.00056 0.00001 -0.00056 2.90103 R49 2.92159 0.00042 0.00034 -0.00154 -0.00123 2.92036 R50 2.05579 -0.00036 -0.00069 0.00060 -0.00009 2.05570 R51 2.72324 0.00017 0.00038 0.00171 0.00209 2.72533 R52 2.64933 -0.00051 0.00132 -0.00087 0.00045 2.64979 R53 2.95493 0.00031 0.00045 -0.00318 -0.00271 2.95221 R54 2.08138 0.00003 0.00030 -0.00059 -0.00029 2.08109 R55 2.67753 -0.00019 -0.00114 0.00206 0.00092 2.67845 R56 2.89094 0.00230 0.00166 0.00098 0.00268 2.89363 R57 2.07531 -0.00016 -0.00012 -0.00012 -0.00024 2.07507 R58 2.69683 0.00066 0.00058 -0.00032 0.00027 2.69710 R59 2.06040 -0.00028 0.00001 -0.00081 -0.00080 2.05960 R60 2.70597 0.00014 -0.00085 0.00360 0.00274 2.70872 R61 1.83981 0.00064 0.00100 -0.00112 -0.00011 1.83970 R62 1.83337 0.00064 0.00034 0.00028 0.00062 1.83399 R63 2.55140 0.00240 0.00288 -0.00100 0.00188 2.55329 R64 2.28007 0.00078 0.00058 -0.00046 0.00012 2.28019 R65 6.77405 0.00010 -0.04403 0.09773 0.05370 6.82775 R66 2.73176 0.00070 0.00064 -0.00039 0.00025 2.73201 R67 2.06917 -0.00017 -0.00025 0.00019 -0.00006 2.06911 R68 2.05962 0.00007 0.00005 0.00015 0.00020 2.05982 R69 2.06052 -0.00003 -0.00050 0.00099 0.00049 2.06101 R70 2.90425 -0.00047 -0.00194 0.00331 0.00138 2.90562 R71 2.08014 -0.00021 -0.00019 -0.00005 -0.00025 2.07989 R72 2.70059 0.00010 0.00063 -0.00179 -0.00116 2.69943 R73 2.89705 -0.00058 0.00035 -0.00252 -0.00217 2.89489 R74 2.90499 0.00004 0.00020 -0.00161 -0.00141 2.90358 R75 2.07001 -0.00007 0.00007 -0.00034 -0.00027 2.06974 R76 2.66847 0.00071 0.00114 -0.00151 -0.00036 2.66811 R77 2.67525 0.00004 -0.00028 0.00053 0.00025 2.67549 R78 2.90499 -0.00078 -0.00294 0.00425 0.00131 2.90630 R79 2.06293 -0.00051 0.00037 -0.00231 -0.00193 2.06100 R80 2.68172 0.00107 0.00019 0.00160 0.00179 2.68351 R81 2.90999 0.00034 0.00173 -0.00127 0.00045 2.91044 R82 2.07561 -0.00004 0.00007 -0.00033 -0.00025 2.07536 R83 2.70215 -0.00023 -0.00030 -0.00040 -0.00070 2.70144 R84 2.07301 -0.00008 0.00053 -0.00131 -0.00078 2.07223 R85 1.83406 0.00033 0.00022 0.00014 0.00036 1.83443 R86 1.83946 0.00043 0.00028 0.00029 0.00056 1.84002 R87 1.84206 0.00056 -0.00003 0.00050 0.00047 1.84253 R88 2.52097 0.00024 -0.00020 0.00098 0.00078 2.52175 R89 2.29255 0.00027 0.00091 -0.00180 -0.00089 2.29166 R90 2.73020 -0.00035 -0.00054 0.00005 -0.00048 2.72971 R91 2.06447 0.00000 0.00000 0.00004 0.00005 2.06451 R92 2.05815 0.00005 0.00005 0.00008 0.00013 2.05829 R93 2.06419 0.00004 0.00006 0.00000 0.00006 2.06425 R94 2.06075 -0.00025 -0.00017 -0.00033 -0.00050 2.06025 R95 2.06171 0.00006 0.00020 -0.00024 -0.00004 2.06167 R96 2.06540 -0.00009 -0.00032 0.00054 0.00022 2.06562 A1 2.11286 0.00038 -0.00120 0.00489 0.00396 2.11682 A2 2.30060 -0.00145 -0.00403 0.00192 -0.00223 2.29837 A3 1.86970 0.00107 0.00516 -0.00684 -0.00180 1.86790 A4 1.92085 -0.00043 -0.00240 0.00184 -0.00059 1.92026 A5 1.88310 -0.00024 -0.00520 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-1.23096 D178 2.91423 0.00050 0.00529 -0.01070 -0.00547 2.90877 D179 0.85379 -0.00028 0.00319 -0.00888 -0.00570 0.84810 D180 -3.11053 0.00063 -0.04295 0.07319 0.03026 -3.08027 D181 -1.06856 0.00095 -0.04401 0.07773 0.03371 -1.03485 D182 1.10927 0.00033 -0.04334 0.07792 0.03459 1.14385 D183 0.56243 0.00081 -0.01642 0.02415 0.00773 0.57016 D184 -2.61501 0.00007 -0.01722 0.03086 0.01364 -2.60138 D185 2.04790 -0.00144 -0.01089 0.01695 0.00607 2.05396 D186 1.14449 0.00020 -0.07064 0.15376 0.08312 1.22761 D187 -3.09661 0.00036 -0.06937 0.15233 0.08296 -3.01365 D188 -1.00142 -0.00003 -0.06866 0.14792 0.07925 -0.92217 D189 -3.06426 -0.00015 -0.00316 0.01524 0.01208 -3.05218 D190 1.08303 0.00033 0.00103 0.00296 0.00399 1.08702 D191 -0.99923 0.00015 0.00008 0.00619 0.00627 -0.99295 D192 1.11242 -0.00007 -0.00387 0.01688 0.01302 1.12544 D193 -1.02347 0.00041 0.00032 0.00460 0.00493 -1.01854 D194 -3.10573 0.00023 -0.00062 0.00783 0.00722 -3.09851 D195 -1.00800 -0.00034 0.00016 0.00493 0.00510 -1.00291 D196 3.13929 0.00013 0.00435 -0.00735 -0.00300 3.13629 D197 1.05703 -0.00004 0.00340 -0.00411 -0.00071 1.05632 D198 1.00827 -0.00015 0.00097 -0.00179 -0.00082 1.00746 D199 -1.08576 -0.00010 -0.00074 0.00184 0.00110 -1.08466 D200 -3.12241 -0.00004 -0.00035 0.00309 0.00275 -3.11966 D201 2.87175 -0.00053 0.02665 -0.08215 -0.05547 2.81628 D202 -0.34124 0.00048 0.02929 -0.05038 -0.02111 -0.36235 D203 -1.34165 -0.00057 0.02994 -0.09175 -0.06178 -1.40343 D204 1.72855 0.00043 0.03258 -0.05998 -0.02742 1.70112 D205 0.72296 -0.00050 0.02858 -0.09046 -0.06186 0.66110 D206 -2.49003 0.00050 0.03123 -0.05870 -0.02750 -2.51753 D207 2.97160 -0.00002 -0.00074 0.00256 0.00182 2.97342 D208 0.90597 0.00006 0.00126 -0.00005 0.00120 0.90718 D209 -1.13966 -0.00007 0.00038 0.00345 0.00383 -1.13583 D210 0.93940 0.00003 -0.00112 0.00422 0.00311 0.94251 D211 -1.12623 0.00011 0.00088 0.00161 0.00249 -1.12374 D212 3.11133 -0.00002 0.00000 0.00512 0.00511 3.11644 D213 -1.21021 -0.00016 -0.00012 0.00107 0.00096 -1.20926 D214 3.00734 -0.00008 0.00188 -0.00154 0.00034 3.00768 D215 0.96171 -0.00021 0.00100 0.00197 0.00297 0.96468 D216 -0.95490 -0.00011 -0.00010 -0.00209 -0.00219 -0.95710 D217 -3.05557 0.00001 -0.00024 -0.00054 -0.00078 -3.05635 D218 1.12219 -0.00012 -0.00082 -0.00072 -0.00155 1.12064 D219 -2.96302 0.00007 0.00130 -0.00092 0.00038 -2.96264 D220 -0.85999 -0.00009 0.00140 -0.00190 -0.00051 -0.86050 D221 1.17975 0.00013 0.00169 -0.00097 0.00072 1.18047 D222 -1.01307 0.00016 0.00366 -0.00430 -0.00062 -1.01369 D223 1.00526 0.00016 0.00739 -0.01105 -0.00365 1.00161 D224 3.09590 0.00035 0.00586 -0.00803 -0.00216 3.09374 D225 1.05166 -0.00009 0.00168 -0.00210 -0.00042 1.05124 D226 3.06999 -0.00008 0.00541 -0.00885 -0.00344 3.06654 D227 -1.12256 0.00010 0.00388 -0.00584 -0.00196 -1.12452 D228 3.10201 -0.00033 0.00129 -0.00410 -0.00281 3.09920 D229 -1.16284 -0.00032 0.00502 -0.01085 -0.00584 -1.16868 D230 0.92779 -0.00014 0.00349 -0.00784 -0.00435 0.92344 D231 -0.77843 -0.00006 0.00096 -0.00659 -0.00563 -0.78405 D232 1.35999 0.00009 0.00361 -0.00738 -0.00377 1.35621 D233 -2.84814 -0.00008 0.00168 -0.00609 -0.00440 -2.85253 D234 -0.98303 -0.00055 0.00008 -0.00916 -0.00908 -0.99211 D235 1.04762 -0.00014 -0.00279 -0.00231 -0.00510 1.04253 D236 3.12500 0.00005 -0.00238 -0.00580 -0.00819 3.11681 D237 -3.02653 -0.00054 -0.00207 -0.00686 -0.00892 -3.03545 D238 -0.99588 -0.00013 -0.00493 -0.00001 -0.00494 -1.00082 D239 1.08149 0.00007 -0.00453 -0.00351 -0.00803 1.07346 D240 1.18958 -0.00084 -0.00586 0.00078 -0.00507 1.18451 D241 -3.06295 -0.00043 -0.00872 0.00763 -0.00109 -3.06404 D242 -0.98558 -0.00023 -0.00831 0.00413 -0.00418 -0.98976 D243 -1.47052 0.00003 -0.03120 0.07168 0.04048 -1.43005 D244 2.66561 0.00003 -0.02854 0.06601 0.03748 2.70309 D245 0.62112 -0.00003 -0.03328 0.07630 0.04303 0.66415 D246 3.09468 0.00048 0.00661 0.00518 0.01186 3.10655 D247 0.02578 -0.00051 0.00371 -0.02655 -0.02293 0.00285 D248 1.06974 -0.00002 -0.00206 0.00371 0.00165 1.07139 D249 -3.12865 0.00001 -0.00217 0.00406 0.00189 -3.12676 D250 -1.03926 0.00000 -0.00238 0.00434 0.00196 -1.03731 Item Value Threshold Converged? Maximum Force 0.005706 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.381071 0.001800 NO RMS Displacement 0.068343 0.001200 NO Predicted change in Energy=-8.468647D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:00:26 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.456645 0.263899 2.502895 2 6 0 -4.092233 -0.650272 0.368193 3 6 0 -5.517896 -0.172507 0.616301 4 6 0 -5.824673 -0.427366 2.113664 5 6 0 -4.671596 -0.029744 3.002932 6 1 0 -6.218858 -0.759731 0.012574 7 1 0 -6.690318 0.201863 2.371467 8 1 0 -4.873845 -0.040718 4.062185 9 1 0 -3.986796 -1.693143 0.681482 10 8 0 -3.197202 0.169098 1.157832 11 8 0 -3.558475 -0.384345 -0.883815 12 8 0 -5.681240 1.185226 0.265878 13 1 0 -4.827803 1.628726 0.401560 14 8 0 -6.076009 -1.802890 2.377689 15 1 0 -6.976498 -2.014731 2.082463 16 6 0 -2.190329 0.740126 3.163549 17 8 0 -2.026282 0.839142 4.479366 18 8 0 -1.216085 0.978648 2.455822 19 6 0 -3.047468 0.720568 5.489592 20 1 0 -3.884327 1.390207 5.281252 21 1 0 -3.381335 -0.316437 5.580357 22 1 0 -2.554903 1.026416 6.411957 23 6 0 -2.955986 -0.220510 -3.078381 24 6 0 -1.184739 -1.339863 -1.850708 25 6 0 -1.811345 -2.655037 -2.328770 26 6 0 -3.361263 -2.519855 -2.211212 27 6 0 -3.831075 -1.043024 -2.124468 28 1 0 -2.991234 -0.662934 -4.080844 29 1 0 -1.478228 -3.447799 -1.640264 30 1 0 -3.771179 -2.919600 -3.145838 31 1 0 -4.891080 -0.966988 -2.388450 32 1 0 -1.481380 -1.246390 -0.795734 33 8 0 -1.617208 -0.214025 -2.585535 34 8 0 0.209137 -1.251776 -1.784444 35 8 0 -1.467624 -2.985483 -3.654525 36 1 0 -0.557823 -3.341659 -3.613685 37 8 0 -3.922600 -3.282289 -1.146903 38 1 0 -3.220270 -3.539111 -0.531416 39 6 0 -3.482016 1.207329 -3.203388 40 8 0 -2.786775 2.118931 -2.495270 41 8 0 -4.469069 1.455552 -3.854404 42 6 0 1.931698 0.090300 -2.798518 43 6 0 2.675826 -1.006991 -0.760365 44 6 0 3.064338 -2.128835 -1.749680 45 6 0 2.023160 -2.337398 -2.895567 46 6 0 1.045912 -1.160043 -2.954918 47 1 0 2.845675 -0.060911 -3.395699 48 1 0 3.129842 -3.056762 -1.160240 49 1 0 2.599166 -2.358922 -3.830199 50 1 0 0.457013 -1.135905 -3.871700 51 1 0 1.853757 -1.337091 -0.129013 52 8 0 2.280159 0.213332 -1.419263 53 8 0 3.795870 -0.668910 0.012543 54 8 0 4.303280 -1.828838 -2.369333 55 1 0 4.919624 -1.608144 -1.648797 56 8 0 1.250304 -3.529976 -2.763370 57 1 0 1.827430 -4.290873 -2.936121 58 6 0 1.309986 1.411252 -3.273141 59 8 0 1.922181 2.554710 -2.894584 60 8 0 0.299114 1.455568 -3.930497 61 6 0 3.356369 2.614716 -2.722533 62 1 0 3.842128 2.549361 -3.701627 63 1 0 3.550750 3.597589 -2.293237 64 1 0 3.719253 1.830962 -2.056549 65 6 0 5.009865 -0.136168 1.971677 66 6 0 4.352495 2.169467 1.897335 67 6 0 2.939523 1.793530 1.425072 68 6 0 2.599097 0.388399 1.949475 69 6 0 3.649757 -0.614573 1.437432 70 1 0 4.978614 -0.166153 3.071456 71 1 0 2.928454 1.774655 0.334657 72 1 0 2.686404 0.390548 3.044231 73 1 0 3.434073 -1.617660 1.824441 74 1 0 4.700592 3.085401 1.407961 75 8 0 5.305580 1.192071 1.537071 76 8 0 4.250737 2.351580 3.297690 77 1 0 5.076630 2.747272 3.619653 78 8 0 1.976187 2.760782 1.816172 79 1 0 2.159062 2.979242 2.747256 80 8 0 1.269897 -0.006173 1.601431 81 1 0 0.653211 0.388884 2.245090 82 6 0 6.146451 -1.064594 1.532426 83 8 0 7.336754 -0.470376 1.636574 84 8 0 5.967571 -2.210005 1.176532 85 6 0 8.474827 -1.287902 1.285827 86 1 0 8.408453 -1.599708 0.240880 87 1 0 9.344547 -0.651579 1.444045 88 1 0 8.517183 -2.172700 1.925026 89 6 0 -3.271890 3.475883 -2.638360 90 1 0 -2.562672 4.098823 -2.092857 91 1 0 -3.299718 3.757281 -3.692064 92 1 0 -4.276374 3.562441 -2.216051 93 19 0 -0.581676 1.213587 -0.201177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0737523 0.0382112 0.0321177 Leave Link 202 at Thu Oct 23 08:00:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9308.7545114858 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:00:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.83D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 822 825 826 827 827 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:00:29 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:00:30 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.010545 0.004218 0.002392 Rot= 0.999999 0.001233 0.000470 0.000494 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82676736820 Leave Link 401 at Thu Oct 23 08:00:50 2014, MaxMem= 1048576000 cpu: 158.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01762783488 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01762783488 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.65D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.921 Goal= None Shift= 0.000 GapD= 0.921 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.54D-04 MaxDP=1.55D-02 OVMax= 2.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-04 CP: 1.00D+00 E= -3496.04781810933 Delta-E= -0.030190274452 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04781810933 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-04 BMatP= 1.65D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: -0.345D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.344D-01 0.103D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.18D-05 MaxDP=1.03D-02 DE=-3.02D-02 OVMax= 1.37D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.08D-05 CP: 1.00D+00 1.05D+00 E= -3496.04686904034 Delta-E= 0.000949068997 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04781810933 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-03 BMatP= 5.45D-04 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 Coeff-Com: -0.521D-01 0.712D+00 0.340D+00 Coeff-En: 0.000D+00 0.715D+00 0.285D+00 Coeff: -0.120D-01 0.715D+00 0.297D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=7.76D-03 DE= 9.49D-04 OVMax= 9.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 1.07D+00 4.30D-01 E= -3496.04843975437 Delta-E= -0.001570714037 Rises=F Damp=F DIIS: error= 9.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04843975437 IErMin= 4 ErrMin= 9.03D-05 ErrMax= 9.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 5.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.254D+00 0.111D+00 0.657D+00 Coeff: -0.230D-01 0.254D+00 0.111D+00 0.657D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=7.79D-04 DE=-1.57D-03 OVMax= 6.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.76D-06 CP: 1.00D+00 1.08D+00 4.12D-01 7.70D-01 E= -3496.04845038998 Delta-E= -0.000010635607 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04845038998 IErMin= 5 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-06 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.559D-01 0.194D-01 0.400D+00 0.532D+00 Coeff: -0.653D-02 0.559D-01 0.194D-01 0.400D+00 0.532D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=3.50D-04 DE=-1.06D-05 OVMax= 3.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.08D+00 4.12D-01 8.71D-01 6.77D-01 E= -3496.04845624304 Delta-E= -0.000005853062 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04845624304 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 7.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03-0.405D-03-0.208D-02 0.110D+00 0.228D+00 0.665D+00 Coeff: -0.639D-03-0.405D-03-0.208D-02 0.110D+00 0.228D+00 0.665D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=8.01D-05 DE=-5.85D-06 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.69D-07 CP: 1.00D+00 1.08D+00 4.15D-01 8.87D-01 7.11D-01 CP: 7.33D-01 E= -3496.04845644545 Delta-E= -0.000000202403 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04845644545 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 3.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.613D-02-0.321D-02 0.255D-01 0.822D-01 0.392D+00 Coeff-Com: 0.510D+00 Coeff: 0.268D-03-0.613D-02-0.321D-02 0.255D-01 0.822D-01 0.392D+00 Coeff: 0.510D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=4.15D-05 DE=-2.02D-07 OVMax= 6.24D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.08D+00 4.15D-01 8.88D-01 7.19D-01 CP: 7.84D-01 6.20D-01 E= -3496.04845649655 Delta-E= -0.000000051101 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04845649655 IErMin= 8 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 7.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.397D-02-0.184D-02 0.228D-02 0.235D-01 0.166D+00 Coeff-Com: 0.327D+00 0.487D+00 Coeff: 0.252D-03-0.397D-02-0.184D-02 0.228D-02 0.235D-01 0.166D+00 Coeff: 0.327D+00 0.487D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.04D-05 DE=-5.11D-08 OVMax= 2.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.00D-08 CP: 1.00D+00 1.08D+00 4.15D-01 8.88D-01 7.21D-01 CP: 7.99D-01 6.66D-01 6.47D-01 E= -3496.04845650497 Delta-E= -0.000000008426 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04845650497 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.130D-02-0.556D-03-0.260D-02 0.553D-03 0.336D-01 Coeff-Com: 0.108D+00 0.282D+00 0.581D+00 Coeff: 0.101D-03-0.130D-02-0.556D-03-0.260D-02 0.553D-03 0.336D-01 Coeff: 0.108D+00 0.282D+00 0.581D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=4.33D-06 DE=-8.43D-09 OVMax= 5.50D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.08D+00 4.15D-01 8.88D-01 7.22D-01 CP: 8.02D-01 6.87D-01 7.11D-01 7.37D-01 E= -3496.04845650588 Delta-E= -0.000000000904 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04845650588 IErMin=10 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-04-0.137D-03-0.464D-04-0.157D-02-0.264D-02-0.383D-02 Coeff-Com: 0.141D-01 0.845D-01 0.300D+00 0.609D+00 Coeff: 0.185D-04-0.137D-03-0.464D-04-0.157D-02-0.264D-02-0.383D-02 Coeff: 0.141D-01 0.845D-01 0.300D+00 0.609D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.56D-06 DE=-9.04D-10 OVMax= 2.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.08D+00 4.15D-01 8.88D-01 7.22D-01 CP: 8.02D-01 6.90D-01 7.29D-01 7.88D-01 7.35D-01 E= -3496.04845650599 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04845650599 IErMin=11 ErrMin= 8.37D-08 ErrMax= 8.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-05 0.901D-04 0.449D-04-0.566D-03-0.157D-02-0.649D-02 Coeff-Com: -0.567D-02 0.120D-01 0.973D-01 0.353D+00 0.552D+00 Coeff: -0.221D-05 0.901D-04 0.449D-04-0.566D-03-0.157D-02-0.649D-02 Coeff: -0.567D-02 0.120D-01 0.973D-01 0.353D+00 0.552D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=4.36D-07 DE=-1.11D-10 OVMax= 8.04D-07 SCF Done: E(RB3LYP) = -3496.04845651 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470060953747D+03 PE=-2.678893225599D+04 EE= 1.051406833425D+04 Leave Link 502 at Thu Oct 23 08:06:26 2014, MaxMem= 1048576000 cpu: 2678.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:06:26 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:06:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:07:58 2014, MaxMem= 1048576000 cpu: 729.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.20873023D-01 7.72592301D-02 3.22146741D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001167910 0.000182365 -0.001839277 2 6 0.000372407 -0.001634080 0.002272538 3 6 0.000010617 -0.000943065 -0.000007455 4 6 -0.000227825 0.002060021 -0.000797923 5 6 0.000227283 0.000141277 -0.000124989 6 1 0.000073433 0.000069128 -0.000175079 7 1 0.000227412 -0.000736875 0.000456534 8 1 0.000353095 0.001039224 -0.000230444 9 1 -0.000482081 -0.000197059 -0.000193169 10 8 -0.001317821 0.000546379 0.000135275 11 8 -0.001350159 0.003030310 -0.000437559 12 8 0.000111537 0.000426040 0.000581887 13 1 -0.000395348 0.000530360 -0.000436560 14 8 0.000023963 -0.001228419 0.000205714 15 1 -0.000323800 0.000061106 -0.000081080 16 6 0.003941668 -0.007481538 0.001304838 17 8 -0.002094800 0.003163345 0.000245753 18 8 -0.002135669 0.002184585 0.002641174 19 6 0.001383491 -0.000452724 -0.000189763 20 1 0.000072691 0.000283084 0.000255279 21 1 -0.000192625 0.000205765 -0.000203513 22 1 -0.000085967 -0.000122111 0.000186819 23 6 0.002732963 0.000382144 -0.002005915 24 6 0.002469733 -0.000601326 0.000308976 25 6 -0.001243367 0.000925310 0.000531002 26 6 -0.000159527 -0.000761414 -0.000213960 27 6 -0.000325115 -0.002709116 0.000780395 28 1 0.000349794 0.000055496 -0.000234461 29 1 0.000460353 0.000511989 0.000604290 30 1 0.000377806 0.000133519 -0.000365681 31 1 -0.000009837 0.000274717 0.000326114 32 1 0.000488001 0.000041521 -0.000230847 33 8 -0.001635333 0.000579253 -0.001495386 34 8 -0.000466442 -0.001369116 -0.001021661 35 8 0.000585554 0.000080267 -0.000288304 36 1 0.000893262 0.000083354 -0.000826555 37 8 -0.000642198 0.001951877 0.001240631 38 1 0.000055944 -0.001322793 -0.000648051 39 6 -0.001104275 0.000257133 0.002341409 40 8 0.000317382 0.000515518 -0.000564245 41 8 0.000055736 -0.000176925 -0.000643289 42 6 0.001071080 -0.000350126 -0.000860121 43 6 0.000403895 0.000066442 0.000027866 44 6 0.000100729 -0.000089142 -0.000087026 45 6 -0.000247647 -0.000114195 -0.000336887 46 6 -0.000353580 0.000506936 0.000269576 47 1 -0.000584487 -0.000736323 -0.000112602 48 1 0.000009130 -0.000040487 -0.000014932 49 1 0.000085391 0.000079284 0.000151431 50 1 -0.000573134 -0.000247528 0.000321858 51 1 0.000042461 0.000309976 0.000067134 52 8 -0.000640328 0.001232315 -0.000123996 53 8 -0.000095164 0.000053240 0.000098908 54 8 -0.000234136 -0.000138668 -0.000343292 55 1 0.000426953 0.000038115 0.000463302 56 8 -0.000316447 -0.000249722 0.000262765 57 1 -0.000076540 -0.000273748 0.000026973 58 6 -0.001292779 -0.001545434 0.001151499 59 8 0.000771247 0.000549276 0.000071081 60 8 -0.000327986 -0.000110820 -0.000122470 61 6 0.000097074 0.000368844 -0.000019886 62 1 0.000044672 0.000028948 0.000215427 63 1 0.000226169 0.000028794 0.000184105 64 1 -0.000025459 0.000454572 -0.000043547 65 6 -0.000023193 0.000108014 0.000470265 66 6 -0.000348622 0.000166001 0.000148874 67 6 0.000046257 -0.000364130 0.000424135 68 6 -0.000728324 0.000349640 -0.000749687 69 6 0.000261723 0.000020226 0.000211212 70 1 -0.000178669 -0.000059644 0.000068077 71 1 -0.000016986 -0.000155155 0.000196714 72 1 0.000170010 -0.000021985 0.000132113 73 1 -0.000006687 -0.000034418 0.000235556 74 1 -0.000053731 0.000050654 -0.000018970 75 8 0.000218637 -0.000615270 -0.000179888 76 8 0.000067584 -0.000073621 -0.000033610 77 1 0.000114578 0.000118123 0.000028109 78 8 -0.000648479 -0.000108100 0.000160008 79 1 0.000037257 -0.000032699 0.000032038 80 8 0.000737914 -0.000159701 -0.000701925 81 1 0.000414443 0.000643121 0.000406271 82 6 -0.000377153 0.001111524 -0.001962339 83 8 0.000236811 -0.000550582 0.000492698 84 8 0.000306408 -0.000807775 0.000775552 85 6 -0.000366020 0.000294071 0.000094528 86 1 0.000023523 -0.000035566 -0.000011429 87 1 0.000052845 -0.000043530 -0.000002511 88 1 0.000074516 -0.000042761 -0.000004375 89 6 -0.000270789 -0.000520290 0.000292878 90 1 -0.000021887 -0.000043842 -0.000100112 91 1 0.000294922 0.000085510 -0.000155497 92 1 0.000123151 0.000002028 -0.000000064 93 19 0.001124821 0.000921083 -0.002659250 ------------------------------------------------------------------- Cartesian Forces: Max 0.007481538 RMS 0.000922628 Leave Link 716 at Thu Oct 23 08:07:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018796049 RMS 0.001588546 Search for a local minimum. Step number 29 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15885D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -9.52D-05 DEPred=-8.47D-04 R= 1.12D-01 Trust test= 1.12D-01 RLast= 4.04D-01 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 ITU= 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00244 0.00311 0.00322 0.00340 Eigenvalues --- 0.00456 0.00529 0.00552 0.00617 0.00851 Eigenvalues --- 0.00977 0.00995 0.01055 0.01249 0.01262 Eigenvalues --- 0.01313 0.01365 0.01451 0.01478 0.01500 Eigenvalues --- 0.01515 0.01522 0.01548 0.01558 0.01582 Eigenvalues --- 0.01594 0.01618 0.01632 0.01652 0.01663 Eigenvalues --- 0.01711 0.01752 0.01867 0.01927 0.02069 Eigenvalues --- 0.02099 0.02194 0.02233 0.02330 0.02394 Eigenvalues --- 0.02781 0.02918 0.03051 0.03157 0.03314 Eigenvalues --- 0.03406 0.03564 0.03749 0.03914 0.04145 Eigenvalues --- 0.04255 0.04480 0.04488 0.04551 0.04594 Eigenvalues --- 0.04652 0.04707 0.04733 0.04856 0.04868 Eigenvalues --- 0.04931 0.04976 0.05119 0.05187 0.05229 Eigenvalues --- 0.05373 0.05423 0.05468 0.05542 0.05646 Eigenvalues --- 0.05658 0.05734 0.05921 0.06027 0.06327 Eigenvalues --- 0.06365 0.06490 0.06516 0.06621 0.06692 Eigenvalues --- 0.06829 0.06896 0.06975 0.07091 0.07162 Eigenvalues --- 0.07218 0.07340 0.07461 0.07884 0.07967 Eigenvalues --- 0.07998 0.08158 0.08432 0.08645 0.08881 Eigenvalues --- 0.09139 0.09476 0.09877 0.10155 0.10191 Eigenvalues --- 0.10196 0.10264 0.10337 0.10372 0.10763 Eigenvalues --- 0.10786 0.10798 0.10878 0.10897 0.11337 Eigenvalues --- 0.11836 0.11904 0.12570 0.13194 0.14025 Eigenvalues --- 0.14476 0.14899 0.15159 0.15560 0.15720 Eigenvalues --- 0.15822 0.15914 0.15921 0.15975 0.15985 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16030 0.16036 0.16069 0.16306 0.16332 Eigenvalues --- 0.16625 0.16928 0.17131 0.17455 0.17827 Eigenvalues --- 0.18328 0.18574 0.18815 0.19083 0.19114 Eigenvalues --- 0.19670 0.19828 0.20057 0.20274 0.20424 Eigenvalues --- 0.20997 0.21160 0.21971 0.23192 0.23500 Eigenvalues --- 0.23775 0.24191 0.24684 0.24744 0.24872 Eigenvalues --- 0.24928 0.24976 0.24988 0.25003 0.25008 Eigenvalues --- 0.25212 0.25300 0.25545 0.25812 0.26049 Eigenvalues --- 0.26279 0.26331 0.26377 0.26427 0.26698 Eigenvalues --- 0.26846 0.27255 0.27553 0.28654 0.28841 Eigenvalues --- 0.28956 0.30020 0.30752 0.31034 0.31135 Eigenvalues --- 0.31197 0.31476 0.31488 0.31567 0.31577 Eigenvalues --- 0.31615 0.31672 0.31704 0.31719 0.31790 Eigenvalues --- 0.31825 0.31951 0.31997 0.32026 0.32072 Eigenvalues --- 0.32117 0.32356 0.33112 0.33181 0.33480 Eigenvalues --- 0.33613 0.33718 0.33996 0.34160 0.34166 Eigenvalues --- 0.34183 0.34223 0.34239 0.34295 0.34380 Eigenvalues --- 0.34397 0.34465 0.36339 0.38362 0.39413 Eigenvalues --- 0.39537 0.40192 0.40610 0.40803 0.40910 Eigenvalues --- 0.41158 0.42061 0.42353 0.42659 0.43354 Eigenvalues --- 0.43484 0.43652 0.43974 0.44072 0.44246 Eigenvalues --- 0.44302 0.44406 0.44808 0.44970 0.45319 Eigenvalues --- 0.45545 0.45808 0.45972 0.46413 0.49105 Eigenvalues --- 0.49737 0.51061 0.52790 0.53211 0.55145 Eigenvalues --- 0.55608 0.56512 0.56951 0.57485 0.57586 Eigenvalues --- 0.57656 0.57840 0.58017 0.58221 0.59036 Eigenvalues --- 0.69811 0.97206 0.97600 0.97954 1.00972 Eigenvalues --- 1.03172 1.51065 8.17327 RFO step: Lambda=-1.96991770D-03 EMin= 1.76990065D-03 Quartic linear search produced a step of -0.44825. Iteration 1 RMS(Cart)= 0.08840520 RMS(Int)= 0.00073539 Iteration 2 RMS(Cart)= 0.00252822 RMS(Int)= 0.00002892 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00002891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002891 ITry= 1 IFail=0 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54403 -0.00154 0.00054 -0.00418 -0.00363 2.54040 R2 2.59484 0.00281 0.00097 -0.00629 -0.00531 2.58953 R3 2.84516 0.00190 0.00155 0.00043 0.00198 2.84714 R4 2.87979 0.00099 0.00104 -0.00002 0.00102 2.88082 R5 2.06737 0.00009 0.00105 -0.00251 -0.00146 2.06591 R6 2.73585 0.00197 -0.00082 -0.00095 -0.00176 2.73409 R7 2.62062 0.00461 -0.00177 0.01611 0.01434 2.63496 R8 2.92826 -0.00091 0.00047 -0.00021 0.00024 2.92850 R9 2.07067 0.00001 -0.00033 0.00123 0.00090 2.07157 R10 2.66774 0.00091 0.00013 0.00287 0.00301 2.67075 R11 2.85248 -0.00156 -0.00036 0.00259 0.00221 2.85469 R12 2.08019 -0.00049 0.00031 -0.00247 -0.00216 2.07803 R13 2.68909 0.00121 -0.00011 0.00395 0.00384 2.69293 R14 2.03796 -0.00030 -0.00002 0.00104 0.00101 2.03898 R15 2.70395 0.00302 0.00106 0.00262 0.00368 2.70763 R16 1.83552 -0.00017 -0.00002 -0.00081 -0.00083 1.83469 R17 1.83500 0.00031 -0.00021 0.00078 0.00057 1.83557 R18 2.51276 0.00041 -0.00020 0.00627 0.00607 2.51883 R19 2.31977 -0.00279 -0.00109 -0.00094 -0.00203 2.31773 R20 2.72372 -0.00079 -0.00037 -0.00337 -0.00374 2.71998 R21 2.06331 0.00007 0.00003 0.00031 0.00034 2.06365 R22 2.06585 -0.00015 0.00011 -0.00017 -0.00007 2.06578 R23 2.05878 0.00008 0.00007 0.00061 0.00067 2.05945 R24 2.89829 0.00455 0.00147 0.00388 0.00536 2.90365 R25 2.07174 0.00018 -0.00026 0.00261 0.00235 2.07409 R26 2.69594 -0.00070 0.00054 -0.00651 -0.00591 2.69002 R27 2.88520 0.00022 0.00165 -0.00726 -0.00560 2.87959 R28 2.89743 -0.00101 -0.00049 -0.00245 -0.00299 2.89444 R29 2.07844 -0.00035 -0.00008 -0.00056 -0.00063 2.07781 R30 2.66881 0.00012 0.00006 0.00792 0.00800 2.67680 R31 2.64227 -0.00097 -0.00174 -0.00004 -0.00178 2.64049 R32 2.94842 0.00085 0.00052 0.00062 0.00109 2.94951 R33 2.08168 0.00015 -0.00003 0.00020 0.00017 2.08186 R34 2.66241 0.00137 0.00018 0.00410 0.00428 2.66669 R35 2.93320 -0.00037 0.00012 0.00097 0.00109 2.93430 R36 2.07126 0.00012 -0.00022 0.00139 0.00117 2.07242 R37 2.69189 0.00034 -0.00052 0.00071 0.00020 2.69208 R38 2.06930 -0.00005 0.00010 -0.00022 -0.00012 2.06917 R39 2.72449 0.00079 -0.00085 -0.00161 -0.00246 2.72203 R40 1.84794 0.00077 0.00006 -0.00017 -0.00010 1.84784 R41 1.83025 -0.00002 0.00000 -0.00015 -0.00016 1.83010 R42 2.54644 -0.00003 -0.00092 0.00524 0.00431 2.55076 R43 2.28314 0.00026 0.00011 0.00013 0.00025 2.28338 R44 2.73660 -0.00049 0.00040 -0.00373 -0.00333 2.73327 R45 2.91069 0.00052 0.00027 -0.00175 -0.00148 2.90921 R46 2.08286 -0.00032 -0.00003 -0.00075 -0.00077 2.08208 R47 2.69834 0.00056 0.00041 -0.00101 -0.00059 2.69775 R48 2.90103 0.00073 0.00025 -0.00425 -0.00400 2.89702 R49 2.92036 0.00021 0.00055 0.00223 0.00279 2.92314 R50 2.05570 -0.00009 0.00004 -0.00017 -0.00013 2.05556 R51 2.72533 0.00077 -0.00094 0.00485 0.00392 2.72924 R52 2.64979 0.00007 -0.00020 0.00147 0.00126 2.65105 R53 2.95221 0.00016 0.00122 0.00133 0.00254 2.95476 R54 2.08109 0.00003 0.00013 0.00020 0.00033 2.08142 R55 2.67845 0.00010 -0.00041 0.00024 -0.00017 2.67827 R56 2.89363 0.00006 -0.00120 0.00396 0.00275 2.89638 R57 2.07507 -0.00008 0.00011 0.00017 0.00028 2.07535 R58 2.69710 0.00067 -0.00012 0.00059 0.00047 2.69757 R59 2.05960 0.00003 0.00036 -0.00043 -0.00007 2.05953 R60 2.70872 0.00021 -0.00123 0.00254 0.00131 2.71003 R61 1.83970 0.00062 0.00005 0.00091 0.00096 1.84066 R62 1.83399 0.00016 -0.00028 0.00070 0.00042 1.83441 R63 2.55329 0.00183 -0.00084 0.00938 0.00854 2.56182 R64 2.28019 0.00034 -0.00006 0.00199 0.00193 2.28212 R65 6.82775 -0.00290 -0.02407 -0.06541 -0.08949 6.73827 R66 2.73201 0.00041 -0.00011 0.00103 0.00092 2.73293 R67 2.06911 -0.00018 0.00003 -0.00082 -0.00079 2.06831 R68 2.05982 0.00014 -0.00009 0.00073 0.00064 2.06046 R69 2.06101 -0.00036 -0.00022 -0.00003 -0.00025 2.06076 R70 2.90562 -0.00036 -0.00062 -0.00039 -0.00101 2.90461 R71 2.07989 0.00008 0.00011 0.00010 0.00021 2.08011 R72 2.69943 -0.00006 0.00052 -0.00197 -0.00143 2.69800 R73 2.89489 0.00018 0.00097 -0.00284 -0.00187 2.89302 R74 2.90358 -0.00001 0.00063 -0.00071 -0.00008 2.90350 R75 2.06974 0.00003 0.00012 0.00046 0.00058 2.07032 R76 2.66811 0.00062 0.00016 0.00087 0.00105 2.66916 R77 2.67549 -0.00001 -0.00011 -0.00028 -0.00039 2.67510 R78 2.90630 -0.00126 -0.00059 -0.00094 -0.00155 2.90475 R79 2.06100 -0.00019 0.00087 -0.00161 -0.00075 2.06025 R80 2.68351 0.00037 -0.00080 0.00211 0.00131 2.68482 R81 2.91044 -0.00018 -0.00020 0.00406 0.00384 2.91428 R82 2.07536 0.00015 0.00011 0.00072 0.00084 2.07620 R83 2.70144 -0.00113 0.00032 -0.00261 -0.00229 2.69915 R84 2.07223 0.00012 0.00035 0.00018 0.00053 2.07276 R85 1.83443 0.00015 -0.00016 0.00021 0.00005 1.83448 R86 1.84002 0.00003 -0.00025 0.00053 0.00027 1.84029 R87 1.84253 0.00027 -0.00021 0.00126 0.00105 1.84357 R88 2.52175 -0.00010 -0.00035 0.00190 0.00155 2.52330 R89 2.29166 0.00049 0.00040 0.00031 0.00071 2.29237 R90 2.72971 -0.00029 0.00022 -0.00303 -0.00281 2.72690 R91 2.06451 0.00002 -0.00002 0.00020 0.00018 2.06470 R92 2.05829 0.00002 -0.00006 0.00046 0.00040 2.05869 R93 2.06425 0.00003 -0.00003 0.00034 0.00032 2.06457 R94 2.06025 -0.00009 0.00022 -0.00095 -0.00072 2.05953 R95 2.06167 0.00016 0.00002 0.00055 0.00057 2.06223 R96 2.06562 -0.00011 -0.00010 -0.00027 -0.00036 2.06526 A1 2.11682 0.00003 -0.00178 0.00619 0.00439 2.12121 A2 2.29837 -0.00592 0.00100 -0.01816 -0.01722 2.28115 A3 1.86790 0.00589 0.00081 0.01168 0.01242 1.88032 A4 1.92026 0.00082 0.00027 -0.00303 -0.00276 1.91750 A5 1.88823 -0.00060 -0.00230 0.00570 0.00340 1.89162 A6 2.03414 -0.00457 0.00025 0.00073 0.00096 2.03510 A7 1.90047 -0.00085 0.00151 0.00128 0.00280 1.90327 A8 1.98695 0.00029 0.00005 -0.00417 -0.00412 1.98282 A9 1.71726 0.00544 0.00014 0.00088 0.00102 1.71828 A10 1.86604 0.00070 -0.00186 0.00148 -0.00036 1.86568 A11 1.91851 -0.00001 0.00267 -0.00529 -0.00261 1.91590 A12 1.94911 -0.00011 -0.00111 0.01056 0.00945 1.95856 A13 1.89402 -0.00089 -0.00100 0.00722 0.00621 1.90023 A14 1.95534 0.00025 0.00255 -0.00909 -0.00654 1.94881 A15 1.88035 0.00003 -0.00118 -0.00489 -0.00606 1.87429 A16 1.95489 0.00037 0.00061 -0.00492 -0.00432 1.95057 A17 1.86291 0.00042 -0.00075 0.01245 0.01171 1.87462 A18 1.95330 -0.00036 -0.00026 -0.00289 -0.00316 1.95014 A19 1.88827 0.00016 -0.00028 0.00215 0.00188 1.89016 A20 1.85485 -0.00037 0.00015 0.00113 0.00126 1.85611 A21 1.95002 -0.00021 0.00056 -0.00824 -0.00767 1.94234 A22 2.12708 0.00091 0.00094 -0.00129 -0.00039 2.12669 A23 2.13683 -0.00102 -0.00008 -0.00742 -0.00755 2.12928 A24 2.01829 0.00011 -0.00092 0.00951 0.00854 2.02683 A25 2.04490 -0.00117 -0.00339 0.00393 0.00059 2.04549 A26 2.24107 -0.01880 -0.00554 -0.00254 -0.00808 2.23299 A27 1.87843 0.00137 -0.00192 0.01337 0.01145 1.88987 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0.00103 2.80447 D128 0.65341 -0.00127 0.00185 -0.00397 -0.00213 0.65128 D129 0.76637 -0.00049 -0.00503 0.00619 0.00114 0.76750 D130 -1.28303 -0.00004 -0.00649 0.01003 0.00355 -1.27949 D131 2.97209 0.00059 -0.00846 0.00361 -0.00485 2.96724 D132 2.89802 0.00075 0.00121 0.00085 0.00206 2.90008 D133 -0.21280 0.00010 0.00397 0.00245 0.00642 -0.20638 D134 1.32671 0.00081 0.00067 0.00677 0.00744 1.33415 D135 -1.28636 -0.00040 0.00117 0.00321 0.00439 -1.28197 D136 1.88601 -0.00105 0.00393 0.00481 0.00875 1.89476 D137 -2.85767 -0.00034 0.00063 0.00914 0.00978 -2.84790 D138 0.77281 0.00004 0.00300 0.00683 0.00982 0.78263 D139 -2.33801 -0.00061 0.00576 0.00843 0.01418 -2.32383 D140 -0.79850 0.00010 0.00247 0.01275 0.01521 -0.78330 D141 1.27096 0.00010 -0.00031 -0.00202 -0.00233 1.26864 D142 -0.81480 -0.00006 0.00166 -0.00290 -0.00124 -0.81604 D143 -2.92052 0.00008 0.00182 -0.00181 0.00001 -2.92051 D144 -0.84400 0.00013 -0.00033 -0.00015 -0.00048 -0.84448 D145 -2.92977 -0.00002 0.00163 -0.00103 0.00061 -2.92916 D146 1.24770 0.00012 0.00179 0.00007 0.00186 1.24956 D147 -2.88586 -0.00011 -0.00120 -0.00116 -0.00236 -2.88821 D148 1.31156 -0.00027 0.00077 -0.00204 -0.00127 1.31029 D149 -0.79416 -0.00013 0.00093 -0.00094 -0.00002 -0.79417 D150 0.30806 0.00052 0.00395 -0.00094 0.00301 0.31107 D151 -1.82280 0.00027 0.00500 -0.00036 0.00464 -1.81816 D152 2.38671 0.00025 0.00792 0.00022 0.00814 2.39485 D153 -2.26834 0.00015 0.02773 0.00623 0.03396 -2.23438 D154 -0.15211 0.00032 0.02715 0.00718 0.03433 -0.11777 D155 1.89139 0.00045 0.02574 0.00513 0.03086 1.92225 D156 0.24062 -0.00085 -0.00237 -0.00413 -0.00650 0.23412 D157 2.28993 -0.00057 -0.00137 -0.00390 -0.00527 2.28466 D158 -1.87323 -0.00043 0.00120 -0.00712 -0.00592 -1.87915 D159 2.30485 -0.00039 -0.00489 -0.00053 -0.00542 2.29943 D160 -1.92902 -0.00011 -0.00389 -0.00030 -0.00419 -1.93322 D161 0.19100 0.00004 -0.00132 -0.00352 -0.00484 0.18616 D162 -1.88426 -0.00046 -0.00480 -0.00294 -0.00773 -1.89199 D163 0.16505 -0.00019 -0.00380 -0.00271 -0.00651 0.15855 D164 2.28508 -0.00004 -0.00122 -0.00593 -0.00715 2.27792 D165 0.87847 0.00007 0.01006 -0.00133 0.00873 0.88721 D166 3.03895 0.00014 0.01107 -0.00210 0.00896 3.04791 D167 -1.17812 -0.00001 0.01093 -0.00376 0.00717 -1.17095 D168 -1.22703 -0.00277 0.00280 0.00711 0.00991 -1.21713 D169 0.76247 0.00106 0.00163 0.00793 0.00956 0.77203 D170 2.90104 -0.00021 0.00485 0.00551 0.01036 2.91139 D171 3.03248 -0.00239 0.00167 0.00677 0.00844 3.04092 D172 -1.26121 0.00144 0.00050 0.00759 0.00809 -1.25311 D173 0.87737 0.00017 0.00372 0.00517 0.00889 0.88625 D174 0.95158 -0.00252 0.00119 0.00608 0.00727 0.95884 D175 2.94108 0.00132 0.00002 0.00690 0.00692 2.94800 D176 -1.20354 0.00004 0.00324 0.00448 0.00771 -1.19582 D177 -1.23096 0.00008 0.00025 -0.00145 -0.00121 -1.23217 D178 2.90877 0.00014 0.00245 0.00019 0.00265 2.91142 D179 0.84810 -0.00018 0.00255 -0.00276 -0.00021 0.84789 D180 -3.08027 -0.00005 -0.01356 -0.01091 -0.02445 -3.10472 D181 -1.03485 -0.00005 -0.01511 0.00301 -0.01212 -1.04698 D182 1.14385 -0.00002 -0.01550 -0.00331 -0.01881 1.12504 D183 0.57016 -0.00131 -0.00347 -0.01096 -0.01442 0.55574 D184 -2.60138 -0.00068 -0.00611 -0.01259 -0.01870 -2.62008 D185 2.05396 0.00161 -0.00272 -0.01065 -0.01338 2.04059 D186 1.22761 -0.00004 -0.03726 0.02302 -0.01424 1.21337 D187 -3.01365 0.00006 -0.03719 0.02561 -0.01157 -3.02522 D188 -0.92217 -0.00020 -0.03553 0.01806 -0.01747 -0.93964 D189 -3.05218 0.00008 -0.00541 0.02225 0.01684 -3.03534 D190 1.08702 -0.00007 -0.00179 0.00841 0.00662 1.09364 D191 -0.99295 0.00003 -0.00281 0.01427 0.01146 -0.98149 D192 1.12544 0.00013 -0.00584 0.02370 0.01789 1.14333 D193 -1.01854 -0.00002 -0.00221 0.00986 0.00766 -1.01087 D194 -3.09851 0.00007 -0.00323 0.01572 0.01251 -3.08601 D195 -1.00291 0.00005 -0.00228 0.01642 0.01414 -0.98877 D196 3.13629 -0.00010 0.00134 0.00257 0.00392 3.14021 D197 1.05632 0.00000 0.00032 0.00844 0.00876 1.06507 D198 1.00746 0.00022 0.00037 0.00483 0.00519 1.01265 D199 -1.08466 0.00025 -0.00049 0.00680 0.00631 -1.07835 D200 -3.11966 0.00016 -0.00123 0.01007 0.00883 -3.11083 D201 2.81628 0.00034 0.02487 -0.03100 -0.00615 2.81013 D202 -0.36235 -0.00051 0.00946 -0.01415 -0.00468 -0.36703 D203 -1.40343 0.00032 0.02769 -0.03620 -0.00852 -1.41195 D204 1.70112 -0.00053 0.01229 -0.01935 -0.00705 1.69408 D205 0.66110 0.00039 0.02773 -0.03829 -0.01057 0.65054 D206 -2.51753 -0.00046 0.01233 -0.02144 -0.00910 -2.52663 D207 2.97342 -0.00002 -0.00082 -0.00648 -0.00732 2.96610 D208 0.90718 0.00009 -0.00054 -0.00708 -0.00761 0.89956 D209 -1.13583 -0.00021 -0.00172 -0.00151 -0.00323 -1.13906 D210 0.94251 -0.00016 -0.00139 -0.00410 -0.00552 0.93698 D211 -1.12374 -0.00005 -0.00112 -0.00470 -0.00582 -1.12955 D212 3.11644 -0.00035 -0.00229 0.00087 -0.00143 3.11501 D213 -1.20926 -0.00002 -0.00043 -0.00654 -0.00699 -1.21625 D214 3.00768 0.00009 -0.00015 -0.00714 -0.00729 3.00040 D215 0.96468 -0.00021 -0.00133 -0.00158 -0.00290 0.96177 D216 -0.95710 -0.00008 0.00098 -0.00636 -0.00538 -0.96248 D217 -3.05635 -0.00004 0.00035 -0.00367 -0.00332 -3.05967 D218 1.12064 0.00008 0.00069 -0.00367 -0.00298 1.11766 D219 -2.96264 0.00005 -0.00017 0.00432 0.00414 -2.95850 D220 -0.86050 0.00002 0.00023 0.00311 0.00333 -0.85716 D221 1.18047 0.00003 -0.00032 0.00256 0.00224 1.18271 D222 -1.01369 0.00022 0.00028 0.02014 0.02043 -0.99326 D223 1.00161 0.00015 0.00163 0.01735 0.01899 1.02060 D224 3.09374 -0.00002 0.00097 0.01899 0.01997 3.11371 D225 1.05124 0.00012 0.00019 0.01885 0.01904 1.07027 D226 3.06654 0.00004 0.00154 0.01606 0.01759 3.08413 D227 -1.12452 -0.00012 0.00088 0.01770 0.01858 -1.10594 D228 3.09920 -0.00006 0.00126 0.01377 0.01504 3.11424 D229 -1.16868 -0.00013 0.00262 0.01098 0.01360 -1.15509 D230 0.92344 -0.00029 0.00195 0.01263 0.01458 0.93802 D231 -0.78405 0.00006 0.00252 -0.00621 -0.00367 -0.78772 D232 1.35621 0.00008 0.00169 0.00329 0.00495 1.36117 D233 -2.85253 -0.00016 0.00197 -0.00030 0.00167 -2.85086 D234 -0.99211 0.00004 0.00407 -0.03655 -0.03249 -1.02460 D235 1.04253 -0.00004 0.00228 -0.02393 -0.02166 1.02087 D236 3.11681 -0.00005 0.00367 -0.02987 -0.02621 3.09059 D237 -3.03545 0.00004 0.00400 -0.03783 -0.03382 -3.06928 D238 -1.00082 -0.00004 0.00221 -0.02521 -0.02299 -1.02380 D239 1.07346 -0.00004 0.00360 -0.03115 -0.02754 1.04592 D240 1.18451 -0.00018 0.00227 -0.03443 -0.03216 1.15235 D241 -3.06404 -0.00026 0.00049 -0.02181 -0.02132 -3.08537 D242 -0.98976 -0.00027 0.00187 -0.02775 -0.02588 -1.01565 D243 -1.43005 0.00038 -0.01814 0.00046 -0.01772 -1.44777 D244 2.70309 0.00001 -0.01680 -0.00549 -0.02226 2.68083 D245 0.66415 0.00004 -0.01929 0.00207 -0.01721 0.64693 D246 3.10655 -0.00041 -0.00532 0.00649 0.00114 3.10769 D247 0.00285 0.00044 0.01028 -0.01076 -0.00045 0.00240 D248 1.07139 -0.00001 -0.00074 -0.00054 -0.00128 1.07011 D249 -3.12676 -0.00001 -0.00085 -0.00072 -0.00156 -3.12833 D250 -1.03731 -0.00001 -0.00088 -0.00157 -0.00245 -1.03976 Item Value Threshold Converged? Maximum Force 0.018796 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.417904 0.001800 NO RMS Displacement 0.088486 0.001200 NO Predicted change in Energy=-1.397981D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:07:58 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457914 0.213837 2.549742 2 6 0 -4.093983 -0.632692 0.390519 3 6 0 -5.509127 -0.121826 0.636216 4 6 0 -5.838506 -0.405639 2.123669 5 6 0 -4.686238 -0.044201 3.031230 6 1 0 -6.216780 -0.671924 0.005081 7 1 0 -6.701034 0.220243 2.394843 8 1 0 -4.899846 -0.032729 4.088794 9 1 0 -4.025122 -1.686474 0.673293 10 8 0 -3.182579 0.136554 1.209593 11 8 0 -3.536271 -0.351471 -0.856122 12 8 0 -5.643594 1.250159 0.324783 13 1 0 -4.789937 1.683944 0.485103 14 8 0 -6.109552 -1.786231 2.350014 15 1 0 -7.012608 -1.975656 2.046518 16 6 0 -2.199999 0.654786 3.252018 17 8 0 -2.085978 0.742092 4.577168 18 8 0 -1.206492 0.909803 2.579567 19 6 0 -3.136877 0.585236 5.548117 20 1 0 -3.964760 1.266543 5.340810 21 1 0 -3.480558 -0.451763 5.587120 22 1 0 -2.675577 0.851604 6.498879 23 6 0 -2.915356 -0.171540 -3.050549 24 6 0 -1.159431 -1.354325 -1.848879 25 6 0 -1.823514 -2.648827 -2.327709 26 6 0 -3.371651 -2.477906 -2.226699 27 6 0 -3.808910 -0.992708 -2.108100 28 1 0 -2.966907 -0.582593 -4.066924 29 1 0 -1.510671 -3.442457 -1.630600 30 1 0 -3.776305 -2.840605 -3.179280 31 1 0 -4.864952 -0.889951 -2.378562 32 1 0 -1.433361 -1.259607 -0.788238 33 8 0 -1.576137 -0.208169 -2.569410 34 8 0 0.236389 -1.304986 -1.808045 35 8 0 -1.471334 -2.992999 -3.650155 36 1 0 -0.574275 -3.379297 -3.603013 37 8 0 -3.971866 -3.254438 -1.194133 38 1 0 -3.288305 -3.573656 -0.586900 39 6 0 -3.411205 1.267862 -3.115891 40 8 0 -2.685474 2.138671 -2.383109 41 8 0 -4.399802 1.555133 -3.748486 42 6 0 1.947087 0.007142 -2.878124 43 6 0 2.684450 -1.005364 -0.795988 44 6 0 3.085668 -2.163858 -1.739227 45 6 0 2.051867 -2.420592 -2.883848 46 6 0 1.066328 -1.251053 -2.984118 47 1 0 2.861749 -0.169089 -3.466580 48 1 0 3.150715 -3.069642 -1.115937 49 1 0 2.631500 -2.470223 -3.815336 50 1 0 0.471736 -1.262202 -3.897422 51 1 0 1.857870 -1.315085 -0.160335 52 8 0 2.287652 0.189392 -1.503785 53 8 0 3.793649 -0.629762 -0.023552 54 8 0 4.329055 -1.883800 -2.359101 55 1 0 4.940685 -1.641442 -1.640825 56 8 0 1.289210 -3.615129 -2.713048 57 1 0 1.871393 -4.378508 -2.856686 58 6 0 1.318503 1.305255 -3.397731 59 8 0 1.928173 2.470169 -3.067448 60 8 0 0.300049 1.318755 -4.046563 61 6 0 3.360774 2.552396 -2.887459 62 1 0 3.860080 2.432149 -3.853986 63 1 0 3.546750 3.559911 -2.514383 64 1 0 3.722738 1.815653 -2.169552 65 6 0 4.975436 -0.082344 1.954819 66 6 0 4.305384 2.217933 1.905122 67 6 0 2.899716 1.843393 1.410608 68 6 0 2.554835 0.426031 1.895271 69 6 0 3.626358 -0.566016 1.399316 70 1 0 4.929111 -0.123173 3.053830 71 1 0 2.903348 1.850226 0.320396 72 1 0 2.609321 0.405349 2.992402 73 1 0 3.412293 -1.569709 1.786447 74 1 0 4.653722 3.143273 1.433236 75 8 0 5.268433 1.251710 1.539077 76 8 0 4.188658 2.377638 3.306833 77 1 0 5.008283 2.775217 3.642288 78 8 0 1.925395 2.797758 1.808611 79 1 0 2.092413 2.999132 2.746652 80 8 0 1.240913 0.031685 1.497494 81 1 0 0.602332 0.395906 2.138828 82 6 0 6.124370 -0.998655 1.525821 83 8 0 7.307994 -0.392003 1.643994 84 8 0 5.962556 -2.145128 1.163945 85 6 0 8.457733 -1.194589 1.303042 86 1 0 8.406829 -1.505781 0.256944 87 1 0 9.318732 -0.548542 1.470745 88 1 0 8.505809 -2.080102 1.941132 89 6 0 -3.114355 3.515759 -2.491353 90 1 0 -2.392299 4.092594 -1.913700 91 1 0 -3.106929 3.831163 -3.536040 92 1 0 -4.122417 3.632054 -2.085532 93 19 0 -0.521364 1.240297 -0.344020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0728769 0.0384633 0.0321460 Leave Link 202 at Thu Oct 23 08:07:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9304.1837557000 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:07:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.81D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 824 826 831 833 833 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:08:01 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:08:02 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.007725 0.001513 -0.009676 Rot= 0.999999 0.001058 -0.000433 -0.000124 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82505511553 Leave Link 401 at Thu Oct 23 08:08:22 2014, MaxMem= 1048576000 cpu: 158.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02805147333 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02805147333 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.918 Goal= None Shift= 0.000 GapD= 0.918 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.16D-04 MaxDP=1.16D-02 OVMax= 1.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 1.00D+00 E= -3496.04829127427 Delta-E= -0.020239800941 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04829127427 IErMin= 2 ErrMin= 4.30D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.560D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.557D-02 0.101D+01 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=7.09D-05 MaxDP=1.10D-02 DE=-2.02D-02 OVMax= 1.36D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.09D-05 CP: 1.00D+00 1.01D+00 E= -3496.04712359105 Delta-E= 0.001167683213 Rises=F Damp=F DIIS: error= 9.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04829127427 IErMin= 2 ErrMin= 4.30D-04 ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 5.49D-04 IDIUse=3 WtCom= 2.46D-01 WtEn= 7.54D-01 Coeff-Com: -0.459D-01 0.708D+00 0.338D+00 Coeff-En: 0.000D+00 0.735D+00 0.265D+00 Coeff: -0.113D-01 0.728D+00 0.283D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=7.07D-03 DE= 1.17D-03 OVMax= 7.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.04D+00 4.69D-01 E= -3496.04882791809 Delta-E= -0.001704327040 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04882791809 IErMin= 4 ErrMin= 9.01D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 5.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.259D+00 0.620D-01 0.700D+00 Coeff: -0.211D-01 0.259D+00 0.620D-01 0.700D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=5.49D-04 DE=-1.70D-03 OVMax= 6.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.38D-06 CP: 1.00D+00 1.06D+00 4.03D-01 7.94D-01 E= -3496.04884853140 Delta-E= -0.000020613303 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04884853140 IErMin= 5 ErrMin= 4.18D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 2.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.682D-01-0.474D-02 0.409D+00 0.535D+00 Coeff: -0.677D-02 0.682D-01-0.474D-02 0.409D+00 0.535D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=2.84D-04 DE=-2.06D-05 OVMax= 3.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.06D+00 4.03D-01 8.89D-01 7.08D-01 E= -3496.04885219542 Delta-E= -0.000003664023 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04885219542 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 5.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.723D-02-0.806D-02 0.128D+00 0.256D+00 0.618D+00 Coeff: -0.119D-02 0.723D-02-0.806D-02 0.128D+00 0.256D+00 0.618D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=6.94D-05 DE=-3.66D-06 OVMax= 7.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.37D-07 CP: 1.00D+00 1.06D+00 4.05D-01 9.02D-01 7.37D-01 CP: 7.14D-01 E= -3496.04885238438 Delta-E= -0.000000188957 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04885238438 IErMin= 7 ErrMin= 6.79D-06 ErrMax= 6.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04-0.300D-02-0.421D-02 0.334D-01 0.970D-01 0.377D+00 Coeff-Com: 0.500D+00 Coeff: -0.143D-04-0.300D-02-0.421D-02 0.334D-01 0.970D-01 0.377D+00 Coeff: 0.500D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=4.35D-05 DE=-1.89D-07 OVMax= 4.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.06D+00 4.06D-01 9.04D-01 7.46D-01 CP: 7.62D-01 5.79D-01 E= -3496.04885242955 Delta-E= -0.000000045171 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04885242955 IErMin= 8 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 6.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.315D-02-0.162D-02 0.338D-02 0.263D-01 0.157D+00 Coeff-Com: 0.331D+00 0.487D+00 Coeff: 0.167D-03-0.315D-02-0.162D-02 0.338D-02 0.263D-01 0.157D+00 Coeff: 0.331D+00 0.487D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.45D-05 DE=-4.52D-08 OVMax= 1.59D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 1.06D+00 4.06D-01 9.04D-01 7.50D-01 CP: 7.75D-01 6.47D-01 6.21D-01 E= -3496.04885243853 Delta-E= -0.000000008980 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04885243853 IErMin= 9 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-10 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.120D-02-0.346D-03-0.178D-02 0.253D-02 0.374D-01 Coeff-Com: 0.111D+00 0.241D+00 0.612D+00 Coeff: 0.797D-04-0.120D-02-0.346D-03-0.178D-02 0.253D-02 0.374D-01 Coeff: 0.111D+00 0.241D+00 0.612D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=2.94D-06 DE=-8.98D-09 OVMax= 4.86D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.06D+00 4.06D-01 9.04D-01 7.50D-01 CP: 7.79D-01 6.61D-01 6.70D-01 8.15D-01 E= -3496.04885243801 Delta-E= 0.000000000522 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.04885243853 IErMin=10 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 5.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-04-0.223D-03 0.279D-04-0.138D-02-0.218D-02-0.752D-03 Coeff-Com: 0.163D-01 0.663D-01 0.325D+00 0.597D+00 Coeff: 0.205D-04-0.223D-03 0.279D-04-0.138D-02-0.218D-02-0.752D-03 Coeff: 0.163D-01 0.663D-01 0.325D+00 0.597D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.11D-06 DE= 5.22D-10 OVMax= 2.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.73D-09 CP: 1.00D+00 1.06D+00 4.06D-01 9.04D-01 7.50D-01 CP: 7.79D-01 6.65D-01 6.85D-01 8.77D-01 7.68D-01 E= -3496.04885243860 Delta-E= -0.000000000591 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04885243860 IErMin=11 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 7.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-06 0.491D-04 0.691D-04-0.552D-03-0.168D-02-0.609D-02 Coeff-Com: -0.692D-02 0.305D-02 0.994D-01 0.337D+00 0.576D+00 Coeff: 0.439D-06 0.491D-04 0.691D-04-0.552D-03-0.168D-02-0.609D-02 Coeff: -0.692D-02 0.305D-02 0.994D-01 0.337D+00 0.576D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=5.56D-07 DE=-5.91D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -3496.04885244 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0075 KE= 3.469977389078D+03 PE=-2.677963417137D+04 EE= 1.050942417415D+04 Leave Link 502 at Thu Oct 23 08:13:57 2014, MaxMem= 1048576000 cpu: 2670.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:13:57 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:13:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:15:29 2014, MaxMem= 1048576000 cpu: 734.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.38569198D-01 6.53636803D-02 3.00185283D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026003 0.001110168 -0.000222337 2 6 0.002183593 -0.000141916 0.000169992 3 6 -0.000593202 0.000799925 -0.000163948 4 6 0.000472808 0.000330480 0.000053303 5 6 -0.002822754 -0.000105183 0.000073143 6 1 0.000158363 -0.000049034 0.000471617 7 1 0.000231909 0.000161543 -0.000492128 8 1 -0.000474362 -0.000614772 -0.002313429 9 1 -0.000311287 -0.000614658 -0.000365015 10 8 0.000311430 -0.000626675 -0.001367838 11 8 -0.001305713 0.000814571 0.001155442 12 8 0.000069978 0.000103545 -0.000381585 13 1 0.000189730 -0.000467049 0.000133854 14 8 0.000067856 -0.001081010 0.000090587 15 1 -0.000043041 0.000054245 -0.000016902 16 6 0.003095919 -0.003648094 0.000267532 17 8 -0.000683192 0.001962157 -0.001305693 18 8 -0.002324692 0.000693079 0.000623085 19 6 0.001479953 0.000117122 0.000888498 20 1 0.000484046 0.000593794 0.000910626 21 1 0.000186106 0.000059429 -0.000111742 22 1 0.000197646 -0.000173969 -0.000095106 23 6 0.001496083 -0.000870640 0.000160549 24 6 0.001837375 0.000370103 -0.000851270 25 6 -0.000126661 0.000194778 0.000543709 26 6 0.000157172 -0.000459129 0.000846929 27 6 -0.000310117 -0.002534402 -0.000359687 28 1 -0.000130190 0.000558239 0.000682923 29 1 0.000059004 -0.000054525 0.000103025 30 1 0.000474590 0.000493682 -0.000256013 31 1 -0.000058408 0.000022671 0.000259666 32 1 -0.000217141 0.000352804 -0.000109560 33 8 0.000446942 -0.000971414 0.000023803 34 8 -0.001532035 -0.002200757 -0.000103383 35 8 0.000429376 -0.000356991 0.000282329 36 1 0.000262700 -0.000064918 -0.000207115 37 8 -0.000599964 0.002088079 0.001449155 38 1 0.000269201 -0.000994775 -0.000968168 39 6 -0.002330989 -0.000146500 -0.000588883 40 8 0.000574547 0.000300058 -0.001324861 41 8 0.001561149 0.001873325 0.000802050 42 6 0.001326222 0.000196652 0.000123861 43 6 0.000581345 -0.000259227 -0.000161154 44 6 0.000263284 0.000650309 -0.000158832 45 6 -0.000566586 -0.001028570 0.000369585 46 6 -0.000790222 0.000180066 -0.000787498 47 1 -0.000153175 0.000096367 -0.000034360 48 1 -0.000312357 0.000283476 0.000122797 49 1 0.000072376 0.000435438 0.000270077 50 1 -0.000182170 -0.000324028 0.000117320 51 1 0.000533390 0.000286304 -0.000347862 52 8 0.000739423 0.000336232 0.000700649 53 8 -0.001208686 0.001108817 0.000649279 54 8 0.000038280 0.000087884 -0.000238756 55 1 0.000180717 -0.000074405 0.000133471 56 8 -0.001667395 0.000953245 -0.000022061 57 1 -0.000017360 0.000300259 -0.000095068 58 6 -0.000947054 0.000815961 -0.000202776 59 8 -0.001047004 -0.001412164 -0.000760810 60 8 0.001659647 0.000941200 0.000544254 61 6 0.000206430 -0.000203537 0.000857760 62 1 -0.000217536 -0.000112856 -0.000120888 63 1 -0.000436330 0.000131520 -0.000185592 64 1 -0.000162064 -0.000226362 -0.000230894 65 6 -0.000537668 0.000212280 0.001179028 66 6 0.000128434 0.000539026 0.000254295 67 6 -0.000357784 -0.000273608 0.000503862 68 6 0.000987153 -0.000100385 -0.000396451 69 6 0.000445746 -0.001056484 0.000035621 70 1 -0.000281565 -0.000035642 0.000109888 71 1 0.000204338 -0.000444881 -0.000901845 72 1 0.000159156 0.000237405 -0.000041820 73 1 -0.000057258 0.000050872 0.000274690 74 1 -0.000184976 -0.000079918 0.000099766 75 8 -0.000416521 -0.000212608 -0.000370721 76 8 -0.000096216 -0.000282759 -0.000281720 77 1 0.000085008 0.000071676 0.000078815 78 8 -0.000398630 -0.000298618 -0.000287350 79 1 0.000131569 -0.000324584 -0.000125762 80 8 -0.000262597 0.000666966 -0.000381865 81 1 0.000493600 -0.000053242 0.001730101 82 6 0.000705413 0.000765301 -0.002562066 83 8 -0.000794119 -0.000517531 0.000620944 84 8 0.000133032 -0.000278187 0.001034047 85 6 0.000426613 -0.000105789 0.000039304 86 1 -0.000108904 0.000002499 0.000004038 87 1 -0.000041359 -0.000075882 -0.000013516 88 1 -0.000018463 -0.000000312 -0.000038024 89 6 -0.001320410 0.000296271 -0.000221446 90 1 0.000129655 0.000377366 0.000153619 91 1 0.000117756 0.000006349 -0.000106279 92 1 0.000093674 -0.000165670 -0.000001927 93 19 -0.000117589 0.001040119 0.000683117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648094 RMS 0.000779963 Leave Link 716 at Thu Oct 23 08:15:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010056944 RMS 0.001226569 Search for a local minimum. Step number 30 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12266D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 DE= -3.96D-04 DEPred=-1.40D-03 R= 2.83D-01 Trust test= 2.83D-01 RLast= 3.11D-01 DXMaxT set to 1.48D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 ITU= 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00276 0.00308 0.00325 0.00342 Eigenvalues --- 0.00444 0.00533 0.00553 0.00695 0.00848 Eigenvalues --- 0.00956 0.01025 0.01051 0.01159 0.01253 Eigenvalues --- 0.01306 0.01368 0.01417 0.01478 0.01500 Eigenvalues --- 0.01515 0.01521 0.01548 0.01560 0.01590 Eigenvalues --- 0.01591 0.01599 0.01646 0.01663 0.01677 Eigenvalues --- 0.01711 0.01749 0.01890 0.01923 0.02089 Eigenvalues --- 0.02105 0.02195 0.02233 0.02340 0.02400 Eigenvalues --- 0.02778 0.02922 0.03052 0.03139 0.03243 Eigenvalues --- 0.03423 0.03568 0.03789 0.03941 0.04141 Eigenvalues --- 0.04254 0.04455 0.04485 0.04537 0.04590 Eigenvalues --- 0.04664 0.04700 0.04747 0.04848 0.04889 Eigenvalues --- 0.04966 0.04984 0.05093 0.05187 0.05260 Eigenvalues --- 0.05389 0.05460 0.05523 0.05568 0.05633 Eigenvalues --- 0.05686 0.05725 0.05909 0.06022 0.06357 Eigenvalues --- 0.06379 0.06504 0.06508 0.06629 0.06708 Eigenvalues --- 0.06802 0.06922 0.06998 0.07105 0.07156 Eigenvalues --- 0.07207 0.07335 0.07517 0.07908 0.07931 Eigenvalues --- 0.08004 0.08157 0.08500 0.08698 0.08875 Eigenvalues --- 0.09139 0.09547 0.09871 0.10169 0.10186 Eigenvalues --- 0.10201 0.10323 0.10355 0.10385 0.10764 Eigenvalues --- 0.10778 0.10782 0.10854 0.10892 0.11416 Eigenvalues --- 0.11801 0.11945 0.12564 0.13235 0.14099 Eigenvalues --- 0.14438 0.14900 0.15279 0.15608 0.15729 Eigenvalues --- 0.15820 0.15910 0.15926 0.15975 0.15986 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16025 Eigenvalues --- 0.16032 0.16049 0.16080 0.16285 0.16378 Eigenvalues --- 0.16754 0.16970 0.17119 0.17476 0.17950 Eigenvalues --- 0.18352 0.18620 0.18786 0.19100 0.19283 Eigenvalues --- 0.19695 0.19861 0.20042 0.20298 0.20428 Eigenvalues --- 0.21134 0.21575 0.22821 0.23317 0.23511 Eigenvalues --- 0.23704 0.24191 0.24704 0.24755 0.24862 Eigenvalues --- 0.24924 0.24947 0.24994 0.25004 0.25046 Eigenvalues --- 0.25298 0.25397 0.25668 0.25822 0.26083 Eigenvalues --- 0.26265 0.26333 0.26388 0.26696 0.26799 Eigenvalues --- 0.27062 0.27418 0.28229 0.28667 0.28836 Eigenvalues --- 0.29508 0.30158 0.30940 0.31027 0.31143 Eigenvalues --- 0.31462 0.31475 0.31548 0.31565 0.31614 Eigenvalues --- 0.31641 0.31693 0.31711 0.31778 0.31813 Eigenvalues --- 0.31847 0.31954 0.31997 0.32034 0.32080 Eigenvalues --- 0.32121 0.32452 0.33163 0.33320 0.33589 Eigenvalues --- 0.33639 0.33942 0.34067 0.34159 0.34180 Eigenvalues --- 0.34213 0.34224 0.34239 0.34370 0.34381 Eigenvalues --- 0.34462 0.35569 0.37166 0.38253 0.39521 Eigenvalues --- 0.39582 0.40400 0.40583 0.40847 0.41085 Eigenvalues --- 0.41880 0.42298 0.42612 0.43300 0.43399 Eigenvalues --- 0.43515 0.43928 0.44065 0.44196 0.44270 Eigenvalues --- 0.44370 0.44574 0.44850 0.45298 0.45502 Eigenvalues --- 0.45747 0.45784 0.46237 0.48259 0.49344 Eigenvalues --- 0.49899 0.51110 0.52802 0.53325 0.55535 Eigenvalues --- 0.55750 0.56529 0.56958 0.57524 0.57637 Eigenvalues --- 0.57797 0.57971 0.58017 0.58221 0.60267 Eigenvalues --- 0.85380 0.97156 0.97607 0.97937 1.00954 Eigenvalues --- 1.02811 1.54230 8.16925 RFO step: Lambda=-1.05593393D-03 EMin= 1.25238588D-03 Quartic linear search produced a step of -0.42387. Iteration 1 RMS(Cart)= 0.07728417 RMS(Int)= 0.00135544 Iteration 2 RMS(Cart)= 0.00307769 RMS(Int)= 0.00002255 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00002248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002248 ITry= 1 IFail=0 DXMaxC= 6.01D-01 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54040 0.00281 0.00154 -0.00127 0.00028 2.54068 R2 2.58953 -0.00105 0.00225 -0.00195 0.00029 2.58983 R3 2.84714 0.00247 -0.00084 0.00277 0.00193 2.84907 R4 2.88082 -0.00079 -0.00043 0.00015 -0.00029 2.88053 R5 2.06591 0.00048 0.00062 -0.00060 0.00002 2.06593 R6 2.73409 -0.00271 0.00075 -0.00066 0.00006 2.73414 R7 2.63496 -0.00327 -0.00608 0.00613 0.00005 2.63501 R8 2.92850 -0.00059 -0.00010 0.00031 0.00021 2.92871 R9 2.07157 -0.00035 -0.00038 0.00071 0.00033 2.07190 R10 2.67075 -0.00032 -0.00128 0.00112 -0.00016 2.67059 R11 2.85469 0.00043 -0.00094 0.00165 0.00073 2.85542 R12 2.07803 -0.00021 0.00092 -0.00108 -0.00017 2.07786 R13 2.69293 0.00100 -0.00163 0.00222 0.00059 2.69352 R14 2.03898 -0.00218 -0.00043 -0.00139 -0.00182 2.03715 R15 2.70763 -0.00196 -0.00156 0.00158 0.00002 2.70765 R16 1.83469 -0.00002 0.00035 -0.00064 -0.00029 1.83441 R17 1.83557 0.00003 -0.00024 0.00021 -0.00003 1.83553 R18 2.51883 0.00060 -0.00257 0.00202 -0.00056 2.51827 R19 2.31773 -0.00208 0.00086 -0.00021 0.00065 2.31838 R20 2.71998 -0.00070 0.00159 -0.00276 -0.00117 2.71881 R21 2.06365 -0.00017 -0.00014 0.00017 0.00002 2.06367 R22 2.06578 -0.00012 0.00003 -0.00014 -0.00011 2.06567 R23 2.05945 -0.00004 -0.00029 0.00030 0.00001 2.05947 R24 2.90365 0.00056 -0.00227 0.00665 0.00438 2.90802 R25 2.07409 -0.00084 -0.00100 0.00093 -0.00006 2.07403 R26 2.69002 0.00029 0.00251 -0.00314 -0.00066 2.68936 R27 2.87959 0.00284 0.00238 0.00060 0.00297 2.88257 R28 2.89444 -0.00016 0.00127 -0.00123 0.00006 2.89450 R29 2.07781 -0.00002 0.00027 0.00015 0.00042 2.07823 R30 2.67680 -0.00004 -0.00339 0.00306 -0.00034 2.67647 R31 2.64049 -0.00335 0.00075 -0.00225 -0.00150 2.63899 R32 2.94951 -0.00065 -0.00046 0.00009 -0.00036 2.94916 R33 2.08186 0.00012 -0.00007 0.00071 0.00064 2.08250 R34 2.66669 0.00021 -0.00181 0.00248 0.00067 2.66736 R35 2.93430 -0.00156 -0.00046 -0.00151 -0.00198 2.93232 R36 2.07242 -0.00012 -0.00049 0.00126 0.00077 2.07319 R37 2.69208 -0.00011 -0.00008 0.00110 0.00102 2.69310 R38 2.06917 -0.00001 0.00005 0.00019 0.00024 2.06941 R39 2.72203 -0.00244 0.00104 -0.00224 -0.00119 2.72084 R40 1.84784 0.00026 0.00004 0.00047 0.00051 1.84835 R41 1.83010 -0.00009 0.00007 -0.00045 -0.00038 1.82972 R42 2.55076 -0.00051 -0.00183 0.00034 -0.00149 2.54927 R43 2.28338 -0.00125 -0.00010 0.00005 -0.00005 2.28333 R44 2.73327 0.00079 0.00141 -0.00180 -0.00039 2.73288 R45 2.90921 0.00189 0.00063 -0.00016 0.00047 2.90968 R46 2.08208 -0.00012 0.00033 -0.00041 -0.00008 2.08201 R47 2.69775 0.00159 0.00025 -0.00081 -0.00056 2.69719 R48 2.89702 0.00107 0.00170 -0.00185 -0.00015 2.89687 R49 2.92314 -0.00019 -0.00118 0.00169 0.00051 2.92365 R50 2.05556 -0.00069 0.00006 -0.00021 -0.00015 2.05541 R51 2.72924 0.00057 -0.00166 0.00169 0.00003 2.72927 R52 2.65105 -0.00014 -0.00054 0.00012 -0.00041 2.65064 R53 2.95476 0.00016 -0.00108 0.00075 -0.00033 2.95443 R54 2.08142 -0.00018 -0.00014 0.00029 0.00015 2.08156 R55 2.67827 0.00024 0.00007 0.00061 0.00068 2.67895 R56 2.89638 -0.00229 -0.00117 0.00167 0.00050 2.89688 R57 2.07535 -0.00021 -0.00012 0.00009 -0.00002 2.07533 R58 2.69757 -0.00016 -0.00020 0.00081 0.00061 2.69819 R59 2.05953 0.00000 0.00003 0.00005 0.00008 2.05961 R60 2.71003 0.00044 -0.00056 0.00141 0.00086 2.71088 R61 1.84066 0.00019 -0.00041 0.00032 -0.00009 1.84058 R62 1.83441 -0.00023 -0.00018 0.00010 -0.00008 1.83433 R63 2.56182 -0.00242 -0.00362 0.00399 0.00037 2.56219 R64 2.28212 -0.00168 -0.00082 0.00037 -0.00045 2.28167 R65 6.73827 0.00063 0.03793 0.02019 0.05812 6.79639 R66 2.73293 -0.00059 -0.00039 -0.00022 -0.00061 2.73232 R67 2.06831 0.00002 0.00034 -0.00024 0.00010 2.06841 R68 2.06046 -0.00002 -0.00027 0.00044 0.00017 2.06063 R69 2.06076 -0.00005 0.00011 0.00000 0.00010 2.06086 R70 2.90461 -0.00063 0.00043 -0.00072 -0.00030 2.90431 R71 2.08011 0.00012 -0.00009 0.00054 0.00045 2.08055 R72 2.69800 0.00002 0.00061 -0.00017 0.00045 2.69845 R73 2.89302 0.00061 0.00079 -0.00086 -0.00007 2.89295 R74 2.90350 -0.00023 0.00003 0.00019 0.00023 2.90372 R75 2.07032 -0.00017 -0.00025 0.00038 0.00013 2.07045 R76 2.66916 -0.00017 -0.00045 0.00126 0.00083 2.66999 R77 2.67510 -0.00022 0.00017 -0.00003 0.00013 2.67523 R78 2.90475 -0.00111 0.00066 -0.00394 -0.00329 2.90146 R79 2.06025 0.00090 0.00032 0.00028 0.00059 2.06085 R80 2.68482 -0.00035 -0.00056 0.00135 0.00080 2.68562 R81 2.91428 -0.00056 -0.00163 -0.00135 -0.00300 2.91128 R82 2.07620 -0.00004 -0.00035 0.00087 0.00051 2.07671 R83 2.69915 -0.00076 0.00097 -0.00329 -0.00231 2.69684 R84 2.07276 0.00006 -0.00022 0.00039 0.00016 2.07292 R85 1.83448 0.00013 -0.00002 -0.00005 -0.00007 1.83440 R86 1.84029 -0.00017 -0.00012 -0.00016 -0.00028 1.84002 R87 1.84357 0.00079 -0.00044 0.00086 0.00042 1.84399 R88 2.52330 -0.00073 -0.00066 0.00093 0.00027 2.52357 R89 2.29237 -0.00006 -0.00030 -0.00004 -0.00034 2.29203 R90 2.72690 0.00031 0.00119 -0.00174 -0.00054 2.72636 R91 2.06470 0.00000 -0.00008 0.00016 0.00008 2.06478 R92 2.05869 -0.00008 -0.00017 0.00021 0.00004 2.05873 R93 2.06457 -0.00002 -0.00013 0.00021 0.00007 2.06464 R94 2.05953 0.00037 0.00031 -0.00024 0.00006 2.05959 R95 2.06223 0.00010 -0.00024 0.00040 0.00016 2.06239 R96 2.06526 -0.00010 0.00015 -0.00004 0.00011 2.06537 A1 2.12121 -0.00152 -0.00186 -0.00347 -0.00545 2.11576 A2 2.28115 0.00872 0.00730 0.00001 0.00739 2.28854 A3 1.88032 -0.00718 -0.00526 0.00299 -0.00219 1.87813 A4 1.91750 -0.00005 0.00117 0.00046 0.00164 1.91915 A5 1.89162 0.00099 -0.00144 -0.00204 -0.00359 1.88803 A6 2.03510 0.00133 -0.00041 0.00104 0.00066 2.03576 A7 1.90327 0.00016 -0.00119 0.00300 0.00182 1.90510 A8 1.98282 -0.00011 0.00175 -0.00085 0.00088 1.98370 A9 1.71828 -0.00251 -0.00043 -0.00168 -0.00204 1.71625 A10 1.86568 -0.00066 0.00015 -0.00052 -0.00045 1.86523 A11 1.91590 0.00029 0.00111 0.00000 0.00112 1.91702 A12 1.95856 -0.00022 -0.00401 0.00410 0.00012 1.95869 A13 1.90023 0.00024 -0.00263 0.00236 -0.00023 1.90000 A14 1.94881 0.00035 0.00277 -0.00523 -0.00246 1.94635 A15 1.87429 0.00002 0.00257 -0.00066 0.00189 1.87618 A16 1.95057 0.00008 0.00183 0.00267 0.00442 1.95499 A17 1.87462 -0.00042 -0.00496 0.00464 -0.00030 1.87432 A18 1.95014 0.00006 0.00134 -0.00061 0.00075 1.95089 A19 1.89016 0.00003 -0.00080 -0.00044 -0.00122 1.88893 A20 1.85611 0.00003 -0.00053 -0.00232 -0.00281 1.85329 A21 1.94234 0.00024 0.00325 -0.00408 -0.00085 1.94149 A22 2.12669 -0.00014 0.00017 0.00228 0.00236 2.12905 A23 2.12928 0.00112 0.00320 -0.00190 0.00136 2.13065 A24 2.02683 -0.00099 -0.00362 -0.00034 -0.00389 2.02294 A25 2.04549 0.00102 -0.00025 -0.00557 -0.00608 2.03941 A26 2.23299 0.00336 0.00342 -0.00620 -0.00278 2.23022 A27 1.88987 -0.00096 -0.00485 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-1.97736 -0.00081 0.01491 -0.09497 -0.08007 -2.05743 D111 2.29619 -0.00038 0.01314 -0.09073 -0.07757 2.21862 D112 2.14970 0.00277 0.01730 -0.01932 -0.00202 2.14767 D113 -2.18195 0.00278 0.01837 -0.01780 0.00057 -2.18138 D114 -0.00837 0.00159 0.01726 -0.01885 -0.00159 -0.00996 D115 3.09373 0.00018 0.01132 -0.00793 0.00338 3.09711 D116 -0.08780 0.00092 0.00983 -0.02024 -0.01040 -0.09820 D117 -3.06670 -0.00008 0.00687 0.00361 0.01048 -3.05622 D118 -0.98495 -0.00002 0.00851 0.00139 0.00990 -0.97505 D119 1.12324 -0.00012 0.00688 0.00350 0.01038 1.13362 D120 2.68817 -0.00016 0.00430 -0.00089 0.00341 2.69158 D121 0.71054 0.00047 0.00334 -0.00090 0.00244 0.71297 D122 -1.44266 0.00047 0.00468 -0.00397 0.00071 -1.44195 D123 0.62140 0.00022 0.00524 -0.00316 0.00209 0.62348 D124 -1.35624 0.00085 0.00428 -0.00317 0.00111 -1.35513 D125 2.77375 0.00085 0.00562 -0.00624 -0.00061 2.77313 D126 -1.50107 -0.00053 0.00052 0.00156 0.00208 -1.49899 D127 2.80447 0.00011 -0.00044 0.00154 0.00111 2.80558 D128 0.65128 0.00011 0.00090 -0.00152 -0.00062 0.65066 D129 0.76750 -0.00063 -0.00048 0.00524 0.00477 0.77227 D130 -1.27949 0.00008 -0.00150 0.00765 0.00615 -1.27334 D131 2.96724 0.00057 0.00206 0.00258 0.00464 2.97188 D132 2.90008 0.00080 -0.00087 -0.00538 -0.00626 2.89382 D133 -0.20638 0.00015 -0.00272 -0.00718 -0.00990 -0.21629 D134 1.33415 0.00182 -0.00315 -0.00038 -0.00354 1.33061 D135 -1.28197 0.00014 -0.00186 -0.00759 -0.00945 -1.29142 D136 1.89476 -0.00052 -0.00371 -0.00938 -0.01310 1.88166 D137 -2.84790 0.00116 -0.00414 -0.00258 -0.00673 -2.85463 D138 0.78263 -0.00036 -0.00416 -0.00328 -0.00744 0.77519 D139 -2.32383 -0.00101 -0.00601 -0.00508 -0.01109 -2.33492 D140 -0.78330 0.00066 -0.00645 0.00172 -0.00472 -0.78802 D141 1.26864 0.00031 0.00099 -0.00053 0.00046 1.26910 D142 -0.81604 0.00019 0.00052 -0.00179 -0.00127 -0.81731 D143 -2.92051 0.00018 -0.00001 -0.00108 -0.00108 -2.92159 D144 -0.84448 0.00024 0.00020 0.00086 0.00107 -0.84341 D145 -2.92916 0.00013 -0.00026 -0.00040 -0.00066 -2.92982 D146 1.24956 0.00011 -0.00079 0.00031 -0.00048 1.24909 D147 -2.88821 0.00040 0.00100 0.00082 0.00182 -2.88639 D148 1.31029 0.00028 0.00054 -0.00044 0.00010 1.31039 D149 -0.79417 0.00027 0.00001 0.00027 0.00028 -0.79389 D150 0.31107 -0.00027 -0.00128 -0.00495 -0.00623 0.30484 D151 -1.81816 -0.00012 -0.00197 -0.00609 -0.00805 -1.82621 D152 2.39485 -0.00107 -0.00345 -0.00515 -0.00860 2.38625 D153 -2.23438 0.00117 -0.01440 -0.01627 -0.03066 -2.26504 D154 -0.11777 0.00078 -0.01455 -0.01428 -0.02883 -0.14660 D155 1.92225 0.00150 -0.01308 -0.01761 -0.03069 1.89156 D156 0.23412 -0.00005 0.00275 0.00194 0.00470 0.23882 D157 2.28466 0.00002 0.00223 0.00261 0.00485 2.28951 D158 -1.87915 0.00100 0.00251 0.00243 0.00493 -1.87422 D159 2.29943 -0.00030 0.00230 0.00401 0.00631 2.30574 D160 -1.93322 -0.00023 0.00178 0.00468 0.00646 -1.92676 D161 0.18616 0.00075 0.00205 0.00449 0.00654 0.19270 D162 -1.89199 -0.00029 0.00328 0.00279 0.00607 -1.88592 D163 0.15855 -0.00022 0.00276 0.00346 0.00622 0.16476 D164 2.27792 0.00076 0.00303 0.00327 0.00630 2.28423 D165 0.88721 -0.00023 -0.00370 -0.01078 -0.01448 0.87272 D166 3.04791 0.00026 -0.00380 -0.01049 -0.01429 3.03363 D167 -1.17095 0.00020 -0.00304 -0.01127 -0.01431 -1.18526 D168 -1.21713 -0.00120 -0.00420 -0.00561 -0.00981 -1.22694 D169 0.77203 -0.00055 -0.00405 -0.00266 -0.00671 0.76532 D170 2.91139 0.00004 -0.00439 -0.00073 -0.00512 2.90628 D171 3.04092 -0.00074 -0.00358 -0.00477 -0.00834 3.03257 D172 -1.25311 -0.00009 -0.00343 -0.00182 -0.00525 -1.25836 D173 0.88625 0.00050 -0.00377 0.00011 -0.00365 0.88260 D174 0.95884 -0.00036 -0.00308 -0.00561 -0.00869 0.95015 D175 2.94800 0.00029 -0.00293 -0.00266 -0.00559 2.94241 D176 -1.19582 0.00088 -0.00327 -0.00073 -0.00400 -1.19982 D177 -1.23217 -0.00004 0.00051 -0.00206 -0.00154 -1.23371 D178 2.91142 -0.00041 -0.00112 -0.00044 -0.00156 2.90986 D179 0.84789 0.00028 0.00009 -0.00249 -0.00241 0.84548 D180 -3.10472 0.00059 0.01036 0.04172 0.05211 -3.05261 D181 -1.04698 0.00018 0.00514 0.03484 0.03995 -1.00702 D182 1.12504 0.00091 0.00797 0.03926 0.04723 1.17227 D183 0.55574 -0.00125 0.00611 0.00021 0.00632 0.56206 D184 -2.62008 -0.00057 0.00793 0.00198 0.00990 -2.61017 D185 2.04059 0.00100 0.00567 -0.00061 0.00506 2.04565 D186 1.21337 0.00000 0.00604 0.05496 0.06099 1.27436 D187 -3.02522 -0.00012 0.00490 0.05477 0.05967 -2.96555 D188 -0.93964 0.00018 0.00740 0.05123 0.05863 -0.88100 D189 -3.03534 0.00018 -0.00714 -0.00991 -0.01704 -3.05238 D190 1.09364 -0.00046 -0.00281 -0.00903 -0.01183 1.08181 D191 -0.98149 0.00009 -0.00486 -0.00697 -0.01183 -0.99332 D192 1.14333 0.00008 -0.00758 -0.00853 -0.01609 1.12724 D193 -1.01087 -0.00055 -0.00325 -0.00765 -0.01088 -1.02176 D194 -3.08601 0.00000 -0.00530 -0.00559 -0.01088 -3.09689 D195 -0.98877 0.00017 -0.00599 -0.01364 -0.01963 -1.00840 D196 3.14021 -0.00046 -0.00166 -0.01276 -0.01442 3.12579 D197 1.06507 0.00009 -0.00371 -0.01071 -0.01441 1.05066 D198 1.01265 0.00031 -0.00220 0.00053 -0.00167 1.01098 D199 -1.07835 0.00025 -0.00268 0.00348 0.00081 -1.07753 D200 -3.11083 -0.00009 -0.00374 0.00294 -0.00080 -3.11163 D201 2.81013 0.00032 0.00260 -0.02036 -0.01776 2.79237 D202 -0.36703 -0.00063 0.00198 -0.03365 -0.03167 -0.39870 D203 -1.41195 0.00031 0.00361 -0.02403 -0.02042 -1.43237 D204 1.69408 -0.00064 0.00299 -0.03732 -0.03433 1.65974 D205 0.65054 0.00066 0.00448 -0.02197 -0.01749 0.63304 D206 -2.52663 -0.00029 0.00386 -0.03527 -0.03141 -2.55803 D207 2.96610 0.00011 0.00310 0.00015 0.00324 2.96935 D208 0.89956 0.00014 0.00323 0.00235 0.00558 0.90514 D209 -1.13906 -0.00018 0.00137 0.00051 0.00188 -1.13718 D210 0.93698 -0.00010 0.00234 -0.00002 0.00231 0.93929 D211 -1.12955 -0.00007 0.00247 0.00218 0.00464 -1.12491 D212 3.11501 -0.00039 0.00061 0.00035 0.00094 3.11595 D213 -1.21625 0.00015 0.00296 0.00076 0.00372 -1.21253 D214 3.00040 0.00018 0.00309 0.00296 0.00605 3.00645 D215 0.96177 -0.00014 0.00123 0.00113 0.00235 0.96413 D216 -0.96248 0.00012 0.00228 0.00462 0.00690 -0.95557 D217 -3.05967 0.00002 0.00141 0.00479 0.00620 -3.05347 D218 1.11766 -0.00013 0.00126 0.00449 0.00576 1.12341 D219 -2.95850 -0.00006 -0.00176 0.00084 -0.00092 -2.95941 D220 -0.85716 -0.00007 -0.00141 0.00145 0.00004 -0.85712 D221 1.18271 0.00016 -0.00095 0.00216 0.00121 1.18393 D222 -0.99326 -0.00006 -0.00866 -0.01086 -0.01952 -1.01277 D223 1.02060 -0.00013 -0.00805 -0.01739 -0.02544 0.99516 D224 3.11371 -0.00101 -0.00847 -0.01642 -0.02488 3.08883 D225 1.07027 0.00012 -0.00807 -0.01358 -0.02165 1.04863 D226 3.08413 0.00004 -0.00746 -0.02011 -0.02757 3.05656 D227 -1.10594 -0.00083 -0.00787 -0.01913 -0.02701 -1.13295 D228 3.11424 -0.00009 -0.00638 -0.01499 -0.02136 3.09288 D229 -1.15509 -0.00016 -0.00576 -0.02152 -0.02729 -1.18237 D230 0.93802 -0.00103 -0.00618 -0.02054 -0.02672 0.91130 D231 -0.78772 0.00004 0.00155 0.00230 0.00386 -0.78386 D232 1.36117 0.00005 -0.00210 0.00230 0.00019 1.36136 D233 -2.85086 -0.00031 -0.00071 0.00102 0.00031 -2.85055 D234 -1.02460 0.00172 0.01377 0.01786 0.03164 -0.99296 D235 1.02087 0.00045 0.00918 0.01356 0.02273 1.04361 D236 3.09059 0.00040 0.01111 0.01235 0.02346 3.11405 D237 -3.06928 0.00123 0.01434 0.02184 0.03619 -3.03309 D238 -1.02380 -0.00004 0.00974 0.01755 0.02728 -0.99652 D239 1.04592 -0.00009 0.01167 0.01634 0.02801 1.07392 D240 1.15235 0.00150 0.01363 0.02133 0.03497 1.18732 D241 -3.08537 0.00023 0.00904 0.01703 0.02606 -3.05930 D242 -1.01565 0.00018 0.01097 0.01582 0.02679 -0.98886 D243 -1.44777 -0.00046 0.00751 0.00446 0.01195 -1.43582 D244 2.68083 -0.00071 0.00944 0.00239 0.01185 2.69267 D245 0.64693 -0.00065 0.00730 0.00474 0.01204 0.65897 D246 3.10769 -0.00049 -0.00048 -0.00996 -0.01046 3.09724 D247 0.00240 0.00048 0.00019 0.00362 0.00382 0.00622 D248 1.07011 -0.00005 0.00054 0.00147 0.00201 1.07213 D249 -3.12833 -0.00002 0.00066 0.00137 0.00204 -3.12629 D250 -1.03976 0.00006 0.00104 0.00114 0.00218 -1.03758 Item Value Threshold Converged? Maximum Force 0.010057 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.600668 0.001800 NO RMS Displacement 0.077836 0.001200 NO Predicted change in Energy=-8.638679D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:15:30 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.455829 0.190765 2.528623 2 6 0 -4.128041 -0.590897 0.360713 3 6 0 -5.535735 -0.068825 0.624080 4 6 0 -5.855241 -0.367254 2.110941 5 6 0 -4.684170 -0.059156 3.014748 6 1 0 -6.255082 -0.603613 -0.007296 7 1 0 -6.694732 0.280027 2.403013 8 1 0 -4.886579 -0.085153 4.073271 9 1 0 -4.065654 -1.648443 0.630681 10 8 0 -3.205900 0.163749 1.181399 11 8 0 -3.575583 -0.298050 -0.885621 12 8 0 -5.657840 1.308914 0.334070 13 1 0 -4.789530 1.724935 0.457651 14 8 0 -6.166814 -1.742457 2.319175 15 1 0 -7.075923 -1.899534 2.015339 16 6 0 -2.175440 0.581251 3.222291 17 8 0 -2.004988 0.579604 4.543957 18 8 0 -1.208218 0.889788 2.533516 19 6 0 -3.005208 0.371074 5.556884 20 1 0 -3.813392 1.099405 5.462314 21 1 0 -3.388602 -0.652066 5.524181 22 1 0 -2.480183 0.533745 6.497949 23 6 0 -2.902739 -0.155941 -3.068887 24 6 0 -1.180782 -1.336572 -1.818279 25 6 0 -1.849548 -2.629316 -2.295433 26 6 0 -3.397655 -2.446631 -2.220971 27 6 0 -3.824691 -0.957421 -2.133084 28 1 0 -2.931837 -0.584022 -4.079069 29 1 0 -1.549204 -3.419102 -1.588004 30 1 0 -3.788652 -2.818221 -3.176294 31 1 0 -4.874323 -0.849666 -2.426123 32 1 0 -1.469224 -1.227765 -0.762617 33 8 0 -1.575341 -0.194480 -2.557147 34 8 0 0.214161 -1.304440 -1.760850 35 8 0 -1.480159 -2.984115 -3.610735 36 1 0 -0.583090 -3.369183 -3.550098 37 8 0 -4.023927 -3.197110 -1.183883 38 1 0 -3.350311 -3.572701 -0.598505 39 6 0 -3.391953 1.285251 -3.171100 40 8 0 -2.670200 2.172206 -2.455406 41 8 0 -4.382617 1.560520 -3.805744 42 6 0 1.939753 -0.004160 -2.825468 43 6 0 2.678914 -1.033366 -0.753853 44 6 0 3.060175 -2.192125 -1.705445 45 6 0 2.015508 -2.434830 -2.843004 46 6 0 1.044655 -1.252120 -2.935832 47 1 0 2.849200 -0.189459 -3.419120 48 1 0 3.122867 -3.101093 -1.086426 49 1 0 2.589591 -2.491465 -3.777508 50 1 0 0.447027 -1.251655 -3.847271 51 1 0 1.854920 -1.335262 -0.111252 52 8 0 2.287058 0.168745 -1.451916 53 8 0 3.800806 -0.673560 0.007295 54 8 0 4.300577 -1.920077 -2.335605 55 1 0 4.917013 -1.673198 -1.623061 56 8 0 1.237116 -3.619114 -2.669100 57 1 0 1.807172 -4.390442 -2.818493 58 6 0 1.323495 1.303074 -3.336671 59 8 0 1.941477 2.460939 -2.996394 60 8 0 0.309118 1.330571 -3.990977 61 6 0 3.374797 2.531834 -2.819948 62 1 0 3.865288 2.480371 -3.797099 63 1 0 3.562753 3.511331 -2.379134 64 1 0 3.742823 1.748613 -2.156289 65 6 0 4.991376 -0.045201 1.953412 66 6 0 4.276073 2.239638 1.808029 67 6 0 2.873603 1.811587 1.348743 68 6 0 2.570419 0.415858 1.912155 69 6 0 3.646977 -0.575156 1.430163 70 1 0 4.952500 -0.040237 3.053695 71 1 0 2.866466 1.759716 0.259446 72 1 0 2.664186 0.450091 3.006560 73 1 0 3.455557 -1.570291 1.850101 74 1 0 4.599709 3.148165 1.288166 75 8 0 5.254536 1.275307 1.477942 76 8 0 4.171411 2.464339 3.201828 77 1 0 4.986070 2.894331 3.508005 78 8 0 1.878314 2.760836 1.706580 79 1 0 2.049761 3.016420 2.630358 80 8 0 1.251972 -0.019527 1.582360 81 1 0 0.632514 0.376276 2.224075 82 6 0 6.151975 -0.961591 1.557379 83 8 0 7.325855 -0.327753 1.617334 84 8 0 6.007105 -2.133401 1.279939 85 6 0 8.484980 -1.131824 1.315073 86 1 0 8.427159 -1.512682 0.292601 87 1 0 9.336668 -0.461991 1.428289 88 1 0 8.556396 -1.972376 2.009375 89 6 0 -3.099325 3.545767 -2.598983 90 1 0 -2.374708 4.138211 -2.040594 91 1 0 -3.095849 3.832187 -3.652093 92 1 0 -4.105569 3.673999 -2.192084 93 19 0 -0.533562 1.234597 -0.257479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0737527 0.0383328 0.0322672 Leave Link 202 at Thu Oct 23 08:15:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9315.5620850847 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:15:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.85D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 831 833 833 834 834 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:15:33 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:15:33 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.006070 0.002961 0.007593 Rot= 1.000000 0.000186 0.000413 0.000406 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82682691946 Leave Link 401 at Thu Oct 23 08:15:53 2014, MaxMem= 1048576000 cpu: 160.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02044118274 DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02044118274 IErMin= 1 ErrMin= 2.53D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.919 Goal= None Shift= 0.000 GapD= 0.919 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-04 MaxDP=1.94D-02 OVMax= 2.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 1.00D+00 E= -3496.04937118356 Delta-E= -0.028930000819 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04937118356 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: -0.556D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.554D-01 0.106D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=3.73D-03 DE=-2.89D-02 OVMax= 5.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.73D-05 CP: 1.00D+00 1.06D+00 E= -3496.04928464985 Delta-E= 0.000086533708 Rises=F Damp=F DIIS: error= 6.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04937118356 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 6.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-04 BMatP= 3.51D-04 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: -0.501D-01 0.662D+00 0.389D+00 Coeff-En: 0.000D+00 0.556D+00 0.444D+00 Coeff: -0.143D-01 0.586D+00 0.428D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=3.97D-03 DE= 8.65D-05 OVMax= 4.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 1.08D+00 3.66D-01 E= -3496.04976536715 Delta-E= -0.000480717303 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04976536715 IErMin= 4 ErrMin= 3.30D-04 ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.197D-01 0.217D+00 0.288D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.197D-01 0.216D+00 0.288D+00 0.516D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.31D-03 DE=-4.81D-04 OVMax= 1.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.95D-06 CP: 1.00D+00 1.09D+00 4.95D-01 6.16D-01 E= -3496.04983996068 Delta-E= -0.000074593530 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04983996068 IErMin= 5 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-06 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-02 0.586D-01 0.137D+00 0.330D+00 0.481D+00 Coeff: -0.643D-02 0.586D-01 0.137D+00 0.330D+00 0.481D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=3.42D-04 DE=-7.46D-05 OVMax= 3.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.09D+00 5.05D-01 6.89D-01 6.30D-01 E= -3496.04984598494 Delta-E= -0.000006024253 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04984598494 IErMin= 6 ErrMin= 7.77D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 8.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.332D-02 0.222D-01 0.747D-01 0.197D+00 0.710D+00 Coeff: -0.274D-03-0.332D-02 0.222D-01 0.747D-01 0.197D+00 0.710D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=7.41D-07 MaxDP=7.03D-05 DE=-6.02D-06 OVMax= 7.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.02D-07 CP: 1.00D+00 1.09D+00 5.09D-01 7.00D-01 6.72D-01 CP: 7.58D-01 E= -3496.04984616109 Delta-E= -0.000000176153 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04984616109 IErMin= 7 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.752D-02 0.376D-03 0.137D-01 0.703D-01 0.402D+00 Coeff-Com: 0.521D+00 Coeff: 0.424D-03-0.752D-02 0.376D-03 0.137D-01 0.703D-01 0.402D+00 Coeff: 0.521D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=3.69D-05 DE=-1.76D-07 OVMax= 3.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.09D+00 5.09D-01 7.02D-01 6.79D-01 CP: 8.14D-01 6.11D-01 E= -3496.04984620117 Delta-E= -0.000000040080 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04984620117 IErMin= 8 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.422D-02-0.192D-02 0.984D-03 0.230D-01 0.173D+00 Coeff-Com: 0.314D+00 0.495D+00 Coeff: 0.279D-03-0.422D-02-0.192D-02 0.984D-03 0.230D-01 0.173D+00 Coeff: 0.314D+00 0.495D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.76D-05 DE=-4.01D-08 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.94D-08 CP: 1.00D+00 1.09D+00 5.09D-01 7.02D-01 6.82D-01 CP: 8.24D-01 6.60D-01 6.67D-01 E= -3496.04984620544 Delta-E= -0.000000004269 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04984620544 IErMin= 9 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 6.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.872D-04-0.109D-02-0.127D-02-0.218D-02-0.733D-04 0.260D-01 Coeff-Com: 0.920D-01 0.320D+00 0.567D+00 Coeff: 0.872D-04-0.109D-02-0.127D-02-0.218D-02-0.733D-04 0.260D-01 Coeff: 0.920D-01 0.320D+00 0.567D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=5.24D-06 DE=-4.27D-09 OVMax= 5.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.09D+00 5.09D-01 7.02D-01 6.82D-01 CP: 8.28D-01 6.77D-01 7.45D-01 7.03D-01 E= -3496.04984620616 Delta-E= -0.000000000722 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04984620616 IErMin=10 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-05-0.706D-05-0.358D-03-0.111D-02-0.263D-02-0.735D-02 Coeff-Com: 0.737D-02 0.960D-01 0.275D+00 0.633D+00 Coeff: 0.838D-05-0.706D-05-0.358D-03-0.111D-02-0.263D-02-0.735D-02 Coeff: 0.737D-02 0.960D-01 0.275D+00 0.633D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=8.93D-07 DE=-7.22D-10 OVMax= 1.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.09D+00 5.09D-01 7.02D-01 6.82D-01 CP: 8.27D-01 6.83D-01 7.68D-01 7.51D-01 7.42D-01 E= -3496.04984620659 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04984620659 IErMin=11 ErrMin= 5.51D-08 ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 7.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-05 0.113D-03-0.731D-04-0.407D-03-0.148D-02-0.686D-02 Coeff-Com: -0.548D-02 0.203D-01 0.952D-01 0.356D+00 0.543D+00 Coeff: -0.437D-05 0.113D-03-0.731D-04-0.407D-03-0.148D-02-0.686D-02 Coeff: -0.548D-02 0.203D-01 0.952D-01 0.356D+00 0.543D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=3.64D-07 DE=-4.29D-10 OVMax= 4.59D-07 SCF Done: E(RB3LYP) = -3496.04984621 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0075 KE= 3.469986655884D+03 PE=-2.680243574327D+04 EE= 1.052083715609D+04 Leave Link 502 at Thu Oct 23 08:21:28 2014, MaxMem= 1048576000 cpu: 2667.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:21:29 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:21:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:23:01 2014, MaxMem= 1048576000 cpu: 736.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.86075893D-01 3.03603245D-02 3.04487228D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190449 0.001243317 0.000387708 2 6 0.002663892 -0.000230792 -0.000105099 3 6 -0.000464626 0.001122163 -0.000239709 4 6 0.000300511 0.000128847 0.000299846 5 6 -0.001384956 -0.000196467 0.000265825 6 1 0.000190550 -0.000154949 0.000535123 7 1 0.000093115 0.000252121 -0.000555308 8 1 0.000045261 -0.000050478 0.000059447 9 1 -0.000350787 -0.000210901 -0.000515846 10 8 0.000917088 -0.001149250 -0.000846048 11 8 -0.002141492 0.000825958 0.000806094 12 8 -0.000001459 0.000076350 -0.000274397 13 1 0.000330962 -0.000408307 0.000186707 14 8 0.000292078 -0.000828940 0.000037329 15 1 -0.000058771 0.000005875 0.000040664 16 6 0.001874886 -0.001574349 0.000754660 17 8 -0.000570246 0.001942797 -0.001523278 18 8 -0.001478826 0.000027977 0.000606349 19 6 0.000233388 -0.000924488 -0.000098044 20 1 -0.000199902 0.000259876 0.000048739 21 1 -0.000162845 0.000080870 -0.000250151 22 1 0.000056970 -0.000271052 -0.000101109 23 6 0.000887877 -0.000822186 -0.000007384 24 6 0.000222431 0.000944260 -0.000680791 25 6 0.000159762 -0.000013379 0.000376881 26 6 0.000173208 -0.000484222 0.000185733 27 6 0.000046972 -0.001808180 -0.000475264 28 1 -0.000451799 0.000446688 0.000641573 29 1 -0.000202346 -0.000166821 0.000093830 30 1 0.000632619 0.000314296 -0.000252450 31 1 0.000142740 -0.000022530 -0.000013889 32 1 -0.000288806 0.000133560 -0.000181938 33 8 0.000451175 -0.000715888 0.000897830 34 8 -0.000940169 -0.001575553 0.000095938 35 8 -0.000294869 -0.000243056 0.000396409 36 1 0.000319086 -0.000230268 0.000020538 37 8 -0.000405642 0.002343969 0.001348685 38 1 0.000418491 -0.001395899 -0.001213409 39 6 -0.002526461 0.000294228 0.001950955 40 8 0.001180497 -0.000672450 -0.001450248 41 8 0.001227383 0.001076612 -0.000724224 42 6 0.000710846 0.000234957 -0.000249326 43 6 0.000444924 -0.000159720 0.000213851 44 6 0.000142930 0.000504139 -0.000149407 45 6 -0.000374177 -0.000483979 0.000208430 46 6 -0.000506670 0.000131700 -0.000659678 47 1 -0.000064994 0.000311297 0.000048371 48 1 -0.000306360 0.000329842 0.000153512 49 1 -0.000021339 0.000377285 0.000252453 50 1 0.000228127 -0.000253835 0.000015718 51 1 0.000400223 -0.000045229 -0.000191340 52 8 0.000575857 -0.000700887 -0.000135843 53 8 -0.000737241 -0.000326586 0.000593257 54 8 -0.000111328 0.000085302 -0.000086672 55 1 0.000254554 -0.000024690 0.000065365 56 8 -0.001070301 0.000887504 0.000117010 57 1 0.000032759 0.000203475 -0.000121770 58 6 -0.001048425 0.001267185 -0.001036325 59 8 -0.000782515 -0.001739323 -0.000402675 60 8 0.001758254 0.000689176 0.000432803 61 6 0.000026497 0.000114031 0.000771118 62 1 -0.000176958 -0.000272553 -0.000026050 63 1 -0.000224680 0.000138883 -0.000160811 64 1 -0.000041016 0.000035791 -0.000281825 65 6 -0.000185125 0.000179977 0.000743294 66 6 -0.000015889 0.000451743 0.000368853 67 6 0.000547129 -0.000164676 -0.000369555 68 6 0.000535785 -0.000733198 0.000321151 69 6 0.000552205 -0.000320520 0.000416565 70 1 0.000054907 -0.000077804 -0.000084735 71 1 0.000080623 0.000029381 0.000042257 72 1 -0.000216856 0.000131224 -0.000131341 73 1 0.000044261 0.000156305 -0.000054828 74 1 -0.000019397 -0.000171554 0.000120687 75 8 -0.000391541 -0.000057376 -0.000339334 76 8 -0.000194023 -0.000003017 -0.000325945 77 1 0.000122633 0.000066579 0.000092597 78 8 -0.000200559 0.000236119 -0.000002243 79 1 -0.000036260 -0.000120088 0.000062497 80 8 0.000213380 0.000540257 -0.000575385 81 1 -0.000437418 -0.000528598 0.000403215 82 6 0.000989407 0.000319989 -0.001145088 83 8 -0.000960112 -0.000134762 0.000262192 84 8 -0.000242844 0.000101564 0.000429824 85 6 0.000577977 -0.000178422 -0.000044764 86 1 -0.000115913 0.000007832 0.000016504 87 1 -0.000046460 -0.000070202 -0.000009193 88 1 -0.000065695 0.000018715 -0.000032493 89 6 -0.000914402 0.000382679 -0.000151779 90 1 0.000159934 0.000179958 0.000131153 91 1 0.000016437 0.000069555 -0.000007603 92 1 0.000063647 -0.000225703 -0.000087804 93 19 0.000228715 0.001240916 0.000052857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663892 RMS 0.000639019 Leave Link 716 at Thu Oct 23 08:23:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003785037 RMS 0.000594195 Search for a local minimum. Step number 31 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59419D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 31 DE= -9.94D-04 DEPred=-8.64D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 2.4814D+00 1.0282D+00 Trust test= 1.15D+00 RLast= 3.43D-01 DXMaxT set to 1.48D+00 ITU= 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 ITU= -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00281 0.00306 0.00325 0.00336 Eigenvalues --- 0.00434 0.00531 0.00556 0.00730 0.00920 Eigenvalues --- 0.00946 0.01003 0.01055 0.01103 0.01258 Eigenvalues --- 0.01304 0.01366 0.01439 0.01476 0.01500 Eigenvalues --- 0.01516 0.01519 0.01532 0.01549 0.01577 Eigenvalues --- 0.01599 0.01602 0.01646 0.01663 0.01672 Eigenvalues --- 0.01711 0.01825 0.01921 0.01938 0.02057 Eigenvalues --- 0.02107 0.02186 0.02233 0.02379 0.02386 Eigenvalues --- 0.02776 0.02920 0.03067 0.03172 0.03350 Eigenvalues --- 0.03436 0.03577 0.03771 0.03866 0.04118 Eigenvalues --- 0.04248 0.04461 0.04498 0.04543 0.04592 Eigenvalues --- 0.04656 0.04711 0.04760 0.04881 0.04883 Eigenvalues --- 0.04974 0.04980 0.05104 0.05204 0.05269 Eigenvalues --- 0.05410 0.05484 0.05499 0.05564 0.05625 Eigenvalues --- 0.05678 0.05727 0.05916 0.06021 0.06357 Eigenvalues --- 0.06438 0.06498 0.06525 0.06630 0.06710 Eigenvalues --- 0.06799 0.06906 0.06996 0.07084 0.07129 Eigenvalues --- 0.07213 0.07366 0.07515 0.07915 0.07986 Eigenvalues --- 0.08015 0.08148 0.08466 0.08681 0.08825 Eigenvalues --- 0.09137 0.09496 0.09884 0.10162 0.10181 Eigenvalues --- 0.10188 0.10320 0.10348 0.10365 0.10742 Eigenvalues --- 0.10767 0.10778 0.10859 0.10879 0.11401 Eigenvalues --- 0.11797 0.11927 0.12680 0.13342 0.14060 Eigenvalues --- 0.14521 0.14975 0.15250 0.15604 0.15770 Eigenvalues --- 0.15834 0.15905 0.15926 0.15965 0.15988 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16008 0.16016 0.16021 Eigenvalues --- 0.16031 0.16040 0.16097 0.16305 0.16529 Eigenvalues --- 0.16741 0.16955 0.17182 0.17463 0.17827 Eigenvalues --- 0.18432 0.18555 0.18896 0.19096 0.19281 Eigenvalues --- 0.19677 0.19859 0.19994 0.20329 0.20403 Eigenvalues --- 0.21133 0.21457 0.22548 0.23353 0.23579 Eigenvalues --- 0.23830 0.24254 0.24702 0.24752 0.24804 Eigenvalues --- 0.24906 0.24946 0.24992 0.25001 0.25058 Eigenvalues --- 0.25321 0.25355 0.25706 0.25822 0.26237 Eigenvalues --- 0.26296 0.26341 0.26398 0.26703 0.26921 Eigenvalues --- 0.27236 0.27594 0.27995 0.28648 0.28828 Eigenvalues --- 0.29454 0.29927 0.30931 0.31056 0.31120 Eigenvalues --- 0.31464 0.31478 0.31545 0.31569 0.31613 Eigenvalues --- 0.31633 0.31650 0.31703 0.31746 0.31780 Eigenvalues --- 0.31829 0.31952 0.31996 0.32029 0.32079 Eigenvalues --- 0.32120 0.32460 0.33234 0.33330 0.33587 Eigenvalues --- 0.33755 0.33945 0.34050 0.34156 0.34178 Eigenvalues --- 0.34223 0.34239 0.34260 0.34370 0.34380 Eigenvalues --- 0.34463 0.35270 0.36317 0.38833 0.39527 Eigenvalues --- 0.39585 0.40508 0.40744 0.40962 0.41147 Eigenvalues --- 0.41778 0.42273 0.42598 0.43289 0.43387 Eigenvalues --- 0.43495 0.43948 0.43995 0.44126 0.44287 Eigenvalues --- 0.44409 0.44731 0.45163 0.45283 0.45429 Eigenvalues --- 0.45654 0.45832 0.46591 0.48030 0.49006 Eigenvalues --- 0.50799 0.52318 0.52903 0.54524 0.55548 Eigenvalues --- 0.56447 0.56721 0.57032 0.57522 0.57628 Eigenvalues --- 0.57777 0.57885 0.58016 0.58229 0.60743 Eigenvalues --- 0.88868 0.93665 0.97352 0.97953 0.99793 Eigenvalues --- 1.01463 1.50464 8.13599 RFO step: Lambda=-1.55817157D-03 EMin= 9.16659988D-04 Quartic linear search produced a step of 0.16800. Iteration 1 RMS(Cart)= 0.10606904 RMS(Int)= 0.00270941 Iteration 2 RMS(Cart)= 0.00715958 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00001876 RMS(Int)= 0.00003121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003121 ITry= 1 IFail=0 DXMaxC= 6.67D-01 DCOld= 1.00D+10 DXMaxT= 1.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54068 0.00079 0.00005 0.00049 0.00055 2.54123 R2 2.58983 0.00070 0.00005 -0.00205 -0.00199 2.58784 R3 2.84907 -0.00058 0.00032 -0.00018 0.00014 2.84921 R4 2.88053 0.00000 -0.00005 -0.00198 -0.00202 2.87851 R5 2.06593 0.00006 0.00000 -0.00179 -0.00179 2.06414 R6 2.73414 -0.00047 0.00001 -0.00360 -0.00360 2.73054 R7 2.63501 -0.00181 0.00001 0.00225 0.00225 2.63727 R8 2.92871 -0.00035 0.00004 -0.00438 -0.00436 2.92435 R9 2.07190 -0.00036 0.00006 0.00010 0.00015 2.07205 R10 2.67059 -0.00034 -0.00003 -0.00006 -0.00009 2.67051 R11 2.85542 -0.00083 0.00012 -0.00139 -0.00126 2.85416 R12 2.07786 -0.00007 -0.00003 -0.00174 -0.00177 2.07609 R13 2.69352 0.00076 0.00010 0.00429 0.00439 2.69791 R14 2.03715 0.00005 -0.00031 -0.00102 -0.00133 2.03582 R15 2.70765 -0.00042 0.00000 -0.00263 -0.00262 2.70502 R16 1.83441 0.00014 -0.00005 -0.00057 -0.00062 1.83378 R17 1.83553 0.00004 -0.00001 0.00038 0.00037 1.83590 R18 2.51827 -0.00199 -0.00009 -0.00318 -0.00328 2.51500 R19 2.31838 -0.00150 0.00011 -0.00083 -0.00072 2.31766 R20 2.71881 -0.00011 -0.00020 -0.00231 -0.00251 2.71630 R21 2.06367 0.00032 0.00000 0.00132 0.00133 2.06500 R22 2.06567 -0.00001 -0.00002 -0.00026 -0.00028 2.06539 R23 2.05947 -0.00010 0.00000 -0.00020 -0.00020 2.05927 R24 2.90802 0.00006 0.00074 0.00468 0.00544 2.91346 R25 2.07403 -0.00075 -0.00001 -0.00122 -0.00123 2.07280 R26 2.68936 0.00037 -0.00011 -0.00277 -0.00283 2.68653 R27 2.88257 0.00131 0.00050 0.00307 0.00357 2.88614 R28 2.89450 0.00028 0.00001 0.00141 0.00140 2.89589 R29 2.07823 -0.00009 0.00007 -0.00086 -0.00078 2.07745 R30 2.67647 -0.00101 -0.00006 0.00128 0.00124 2.67771 R31 2.63899 -0.00101 -0.00025 -0.00295 -0.00321 2.63579 R32 2.94916 -0.00101 -0.00006 -0.00326 -0.00336 2.94580 R33 2.08250 0.00013 0.00011 0.00118 0.00129 2.08378 R34 2.66736 -0.00027 0.00011 0.00066 0.00077 2.66813 R35 2.93232 -0.00114 -0.00033 -0.00537 -0.00571 2.92661 R36 2.07319 -0.00011 0.00013 0.00106 0.00119 2.07438 R37 2.69310 -0.00040 0.00017 0.00020 0.00037 2.69347 R38 2.06941 -0.00014 0.00004 -0.00002 0.00002 2.06943 R39 2.72084 0.00039 -0.00020 -0.00073 -0.00093 2.71991 R40 1.84835 0.00039 0.00009 0.00110 0.00118 1.84953 R41 1.82972 0.00010 -0.00006 -0.00020 -0.00027 1.82945 R42 2.54927 -0.00075 -0.00025 0.00113 0.00088 2.55015 R43 2.28333 -0.00038 -0.00001 -0.00064 -0.00065 2.28269 R44 2.73288 0.00059 -0.00007 -0.00012 -0.00019 2.73269 R45 2.90968 0.00177 0.00008 0.00156 0.00164 2.91131 R46 2.08201 -0.00013 -0.00001 -0.00076 -0.00078 2.08123 R47 2.69719 0.00112 -0.00009 0.00027 0.00017 2.69736 R48 2.89687 0.00158 -0.00003 0.00105 0.00102 2.89790 R49 2.92365 -0.00087 0.00008 -0.00154 -0.00146 2.92219 R50 2.05541 -0.00040 -0.00003 -0.00197 -0.00200 2.05342 R51 2.72927 0.00073 0.00001 0.00270 0.00270 2.73197 R52 2.65064 0.00013 -0.00007 -0.00076 -0.00083 2.64981 R53 2.95443 -0.00006 -0.00005 0.00034 0.00028 2.95472 R54 2.08156 -0.00020 0.00002 -0.00049 -0.00047 2.08110 R55 2.67895 0.00015 0.00011 0.00160 0.00171 2.68067 R56 2.89688 -0.00159 0.00008 -0.00003 0.00005 2.89693 R57 2.07533 -0.00025 0.00000 -0.00077 -0.00077 2.07455 R58 2.69819 -0.00034 0.00010 -0.00005 0.00005 2.69823 R59 2.05961 -0.00014 0.00001 -0.00061 -0.00060 2.05901 R60 2.71088 0.00006 0.00014 0.00308 0.00323 2.71411 R61 1.84058 0.00020 -0.00001 0.00050 0.00049 1.84106 R62 1.83433 -0.00012 -0.00001 0.00013 0.00012 1.83445 R63 2.56219 -0.00205 0.00006 -0.00144 -0.00138 2.56081 R64 2.28167 -0.00169 -0.00008 -0.00142 -0.00150 2.28017 R65 6.79639 -0.00010 0.00976 0.02155 0.03131 6.82770 R66 2.73232 -0.00038 -0.00010 -0.00064 -0.00075 2.73157 R67 2.06841 -0.00004 0.00002 -0.00055 -0.00054 2.06788 R68 2.06063 0.00002 0.00003 0.00049 0.00052 2.06115 R69 2.06086 -0.00021 0.00002 -0.00033 -0.00032 2.06054 R70 2.90431 -0.00011 -0.00005 0.00072 0.00066 2.90498 R71 2.08055 -0.00009 0.00008 -0.00001 0.00006 2.08062 R72 2.69845 0.00016 0.00008 -0.00050 -0.00042 2.69803 R73 2.89295 0.00019 -0.00001 -0.00077 -0.00078 2.89217 R74 2.90372 -0.00016 0.00004 -0.00219 -0.00215 2.90157 R75 2.07045 -0.00020 0.00002 -0.00044 -0.00042 2.07003 R76 2.66999 0.00014 0.00014 0.00005 0.00019 2.67018 R77 2.67523 -0.00022 0.00002 -0.00045 -0.00043 2.67480 R78 2.90146 0.00022 -0.00055 -0.00034 -0.00090 2.90056 R79 2.06085 -0.00004 0.00010 -0.00061 -0.00051 2.06034 R80 2.68562 0.00026 0.00013 0.00210 0.00224 2.68786 R81 2.91128 -0.00057 -0.00050 -0.00015 -0.00066 2.91063 R82 2.07671 -0.00015 0.00009 0.00016 0.00025 2.07696 R83 2.69684 0.00024 -0.00039 -0.00204 -0.00243 2.69441 R84 2.07292 -0.00017 0.00003 -0.00056 -0.00053 2.07239 R85 1.83440 0.00016 -0.00001 0.00034 0.00032 1.83473 R86 1.84002 0.00002 -0.00005 -0.00002 -0.00007 1.83995 R87 1.84399 0.00033 0.00007 0.00191 0.00198 1.84598 R88 2.52357 -0.00069 0.00005 -0.00036 -0.00031 2.52326 R89 2.29203 -0.00017 -0.00006 -0.00068 -0.00074 2.29129 R90 2.72636 0.00041 -0.00009 -0.00020 -0.00029 2.72607 R91 2.06478 -0.00001 0.00001 0.00005 0.00006 2.06484 R92 2.05873 -0.00008 0.00001 -0.00006 -0.00005 2.05868 R93 2.06464 -0.00004 0.00001 0.00004 0.00005 2.06469 R94 2.05959 0.00027 0.00001 0.00058 0.00059 2.06018 R95 2.06239 0.00003 0.00003 0.00043 0.00046 2.06285 R96 2.06537 -0.00012 0.00002 -0.00044 -0.00042 2.06496 A1 2.11576 0.00039 -0.00092 0.00531 0.00432 2.12008 A2 2.28854 -0.00027 0.00124 -0.00444 -0.00316 2.28538 A3 1.87813 -0.00012 -0.00037 -0.00103 -0.00137 1.87676 A4 1.91915 0.00004 0.00028 -0.00055 -0.00031 1.91884 A5 1.88803 0.00006 -0.00060 0.00733 0.00667 1.89471 A6 2.03576 -0.00124 0.00011 -0.00895 -0.00883 2.02693 A7 1.90510 0.00022 0.00031 0.00539 0.00568 1.91078 A8 1.98370 0.00033 0.00015 -0.00013 -0.00001 1.98369 A9 1.71625 0.00073 -0.00034 -0.00133 -0.00161 1.71463 A10 1.86523 0.00027 -0.00008 0.00302 0.00289 1.86811 A11 1.91702 -0.00004 0.00019 -0.00627 -0.00607 1.91095 A12 1.95869 -0.00050 0.00002 0.00268 0.00273 1.96142 A13 1.90000 -0.00049 -0.00004 0.00049 0.00050 1.90050 A14 1.94635 0.00043 -0.00041 -0.00519 -0.00560 1.94075 A15 1.87618 0.00032 0.00032 0.00501 0.00531 1.88149 A16 1.95499 0.00008 0.00074 -0.00358 -0.00292 1.95207 A17 1.87432 -0.00034 -0.00005 0.00102 0.00100 1.87531 A18 1.95089 0.00000 0.00013 0.00059 0.00072 1.95161 A19 1.88893 0.00008 -0.00021 0.00274 0.00255 1.89148 A20 1.85329 -0.00010 -0.00047 -0.00123 -0.00167 1.85162 A21 1.94149 0.00030 -0.00014 0.00051 0.00035 1.94185 A22 2.12905 -0.00034 0.00040 -0.00130 -0.00098 2.12807 A23 2.13065 0.00013 0.00023 -0.00222 -0.00196 2.12869 A24 2.02294 0.00022 -0.00065 0.00361 0.00300 2.02593 A25 2.03941 -0.00060 -0.00102 0.00140 0.00026 2.03967 A26 2.23022 -0.00213 -0.00047 -0.00653 -0.00700 2.22322 A27 1.89062 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-0.01345 -0.16582 -0.17922 -2.23666 D111 2.21862 -0.00099 -0.01303 -0.15763 -0.17062 2.04800 D112 2.14767 0.00226 -0.00034 -0.01430 -0.01463 2.13304 D113 -2.18138 0.00195 0.00010 -0.01536 -0.01528 -2.19666 D114 -0.00996 0.00059 -0.00027 -0.01850 -0.01876 -0.02872 D115 3.09711 -0.00019 0.00057 -0.02716 -0.02653 3.07058 D116 -0.09820 0.00118 -0.00175 0.01268 0.01087 -0.08733 D117 -3.05622 -0.00012 0.00176 -0.00506 -0.00330 -3.05952 D118 -0.97505 -0.00002 0.00166 -0.00581 -0.00415 -0.97920 D119 1.13362 -0.00013 0.00174 -0.00534 -0.00360 1.13003 D120 2.69158 -0.00109 0.00057 -0.00552 -0.00496 2.68663 D121 0.71297 0.00017 0.00041 -0.00326 -0.00285 0.71012 D122 -1.44195 0.00059 0.00012 -0.00205 -0.00193 -1.44388 D123 0.62348 -0.00063 0.00035 -0.00389 -0.00354 0.61994 D124 -1.35513 0.00063 0.00019 -0.00163 -0.00144 -1.35657 D125 2.77313 0.00105 -0.00010 -0.00042 -0.00052 2.77261 D126 -1.49899 -0.00212 0.00035 -0.01062 -0.01027 -1.50926 D127 2.80558 -0.00086 0.00019 -0.00835 -0.00817 2.79742 D128 0.65066 -0.00044 -0.00010 -0.00714 -0.00725 0.64341 D129 0.77227 -0.00045 0.00080 0.00279 0.00359 0.77586 D130 -1.27334 0.00037 0.00103 0.00788 0.00891 -1.26443 D131 2.97188 0.00151 0.00078 0.00785 0.00863 2.98051 D132 2.89382 0.00072 -0.00105 -0.00385 -0.00490 2.88892 D133 -0.21629 -0.00018 -0.00166 -0.01064 -0.01230 -0.22859 D134 1.33061 0.00181 -0.00059 0.00540 0.00481 1.33543 D135 -1.29142 0.00018 -0.00159 -0.01062 -0.01221 -1.30363 D136 1.88166 -0.00072 -0.00220 -0.01741 -0.01961 1.86205 D137 -2.85463 0.00126 -0.00113 -0.00137 -0.00249 -2.85712 D138 0.77519 -0.00004 -0.00125 -0.00928 -0.01053 0.76466 D139 -2.33492 -0.00094 -0.00186 -0.01606 -0.01793 -2.35285 D140 -0.78802 0.00104 -0.00079 -0.00002 -0.00081 -0.78883 D141 1.26910 0.00003 0.00008 -0.00545 -0.00538 1.26372 D142 -0.81731 0.00016 -0.00021 -0.00465 -0.00486 -0.82217 D143 -2.92159 0.00010 -0.00018 -0.00513 -0.00532 -2.92691 D144 -0.84341 0.00003 0.00018 -0.00180 -0.00162 -0.84503 D145 -2.92982 0.00015 -0.00011 -0.00100 -0.00110 -2.93092 D146 1.24909 0.00009 -0.00008 -0.00148 -0.00156 1.24753 D147 -2.88639 -0.00022 0.00031 -0.00486 -0.00456 -2.89095 D148 1.31039 -0.00009 0.00002 -0.00406 -0.00405 1.30635 D149 -0.79389 -0.00016 0.00005 -0.00455 -0.00450 -0.79839 D150 0.30484 0.00012 -0.00105 -0.00088 -0.00193 0.30291 D151 -1.82621 0.00050 -0.00135 0.00116 -0.00020 -1.82641 D152 2.38625 0.00042 -0.00144 -0.00019 -0.00163 2.38462 D153 -2.26504 0.00086 -0.00515 -0.03295 -0.03810 -2.30314 D154 -0.14660 0.00062 -0.00484 -0.03239 -0.03723 -0.18384 D155 1.89156 0.00123 -0.00516 -0.03280 -0.03796 1.85360 D156 0.23882 -0.00017 0.00079 0.00244 0.00323 0.24205 D157 2.28951 0.00004 0.00081 0.00208 0.00290 2.29241 D158 -1.87422 0.00068 0.00083 0.00358 0.00441 -1.86981 D159 2.30574 -0.00047 0.00106 0.00116 0.00222 2.30795 D160 -1.92676 -0.00026 0.00108 0.00080 0.00189 -1.92488 D161 0.19270 0.00038 0.00110 0.00230 0.00340 0.19610 D162 -1.88592 -0.00034 0.00102 0.00249 0.00351 -1.88241 D163 0.16476 -0.00014 0.00104 0.00213 0.00318 0.16794 D164 2.28423 0.00051 0.00106 0.00363 0.00469 2.28892 D165 0.87272 -0.00003 -0.00243 -0.01719 -0.01962 0.85311 D166 3.03363 0.00007 -0.00240 -0.01600 -0.01840 3.01523 D167 -1.18526 0.00014 -0.00240 -0.01592 -0.01832 -1.20358 D168 -1.22694 -0.00131 -0.00165 -0.00696 -0.00861 -1.23555 D169 0.76532 0.00050 -0.00113 -0.00163 -0.00275 0.76256 D170 2.90628 0.00010 -0.00086 -0.00287 -0.00373 2.90254 D171 3.03257 -0.00119 -0.00140 -0.00467 -0.00607 3.02650 D172 -1.25836 0.00061 -0.00088 0.00066 -0.00022 -1.25858 D173 0.88260 0.00021 -0.00061 -0.00058 -0.00120 0.88140 D174 0.95015 -0.00090 -0.00146 -0.00598 -0.00744 0.94271 D175 2.94241 0.00090 -0.00094 -0.00065 -0.00159 2.94082 D176 -1.19982 0.00050 -0.00067 -0.00189 -0.00257 -1.20239 D177 -1.23371 0.00009 -0.00026 -0.00662 -0.00688 -1.24059 D178 2.90986 -0.00047 -0.00026 -0.00652 -0.00678 2.90307 D179 0.84548 0.00018 -0.00040 -0.00726 -0.00766 0.83783 D180 -3.05261 0.00086 0.00875 0.05277 0.06153 -2.99108 D181 -1.00702 0.00095 0.00671 0.05393 0.06063 -0.94639 D182 1.17227 0.00064 0.00794 0.05428 0.06222 1.23449 D183 0.56206 -0.00148 0.00106 -0.01200 -0.01093 0.55113 D184 -2.61017 -0.00057 0.00166 -0.00532 -0.00365 -2.61383 D185 2.04565 0.00139 0.00085 -0.01070 -0.00985 2.03580 D186 1.27436 -0.00025 0.01025 0.06718 0.07743 1.35179 D187 -2.96555 -0.00028 0.01002 0.06712 0.07715 -2.88840 D188 -0.88100 0.00003 0.00985 0.06490 0.07475 -0.80626 D189 -3.05238 0.00006 -0.00286 0.01356 0.01070 -3.04169 D190 1.08181 0.00011 -0.00199 0.00897 0.00698 1.08879 D191 -0.99332 0.00010 -0.00199 0.01060 0.00861 -0.98471 D192 1.12724 0.00008 -0.00270 0.01168 0.00898 1.13621 D193 -1.02176 0.00013 -0.00183 0.00709 0.00526 -1.01649 D194 -3.09689 0.00012 -0.00183 0.00872 0.00689 -3.09000 D195 -1.00840 0.00011 -0.00330 0.00642 0.00313 -1.00527 D196 3.12579 0.00016 -0.00242 0.00184 -0.00058 3.12521 D197 1.05066 0.00015 -0.00242 0.00346 0.00105 1.05171 D198 1.01098 0.00009 -0.00028 -0.00097 -0.00126 1.00971 D199 -1.07753 -0.00001 0.00014 -0.00129 -0.00115 -1.07868 D200 -3.11163 -0.00025 -0.00013 -0.00132 -0.00145 -3.11308 D201 2.79237 0.00002 -0.00298 -0.03800 -0.04099 2.75138 D202 -0.39870 -0.00026 -0.00532 -0.02577 -0.03111 -0.42981 D203 -1.43237 0.00009 -0.00343 -0.04395 -0.04737 -1.47973 D204 1.65974 -0.00018 -0.00577 -0.03172 -0.03749 1.62226 D205 0.63304 0.00021 -0.00294 -0.04127 -0.04420 0.58884 D206 -2.55803 -0.00006 -0.00528 -0.02905 -0.03432 -2.59235 D207 2.96935 -0.00003 0.00055 0.00459 0.00513 2.97448 D208 0.90514 -0.00007 0.00094 0.00484 0.00578 0.91093 D209 -1.13718 -0.00008 0.00032 0.00657 0.00688 -1.13030 D210 0.93929 0.00009 0.00039 0.00774 0.00811 0.94741 D211 -1.12491 0.00005 0.00078 0.00799 0.00877 -1.11615 D212 3.11595 0.00004 0.00016 0.00972 0.00987 3.12581 D213 -1.21253 -0.00004 0.00062 0.00574 0.00636 -1.20616 D214 3.00645 -0.00008 0.00102 0.00600 0.00702 3.01347 D215 0.96413 -0.00009 0.00040 0.00772 0.00812 0.97224 D216 -0.95557 -0.00019 0.00116 -0.00474 -0.00358 -0.95915 D217 -3.05347 -0.00009 0.00104 -0.00176 -0.00072 -3.05419 D218 1.12341 -0.00018 0.00097 -0.00376 -0.00280 1.12062 D219 -2.95941 -0.00012 -0.00015 -0.00013 -0.00029 -2.95970 D220 -0.85712 -0.00004 0.00001 0.00083 0.00083 -0.85629 D221 1.18393 0.00015 0.00020 0.00328 0.00349 1.18742 D222 -1.01277 -0.00015 -0.00328 -0.00649 -0.00977 -1.02254 D223 0.99516 0.00004 -0.00427 -0.01003 -0.01431 0.98085 D224 3.08883 0.00014 -0.00418 -0.01062 -0.01480 3.07404 D225 1.04863 -0.00019 -0.00364 -0.00871 -0.01235 1.03628 D226 3.05656 0.00000 -0.00463 -0.01226 -0.01690 3.03966 D227 -1.13295 0.00010 -0.00454 -0.01284 -0.01738 -1.15033 D228 3.09288 -0.00020 -0.00359 -0.01172 -0.01531 3.07757 D229 -1.18237 -0.00001 -0.00458 -0.01527 -0.01986 -1.20223 D230 0.91130 0.00010 -0.00449 -0.01585 -0.02034 0.89096 D231 -0.78386 -0.00013 0.00065 -0.01017 -0.00952 -0.79337 D232 1.36136 -0.00005 0.00003 -0.00760 -0.00758 1.35379 D233 -2.85055 -0.00005 0.00005 -0.00853 -0.00847 -2.85902 D234 -0.99296 -0.00015 0.00532 -0.00459 0.00073 -0.99223 D235 1.04361 -0.00009 0.00382 -0.00309 0.00072 1.04432 D236 3.11405 0.00013 0.00394 -0.00423 -0.00030 3.11376 D237 -3.03309 -0.00021 0.00608 -0.00408 0.00200 -3.03109 D238 -0.99652 -0.00015 0.00458 -0.00259 0.00199 -0.99454 D239 1.07392 0.00007 0.00471 -0.00373 0.00097 1.07490 D240 1.18732 -0.00018 0.00587 -0.00211 0.00377 1.19109 D241 -3.05930 -0.00013 0.00438 -0.00061 0.00376 -3.05554 D242 -0.98886 0.00010 0.00450 -0.00175 0.00275 -0.98611 D243 -1.43582 -0.00040 0.00201 0.00446 0.00646 -1.42935 D244 2.69267 -0.00031 0.00199 0.00159 0.00359 2.69626 D245 0.65897 -0.00035 0.00202 0.00510 0.00712 0.66609 D246 3.09724 -0.00012 -0.00176 0.00219 0.00045 3.09769 D247 0.00622 0.00018 0.00064 -0.01006 -0.00944 -0.00322 D248 1.07213 -0.00006 0.00034 0.00065 0.00099 1.07311 D249 -3.12629 -0.00001 0.00034 0.00124 0.00158 -3.12471 D250 -1.03758 0.00007 0.00037 0.00176 0.00213 -1.03545 Item Value Threshold Converged? Maximum Force 0.003785 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.667449 0.001800 NO RMS Displacement 0.105323 0.001200 NO Predicted change in Energy=-1.029491D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:23:02 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443275 0.171910 2.515387 2 6 0 -4.133865 -0.567054 0.340869 3 6 0 -5.550575 -0.100015 0.649209 4 6 0 -5.831210 -0.450423 2.130162 5 6 0 -4.656151 -0.117689 3.018816 6 1 0 -6.261072 -0.643433 0.015047 7 1 0 -6.691470 0.151413 2.453751 8 1 0 -4.838755 -0.156860 4.079816 9 1 0 -4.036619 -1.632489 0.561108 10 8 0 -3.213175 0.181429 1.165466 11 8 0 -3.624969 -0.204446 -0.907004 12 8 0 -5.725986 1.281486 0.408924 13 1 0 -4.860624 1.716113 0.471514 14 8 0 -6.079097 -1.845160 2.307662 15 1 0 -6.985055 -2.032670 2.011134 16 6 0 -2.163342 0.584478 3.197173 17 8 0 -1.950123 0.520458 4.509300 18 8 0 -1.248877 1.017246 2.503877 19 6 0 -2.875951 0.124335 5.534999 20 1 0 -3.715125 0.822069 5.590293 21 1 0 -3.222493 -0.900463 5.379276 22 1 0 -2.300551 0.180546 6.458707 23 6 0 -2.874947 -0.076950 -3.065702 24 6 0 -1.214375 -1.299791 -1.771387 25 6 0 -1.906611 -2.579606 -2.252279 26 6 0 -3.449559 -2.357596 -2.246484 27 6 0 -3.843667 -0.862426 -2.159300 28 1 0 -2.888446 -0.501564 -4.076971 29 1 0 -1.649399 -3.362783 -1.519883 30 1 0 -3.799572 -2.696679 -3.230095 31 1 0 -4.881171 -0.732787 -2.484903 32 1 0 -1.514910 -1.172528 -0.721611 33 8 0 -1.563970 -0.148947 -2.520504 34 8 0 0.178569 -1.312086 -1.700554 35 8 0 -1.499032 -2.967455 -3.547249 36 1 0 -0.612137 -3.369775 -3.449938 37 8 0 -4.150999 -3.098728 -1.251373 38 1 0 -3.526264 -3.627533 -0.734367 39 6 0 -3.325292 1.377742 -3.182470 40 8 0 -2.568770 2.254848 -2.490039 41 8 0 -4.294819 1.680703 -3.836203 42 6 0 1.934773 -0.059430 -2.787348 43 6 0 2.658022 -1.068388 -0.700332 44 6 0 3.010124 -2.248876 -1.635047 45 6 0 1.955483 -2.490056 -2.763900 46 6 0 1.010023 -1.288484 -2.875183 47 1 0 2.837144 -0.282356 -3.378093 48 1 0 3.057094 -3.148153 -1.001102 49 1 0 2.526366 -2.575822 -3.697664 50 1 0 0.411404 -1.289975 -3.785590 51 1 0 1.829071 -1.340362 -0.052555 52 8 0 2.288534 0.131160 -1.417694 53 8 0 3.790029 -0.724550 0.052369 54 8 0 4.253064 -2.010882 -2.275936 55 1 0 4.873885 -1.747595 -1.572783 56 8 0 1.149960 -3.652330 -2.566438 57 1 0 1.699592 -4.439622 -2.709366 58 6 0 1.353944 1.252255 -3.329329 59 8 0 1.994579 2.401922 -3.006513 60 8 0 0.351338 1.292522 -3.999463 61 6 0 3.425090 2.447446 -2.804053 62 1 0 3.925567 2.440219 -3.777142 63 1 0 3.617447 3.401041 -2.310785 64 1 0 3.775794 1.629694 -2.173781 65 6 0 4.977330 0.024645 1.958358 66 6 0 4.221064 2.289509 1.714248 67 6 0 2.828644 1.813317 1.276072 68 6 0 2.551037 0.443616 1.910742 69 6 0 3.639166 -0.553584 1.470401 70 1 0 4.945435 0.076240 3.057700 71 1 0 2.827302 1.705388 0.191144 72 1 0 2.656395 0.532015 3.001181 73 1 0 3.466042 -1.528746 1.941312 74 1 0 4.527003 3.178698 1.152399 75 8 0 5.213561 1.326902 1.422859 76 8 0 4.114246 2.576266 3.096218 77 1 0 4.920879 3.035667 3.380705 78 8 0 1.809667 2.758520 1.578336 79 1 0 1.963552 3.061934 2.490626 80 8 0 1.236117 -0.024491 1.619501 81 1 0 0.619775 0.400751 2.246820 82 6 0 6.146820 -0.894850 1.598977 83 8 0 7.308941 -0.238075 1.567070 84 8 0 6.013366 -2.085590 1.413298 85 6 0 8.472073 -1.045412 1.290758 86 1 0 8.387871 -1.508385 0.304612 87 1 0 9.315326 -0.356347 1.321169 88 1 0 8.580992 -1.826708 2.046704 89 6 0 -2.940949 3.639716 -2.676497 90 1 0 -2.196610 4.219802 -2.130610 91 1 0 -2.918459 3.894028 -3.737834 92 1 0 -3.943294 3.822886 -2.281773 93 19 0 -0.523997 1.324015 -0.243488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0741525 0.0384239 0.0326223 Leave Link 202 at Thu Oct 23 08:23:02 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9331.5449093021 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:23:02 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.81D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 827 828 828 828 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:23:05 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:23:05 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.006624 0.022778 0.005361 Rot= 0.999999 0.001437 0.000398 0.000727 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82813785431 Leave Link 401 at Thu Oct 23 08:23:25 2014, MaxMem= 1048576000 cpu: 156.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99380515092 DIIS: error= 4.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99380515092 IErMin= 1 ErrMin= 4.33D-03 ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-02 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.920 Goal= None Shift= 0.000 GapD= 0.920 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.35D-04 MaxDP=2.87D-02 OVMax= 3.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.35D-04 CP: 9.99D-01 E= -3496.05038563245 Delta-E= -0.056580481531 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05038563245 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-04 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: -0.607D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.604D-01 0.106D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=3.99D-03 DE=-5.66D-02 OVMax= 4.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.62D-05 CP: 9.99D-01 1.07D+00 E= -3496.05065433586 Delta-E= -0.000268703410 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05065433586 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 4.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-04 BMatP= 5.75D-04 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.465D-01 0.601D+00 0.445D+00 Coeff-En: 0.000D+00 0.327D+00 0.673D+00 Coeff: -0.144D-01 0.412D+00 0.602D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=4.59D-03 DE=-2.69D-04 OVMax= 4.46D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 9.99D-01 1.09D+00 3.13D-01 E= -3496.05093007357 Delta-E= -0.000275737702 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05093007357 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 5.75D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: -0.165D-01 0.181D+00 0.408D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.365D+00 0.635D+00 Coeff: -0.164D-01 0.180D+00 0.408D+00 0.428D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.69D-03 DE=-2.76D-04 OVMax= 3.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.22D-06 CP: 9.99D-01 1.09D+00 5.57D-01 5.23D-01 E= -3496.05120525114 Delta-E= -0.000275177570 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05120525114 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.600D-02 0.568D-01 0.224D+00 0.283D+00 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.599D-02 0.568D-01 0.224D+00 0.283D+00 0.442D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=5.50D-04 DE=-2.75D-04 OVMax= 8.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 9.99D-01 1.09D+00 5.68D-01 5.68D-01 6.01D-01 E= -3496.05121502748 Delta-E= -0.000009776342 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05121502748 IErMin= 6 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03-0.258D-02 0.464D-01 0.734D-01 0.225D+00 0.658D+00 Coeff: -0.269D-03-0.258D-02 0.464D-01 0.734D-01 0.225D+00 0.658D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=8.99D-05 DE=-9.78D-06 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.23D-07 CP: 9.99D-01 1.09D+00 5.74D-01 5.80D-01 6.39D-01 CP: 7.06D-01 E= -3496.05121553309 Delta-E= -0.000000505610 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05121553309 IErMin= 7 ErrMin= 4.15D-06 ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 7.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-03-0.699D-02 0.455D-02 0.139D-01 0.812D-01 0.347D+00 Coeff-Com: 0.560D+00 Coeff: 0.404D-03-0.699D-02 0.455D-02 0.139D-01 0.812D-01 0.347D+00 Coeff: 0.560D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=3.54D-05 DE=-5.06D-07 OVMax= 4.94D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 9.99D-01 1.09D+00 5.73D-01 5.81D-01 6.54D-01 CP: 7.64D-01 6.41D-01 E= -3496.05121559885 Delta-E= -0.000000065758 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05121559885 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 7.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.339D-02-0.171D-02 0.749D-03 0.221D-01 0.119D+00 Coeff-Com: 0.283D+00 0.580D+00 Coeff: 0.228D-03-0.339D-02-0.171D-02 0.749D-03 0.221D-01 0.119D+00 Coeff: 0.283D+00 0.580D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.56D-05 DE=-6.58D-08 OVMax= 2.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.35D-08 CP: 9.99D-01 1.09D+00 5.73D-01 5.81D-01 6.57D-01 CP: 7.73D-01 6.93D-01 7.53D-01 E= -3496.05121560269 Delta-E= -0.000000003845 Rises=F Damp=F DIIS: error= 8.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05121560269 IErMin= 9 ErrMin= 8.57D-07 ErrMax= 8.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 6.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-04-0.936D-03-0.168D-02-0.164D-02 0.727D-03 0.179D-01 Coeff-Com: 0.865D-01 0.364D+00 0.536D+00 Coeff: 0.734D-04-0.936D-03-0.168D-02-0.164D-02 0.727D-03 0.179D-01 Coeff: 0.865D-01 0.364D+00 0.536D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=8.53D-06 DE=-3.85D-09 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 9.99D-01 1.09D+00 5.73D-01 5.82D-01 6.57D-01 CP: 7.74D-01 7.01D-01 8.24D-01 6.37D-01 E= -3496.05121560417 Delta-E= -0.000000001473 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05121560417 IErMin=10 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.907D-04-0.735D-03-0.103D-02-0.240D-02-0.495D-02 Coeff-Com: 0.138D-01 0.138D+00 0.320D+00 0.537D+00 Coeff: 0.126D-04-0.907D-04-0.735D-03-0.103D-02-0.240D-02-0.495D-02 Coeff: 0.138D-01 0.138D+00 0.320D+00 0.537D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.06D-06 DE=-1.47D-09 OVMax= 3.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 9.99D-01 1.09D+00 5.74D-01 5.82D-01 6.57D-01 CP: 7.74D-01 7.08D-01 8.37D-01 7.02D-01 6.59D-01 E= -3496.05121560501 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05121560501 IErMin=11 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-05 0.806D-04-0.205D-03-0.387D-03-0.154D-02-0.545D-02 Coeff-Com: -0.389D-02 0.325D-01 0.120D+00 0.330D+00 0.529D+00 Coeff: -0.272D-05 0.806D-04-0.205D-03-0.387D-03-0.154D-02-0.545D-02 Coeff: -0.389D-02 0.325D-01 0.120D+00 0.330D+00 0.529D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=7.90D-07 DE=-8.46D-10 OVMax= 8.54D-07 SCF Done: E(RB3LYP) = -3496.05121561 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0075 KE= 3.470013173602D+03 PE=-2.683437323813D+04 EE= 1.053676393962D+04 Leave Link 502 at Thu Oct 23 08:29:05 2014, MaxMem= 1048576000 cpu: 2713.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:29:06 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:29:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:30:38 2014, MaxMem= 1048576000 cpu: 735.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.97671375D-01-1.12852358D-01 2.97583663D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088024 -0.000546851 0.001849631 2 6 0.002683411 0.000656837 -0.001088731 3 6 -0.000748367 0.000894342 -0.000243458 4 6 0.000418882 -0.000414948 0.000835027 5 6 -0.000317274 -0.000102623 -0.000273676 6 1 0.000038564 -0.000177572 0.000372297 7 1 -0.000312404 0.000350911 -0.000356423 8 1 0.000087061 -0.000167362 0.000988426 9 1 0.000093829 -0.000152280 -0.000339963 10 8 0.001153010 -0.001651300 -0.000210118 11 8 -0.002917155 0.000471528 0.000737678 12 8 -0.000061833 -0.000043790 -0.000123061 13 1 0.000462569 -0.000204194 0.000105132 14 8 0.000175876 0.000120610 -0.000195656 15 1 0.000055106 -0.000012789 0.000086841 16 6 -0.001490827 0.003703972 0.000014771 17 8 0.000311611 0.000918365 -0.000551528 18 8 0.002024599 -0.002211496 -0.000243656 19 6 -0.000431682 -0.001370591 -0.000211773 20 1 -0.000042118 -0.000009300 -0.000076548 21 1 -0.000425420 0.000130265 -0.000269542 22 1 -0.000016184 -0.000336093 0.000001111 23 6 -0.001185602 -0.001436617 0.000973068 24 6 -0.000898796 0.001616309 -0.000023912 25 6 0.000441503 -0.000213384 0.000043580 26 6 -0.000226746 -0.000828735 -0.000761697 27 6 0.000818356 -0.000829255 -0.001061090 28 1 -0.000307152 0.000476390 -0.000011635 29 1 -0.000371664 -0.000067164 0.000067925 30 1 0.000750659 -0.000064533 -0.000432059 31 1 0.000095257 0.000160124 -0.000255233 32 1 0.000006261 -0.000028514 0.000039166 33 8 0.000476315 -0.000525556 0.000828808 34 8 0.000031768 -0.000703210 0.000437405 35 8 -0.000732407 -0.000292398 0.000469097 36 1 0.000142996 -0.000329770 0.000212893 37 8 -0.000033407 0.003479103 0.002081127 38 1 0.000279702 -0.002028281 -0.001755717 39 6 0.000002697 0.000855839 -0.000593674 40 8 0.000576130 -0.001215901 -0.000088286 41 8 0.000098661 0.000021023 0.000150172 42 6 -0.000340858 0.000127582 -0.000116800 43 6 -0.000000826 -0.000036394 0.000120035 44 6 0.000469904 0.000360834 -0.000032522 45 6 -0.000158448 0.000220395 0.000162393 46 6 0.000232073 0.000352053 -0.000456261 47 1 0.000306024 0.000627482 -0.000067207 48 1 -0.000084371 0.000121581 0.000138035 49 1 -0.000102099 0.000132846 -0.000028176 50 1 0.000513293 -0.000166545 -0.000223247 51 1 -0.000085080 -0.000406161 0.000090413 52 8 0.000411992 -0.001548640 -0.000784061 53 8 -0.000822762 -0.000102869 0.000489868 54 8 -0.000372248 0.000068258 0.000184791 55 1 0.000119849 -0.000233354 -0.000066975 56 8 -0.000140090 0.000393922 0.000219876 57 1 0.000009118 0.000146447 -0.000115096 58 6 -0.000035242 0.001210321 -0.001129010 59 8 -0.000527158 -0.001446703 0.000591412 60 8 0.000526344 -0.000077230 -0.000163777 61 6 -0.000046152 0.000524637 0.000790266 62 1 0.000095894 -0.000391307 0.000027399 63 1 -0.000061205 0.000199012 -0.000371996 64 1 0.000077785 0.000182030 -0.000525790 65 6 -0.000056189 0.000171003 0.001413702 66 6 -0.000280059 0.000490723 0.000506714 67 6 0.000312284 -0.000304356 -0.000800727 68 6 0.001102256 -0.000412750 0.001098314 69 6 0.000241319 -0.000285177 -0.000158023 70 1 -0.000070577 0.000191342 -0.000060116 71 1 0.000040775 0.000092013 0.000422196 72 1 -0.000133691 0.000334758 -0.000193728 73 1 0.000051089 0.000065410 -0.000149403 74 1 0.000178513 -0.000040132 0.000086361 75 8 -0.000005043 -0.000169740 -0.000170808 76 8 0.000008382 -0.000017586 -0.000466068 77 1 0.000007379 -0.000008662 0.000055037 78 8 0.000031692 0.000534357 0.000097118 79 1 -0.000180697 -0.000003520 0.000044665 80 8 -0.001621361 0.000556936 0.000049869 81 1 -0.000354592 -0.000634649 -0.000609231 82 6 0.000631473 0.000830270 -0.002688626 83 8 -0.000949839 -0.000156594 0.000765806 84 8 0.000234893 -0.000367058 0.000970688 85 6 0.000710195 -0.000398570 -0.000125698 86 1 -0.000147767 0.000035111 0.000005170 87 1 -0.000102548 0.000022268 0.000031306 88 1 -0.000036125 0.000051569 -0.000017662 89 6 -0.000547483 0.000925920 -0.000321672 90 1 0.000106334 -0.000082851 0.000091238 91 1 0.000004206 -0.000011071 0.000124865 92 1 -0.000014732 -0.000347840 -0.000017437 93 19 0.000236418 0.000789568 0.000155864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703972 RMS 0.000711095 Leave Link 716 at Thu Oct 23 08:30:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009865117 RMS 0.000957321 Search for a local minimum. Step number 32 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95732D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -1.37D-03 DEPred=-1.03D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 2.4814D+00 1.6739D+00 Trust test= 1.33D+00 RLast= 5.58D-01 DXMaxT set to 1.67D+00 ITU= 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 ITU= 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00019 0.00273 0.00284 0.00323 0.00337 Eigenvalues --- 0.00401 0.00531 0.00553 0.00715 0.00776 Eigenvalues --- 0.00977 0.01037 0.01046 0.01248 0.01279 Eigenvalues --- 0.01358 0.01363 0.01442 0.01473 0.01500 Eigenvalues --- 0.01516 0.01518 0.01536 0.01549 0.01582 Eigenvalues --- 0.01598 0.01621 0.01654 0.01671 0.01681 Eigenvalues --- 0.01711 0.01785 0.01913 0.01944 0.02030 Eigenvalues --- 0.02150 0.02230 0.02238 0.02374 0.02406 Eigenvalues --- 0.02774 0.02909 0.03068 0.03171 0.03391 Eigenvalues --- 0.03561 0.03719 0.03775 0.03879 0.04214 Eigenvalues --- 0.04310 0.04457 0.04493 0.04523 0.04605 Eigenvalues --- 0.04649 0.04716 0.04781 0.04864 0.04890 Eigenvalues --- 0.04980 0.05008 0.05130 0.05247 0.05291 Eigenvalues --- 0.05411 0.05468 0.05538 0.05566 0.05652 Eigenvalues --- 0.05701 0.05788 0.05920 0.06073 0.06351 Eigenvalues --- 0.06448 0.06493 0.06513 0.06644 0.06711 Eigenvalues --- 0.06779 0.06932 0.07010 0.07116 0.07206 Eigenvalues --- 0.07306 0.07362 0.07523 0.07944 0.07950 Eigenvalues --- 0.08005 0.08117 0.08618 0.08728 0.09111 Eigenvalues --- 0.09249 0.09452 0.09997 0.10124 0.10178 Eigenvalues --- 0.10196 0.10322 0.10347 0.10412 0.10718 Eigenvalues --- 0.10762 0.10771 0.10869 0.10884 0.11447 Eigenvalues --- 0.11854 0.11986 0.12704 0.13371 0.13977 Eigenvalues --- 0.14528 0.14974 0.15381 0.15598 0.15734 Eigenvalues --- 0.15803 0.15891 0.15917 0.15969 0.15983 Eigenvalues --- 0.15991 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16015 0.16024 Eigenvalues --- 0.16035 0.16050 0.16098 0.16322 0.16417 Eigenvalues --- 0.16722 0.16958 0.17162 0.17492 0.17714 Eigenvalues --- 0.18411 0.18775 0.19034 0.19214 0.19300 Eigenvalues --- 0.19755 0.19864 0.20006 0.20294 0.20481 Eigenvalues --- 0.21161 0.21665 0.22530 0.23419 0.23595 Eigenvalues --- 0.23780 0.24212 0.24709 0.24754 0.24849 Eigenvalues --- 0.24940 0.24983 0.24990 0.25055 0.25164 Eigenvalues --- 0.25319 0.25426 0.25701 0.25835 0.26091 Eigenvalues --- 0.26310 0.26357 0.26596 0.26716 0.26849 Eigenvalues --- 0.27219 0.27376 0.27942 0.28647 0.28902 Eigenvalues --- 0.29459 0.29898 0.30956 0.31032 0.31139 Eigenvalues --- 0.31468 0.31482 0.31547 0.31568 0.31613 Eigenvalues --- 0.31638 0.31644 0.31707 0.31751 0.31784 Eigenvalues --- 0.31844 0.31950 0.31998 0.32032 0.32088 Eigenvalues --- 0.32119 0.32594 0.33214 0.33399 0.33531 Eigenvalues --- 0.33603 0.33947 0.34059 0.34158 0.34181 Eigenvalues --- 0.34224 0.34239 0.34253 0.34371 0.34381 Eigenvalues --- 0.34462 0.35560 0.37591 0.38759 0.39442 Eigenvalues --- 0.39609 0.40429 0.40890 0.40952 0.41193 Eigenvalues --- 0.41804 0.42279 0.42596 0.43297 0.43381 Eigenvalues --- 0.43524 0.43973 0.44073 0.44264 0.44334 Eigenvalues --- 0.44490 0.44793 0.45105 0.45295 0.45485 Eigenvalues --- 0.45807 0.46272 0.46565 0.48587 0.49822 Eigenvalues --- 0.50844 0.52090 0.52853 0.54153 0.55549 Eigenvalues --- 0.56456 0.56922 0.57113 0.57528 0.57642 Eigenvalues --- 0.57807 0.58015 0.58210 0.58420 0.67962 Eigenvalues --- 0.89133 0.96665 0.97467 0.98577 1.01260 Eigenvalues --- 1.08881 1.72860 8.53990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-8.75461217D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.37D-03 SmlDif= 1.00D-05 RMS Error= 0.7091502522D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.86756 -1.86756 Iteration 1 RMS(Cart)= 0.66301334 RMS(Int)= 0.39520943 Iteration 2 RMS(Cart)= 0.36793507 RMS(Int)= 0.33244802 Iteration 3 RMS(Cart)= 0.42244490 RMS(Int)= 0.28315254 Iteration 4 RMS(Cart)= 0.33446343 RMS(Int)= 0.23923256 Iteration 5 RMS(Cart)= 0.41294020 RMS(Int)= 0.19962057 Iteration 6 RMS(Cart)= 0.39587703 RMS(Int)= 0.16416024 Iteration 7 RMS(Cart)= 0.25953337 RMS(Int)= 0.13422314 Iteration 8 RMS(Cart)= 0.25286386 RMS(Int)= 0.10900968 Iteration 9 RMS(Cart)= 0.25830863 RMS(Int)= 0.08467206 Iteration 10 RMS(Cart)= 0.26206653 RMS(Int)= 0.06100238 Iteration 11 RMS(Cart)= 0.26308986 RMS(Int)= 0.04022397 Iteration 12 RMS(Cart)= 0.09497322 RMS(Int)= 0.02305216 Iteration 13 RMS(Cart)= 0.01522351 RMS(Int)= 0.01035114 Iteration 14 RMS(Cart)= 0.00746995 RMS(Int)= 0.00802649 Iteration 15 RMS(Cart)= 0.00030564 RMS(Int)= 0.00802151 Iteration 16 RMS(Cart)= 0.00000136 RMS(Int)= 0.00802151 Iteration 17 RMS(Cart)= 0.00000002 RMS(Int)= 0.00802151 ITry= 1 IFail=0 DXMaxC= 1.31D+01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.62374763 RMS(Int)= 0.37577820 Iteration 2 RMS(Cart)= 0.38889739 RMS(Int)= 0.31765275 Iteration 3 RMS(Cart)= 0.37576403 RMS(Int)= 0.27154371 Iteration 4 RMS(Cart)= 0.35448441 RMS(Int)= 0.23131699 Iteration 5 RMS(Cart)= 0.41101555 RMS(Int)= 0.19585146 Iteration 6 RMS(Cart)= 0.31573346 RMS(Int)= 0.16524080 Iteration 7 RMS(Cart)= 0.25604978 RMS(Int)= 0.14049179 Iteration 8 RMS(Cart)= 0.25716257 RMS(Int)= 0.11768395 Iteration 9 RMS(Cart)= 0.26040218 RMS(Int)= 0.09621335 Iteration 10 RMS(Cart)= 0.26179937 RMS(Int)= 0.07745661 Iteration 11 RMS(Cart)= 0.08069803 RMS(Int)= 0.06113112 Iteration 12 RMS(Cart)= 0.01505380 RMS(Int)= 0.04605644 Iteration 13 RMS(Cart)= 0.01490473 RMS(Int)= 0.03110407 Iteration 14 RMS(Cart)= 0.01491259 RMS(Int)= 0.01661634 Iteration 15 RMS(Cart)= 0.01413177 RMS(Int)= 0.00685763 Iteration 16 RMS(Cart)= 0.00280048 RMS(Int)= 0.00666021 Iteration 17 RMS(Cart)= 0.00005131 RMS(Int)= 0.00666019 Iteration 18 RMS(Cart)= 0.00000033 RMS(Int)= 0.00666019 ITry= 2 IFail=0 DXMaxC= 1.19D+01 DCOld= 1.31D+01 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.58614165 RMS(Int)= 0.34490039 Iteration 2 RMS(Cart)= 0.42240435 RMS(Int)= 0.29345648 Iteration 3 RMS(Cart)= 0.33717905 RMS(Int)= 0.25071043 Iteration 4 RMS(Cart)= 0.38267429 RMS(Int)= 0.21417951 Iteration 5 RMS(Cart)= 0.38372881 RMS(Int)= 0.18257315 Iteration 6 RMS(Cart)= 0.25791622 RMS(Int)= 0.15678839 Iteration 7 RMS(Cart)= 0.25148452 RMS(Int)= 0.13489616 Iteration 8 RMS(Cart)= 0.25692920 RMS(Int)= 0.11433828 Iteration 9 RMS(Cart)= 0.25911007 RMS(Int)= 0.09620795 Iteration 10 RMS(Cart)= 0.06619631 RMS(Int)= 0.08002511 Iteration 11 RMS(Cart)= 0.01499352 RMS(Int)= 0.06484508 Iteration 12 RMS(Cart)= 0.01487460 RMS(Int)= 0.04971476 Iteration 13 RMS(Cart)= 0.01489015 RMS(Int)= 0.03465119 Iteration 14 RMS(Cart)= 0.01490668 RMS(Int)= 0.01980563 Iteration 15 RMS(Cart)= 0.01492182 RMS(Int)= 0.00679910 Iteration 16 RMS(Cart)= 0.00468546 RMS(Int)= 0.00542371 Iteration 17 RMS(Cart)= 0.00012538 RMS(Int)= 0.00542268 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.00542268 ITry= 3 IFail=0 DXMaxC= 1.05D+01 DCOld= 1.19D+01 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.53963204 RMS(Int)= 0.30033935 Iteration 2 RMS(Cart)= 0.41981703 RMS(Int)= 0.25138129 Iteration 3 RMS(Cart)= 0.32247042 RMS(Int)= 0.21078772 Iteration 4 RMS(Cart)= 0.39876047 RMS(Int)= 0.17646487 Iteration 5 RMS(Cart)= 0.29518067 RMS(Int)= 0.14789780 Iteration 6 RMS(Cart)= 0.25013350 RMS(Int)= 0.12513491 Iteration 7 RMS(Cart)= 0.25242975 RMS(Int)= 0.10415681 Iteration 8 RMS(Cart)= 0.25528975 RMS(Int)= 0.08573871 Iteration 9 RMS(Cart)= 0.05976903 RMS(Int)= 0.06954294 Iteration 10 RMS(Cart)= 0.01495476 RMS(Int)= 0.05436022 Iteration 11 RMS(Cart)= 0.01489296 RMS(Int)= 0.03922925 Iteration 12 RMS(Cart)= 0.01490270 RMS(Int)= 0.02419300 Iteration 13 RMS(Cart)= 0.01491613 RMS(Int)= 0.00969950 Iteration 14 RMS(Cart)= 0.00851625 RMS(Int)= 0.00433517 Iteration 15 RMS(Cart)= 0.00048267 RMS(Int)= 0.00431001 Iteration 16 RMS(Cart)= 0.00000115 RMS(Int)= 0.00431001 Iteration 17 RMS(Cart)= 0.00000000 RMS(Int)= 0.00431001 ITry= 4 IFail=0 DXMaxC= 9.27D+00 DCOld= 1.05D+01 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.49690732 RMS(Int)= 0.25635841 Iteration 2 RMS(Cart)= 0.39445252 RMS(Int)= 0.20967166 Iteration 3 RMS(Cart)= 0.33960494 RMS(Int)= 0.17142703 Iteration 4 RMS(Cart)= 0.36710042 RMS(Int)= 0.13968429 Iteration 5 RMS(Cart)= 0.25441487 RMS(Int)= 0.11474581 Iteration 6 RMS(Cart)= 0.24648871 RMS(Int)= 0.09335115 Iteration 7 RMS(Cart)= 0.24967917 RMS(Int)= 0.07473213 Iteration 8 RMS(Cart)= 0.04728012 RMS(Int)= 0.05855369 Iteration 9 RMS(Cart)= 0.01494025 RMS(Int)= 0.04337336 Iteration 10 RMS(Cart)= 0.01492578 RMS(Int)= 0.02825046 Iteration 11 RMS(Cart)= 0.01492744 RMS(Int)= 0.01331834 Iteration 12 RMS(Cart)= 0.01249384 RMS(Int)= 0.00347951 Iteration 13 RMS(Cart)= 0.00106370 RMS(Int)= 0.00332342 Iteration 14 RMS(Cart)= 0.00000493 RMS(Int)= 0.00332342 Iteration 15 RMS(Cart)= 0.00000000 RMS(Int)= 0.00332342 ITry= 5 IFail=0 DXMaxC= 8.18D+00 DCOld= 9.27D+00 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.46151740 RMS(Int)= 0.21303699 Iteration 2 RMS(Cart)= 0.36166409 RMS(Int)= 0.16900154 Iteration 3 RMS(Cart)= 0.36672172 RMS(Int)= 0.13356938 Iteration 4 RMS(Cart)= 0.27411259 RMS(Int)= 0.10553460 Iteration 5 RMS(Cart)= 0.23939533 RMS(Int)= 0.08351302 Iteration 6 RMS(Cart)= 0.24199130 RMS(Int)= 0.06442716 Iteration 7 RMS(Cart)= 0.04649368 RMS(Int)= 0.04820735 Iteration 8 RMS(Cart)= 0.01497566 RMS(Int)= 0.03302722 Iteration 9 RMS(Cart)= 0.01497072 RMS(Int)= 0.01792830 Iteration 10 RMS(Cart)= 0.01496397 RMS(Int)= 0.00380691 Iteration 11 RMS(Cart)= 0.00301992 RMS(Int)= 0.00246513 Iteration 12 RMS(Cart)= 0.00006039 RMS(Int)= 0.00246446 Iteration 13 RMS(Cart)= 0.00000009 RMS(Int)= 0.00246446 ITry= 6 IFail=0 DXMaxC= 6.86D+00 DCOld= 8.18D+00 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.43422262 RMS(Int)= 0.17050831 Iteration 2 RMS(Cart)= 0.32610343 RMS(Int)= 0.12935064 Iteration 3 RMS(Cart)= 0.33932592 RMS(Int)= 0.09711458 Iteration 4 RMS(Cart)= 0.24354397 RMS(Int)= 0.07324560 Iteration 5 RMS(Cart)= 0.23385417 RMS(Int)= 0.05357030 Iteration 6 RMS(Cart)= 0.03823989 RMS(Int)= 0.03733787 Iteration 7 RMS(Cart)= 0.01502151 RMS(Int)= 0.02216895 Iteration 8 RMS(Cart)= 0.01502245 RMS(Int)= 0.00721496 Iteration 9 RMS(Cart)= 0.00681433 RMS(Int)= 0.00176273 Iteration 10 RMS(Cart)= 0.00031971 RMS(Int)= 0.00173495 Iteration 11 RMS(Cart)= 0.00000045 RMS(Int)= 0.00173495 ITry= 7 IFail=0 DXMaxC= 5.42D+00 DCOld= 6.86D+00 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.40701498 RMS(Int)= 0.12862185 Iteration 2 RMS(Cart)= 0.32158029 RMS(Int)= 0.09105535 Iteration 3 RMS(Cart)= 0.24325622 RMS(Int)= 0.06363584 Iteration 4 RMS(Cart)= 0.22420769 RMS(Int)= 0.04339439 Iteration 5 RMS(Cart)= 0.03947371 RMS(Int)= 0.02705407 Iteration 6 RMS(Cart)= 0.01507598 RMS(Int)= 0.01191910 Iteration 7 RMS(Cart)= 0.01164659 RMS(Int)= 0.00144109 Iteration 8 RMS(Cart)= 0.00091044 RMS(Int)= 0.00113707 Iteration 9 RMS(Cart)= 0.00000340 RMS(Int)= 0.00113707 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113707 ITry= 8 IFail=0 DXMaxC= 4.17D+00 DCOld= 5.42D+00 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.36854056 RMS(Int)= 0.08795104 Iteration 2 RMS(Cart)= 0.27615812 RMS(Int)= 0.05463531 Iteration 3 RMS(Cart)= 0.22048257 RMS(Int)= 0.03296090 Iteration 4 RMS(Cart)= 0.03803711 RMS(Int)= 0.01643896 Iteration 5 RMS(Cart)= 0.01512689 RMS(Int)= 0.00198258 Iteration 6 RMS(Cart)= 0.00187048 RMS(Int)= 0.00067381 Iteration 7 RMS(Cart)= 0.00002398 RMS(Int)= 0.00067339 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067339 ITry= 9 IFail=0 DXMaxC= 3.06D+00 DCOld= 4.17D+00 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30329035 RMS(Int)= 0.04827729 Iteration 2 RMS(Cart)= 0.19650996 RMS(Int)= 0.02250418 Iteration 3 RMS(Cart)= 0.03688421 RMS(Int)= 0.00589938 Iteration 4 RMS(Cart)= 0.00581468 RMS(Int)= 0.00041334 Iteration 5 RMS(Cart)= 0.00022880 RMS(Int)= 0.00034676 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00034676 ITry=10 IFail=0 DXMaxC= 1.92D+00 DCOld= 3.06D+00 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54123 0.00027 0.00102 0.00317 0.00141 2.54263 R2 2.58784 0.00129 -0.00372 -0.02980 -0.00657 2.58126 R3 2.84921 -0.00044 0.00026 -0.00343 -0.00008 2.84913 R4 2.87851 0.00054 -0.00377 -0.03113 -0.00680 2.87171 R5 2.06414 0.00009 -0.00333 -0.03086 -0.00642 2.05772 R6 2.73054 0.00046 -0.00672 -0.04747 -0.01150 2.71904 R7 2.63727 -0.00109 0.00421 0.05666 0.00988 2.64714 R8 2.92435 0.00025 -0.00813 -0.06722 -0.01504 2.90931 R9 2.07205 -0.00015 0.00029 0.00720 0.00100 2.07305 R10 2.67051 -0.00029 -0.00016 -0.00045 -0.00021 2.67030 R11 2.85416 -0.00030 -0.00236 -0.01963 -0.00435 2.84981 R12 2.07609 0.00033 -0.00330 -0.02614 -0.00592 2.07017 R13 2.69791 -0.00016 0.00819 0.06851 0.01504 2.71295 R14 2.03582 0.00096 -0.00249 -0.01806 -0.00429 2.03153 R15 2.70502 0.00074 -0.00490 -0.03610 -0.00851 2.69651 R16 1.83378 0.00033 -0.00116 -0.01025 -0.00219 1.83160 R17 1.83590 -0.00008 0.00069 0.00573 0.00127 1.83717 R18 2.51500 -0.00116 -0.00612 -0.04154 -0.01027 2.50472 R19 2.31766 0.00087 -0.00134 -0.00319 -0.00166 2.31600 R20 2.71630 0.00063 -0.00468 -0.03833 -0.00852 2.70778 R21 2.06500 0.00002 0.00247 0.01845 0.00432 2.06932 R22 2.06539 0.00005 -0.00052 -0.00518 -0.00104 2.06435 R23 2.05927 -0.00003 -0.00038 -0.00228 -0.00060 2.05866 R24 2.91346 -0.00159 0.01015 0.07391 0.01786 2.93132 R25 2.07280 -0.00017 -0.00229 -0.01194 -0.00349 2.06931 R26 2.68653 -0.00082 -0.00529 -0.05264 -0.00983 2.67670 R27 2.88614 0.00011 0.00666 0.04230 0.01089 2.89703 R28 2.89589 0.00144 0.00261 0.03318 0.00557 2.90146 R29 2.07745 0.00003 -0.00147 -0.01141 -0.00261 2.07484 R30 2.67771 -0.00167 0.00231 0.02615 0.00524 2.68295 R31 2.63579 -0.00017 -0.00599 -0.03984 -0.00997 2.62582 R32 2.94580 -0.00032 -0.00628 -0.04472 -0.01146 2.93434 R33 2.08378 0.00001 0.00240 0.02280 0.00468 2.08846 R34 2.66813 -0.00063 0.00144 0.01416 0.00285 2.67098 R35 2.92661 -0.00093 -0.01067 -0.09027 -0.01990 2.90671 R36 2.07438 0.00017 0.00222 0.02597 0.00481 2.07919 R37 2.69347 -0.00065 0.00069 0.00601 0.00129 2.69476 R38 2.06943 0.00000 0.00004 0.00276 0.00032 2.06975 R39 2.71991 0.00074 -0.00174 -0.00634 -0.00237 2.71754 R40 1.84953 0.00029 0.00221 0.01944 0.00416 1.85369 R41 1.82945 0.00035 -0.00050 -0.00450 -0.00095 1.82850 R42 2.55015 -0.00052 0.00165 0.01847 0.00350 2.55365 R43 2.28269 -0.00016 -0.00121 -0.01025 -0.00223 2.28045 R44 2.73269 0.00059 -0.00035 -0.00754 -0.00111 2.73159 R45 2.91131 0.00010 0.00306 0.01962 0.00504 2.91636 R46 2.08123 0.00016 -0.00145 -0.00956 -0.00240 2.07883 R47 2.69736 -0.00098 0.00032 -0.00268 0.00005 2.69742 R48 2.89790 0.00096 0.00191 0.01043 0.00295 2.90085 R49 2.92219 0.00006 -0.00272 -0.01850 -0.00457 2.91762 R50 2.05342 0.00022 -0.00373 -0.02470 -0.00620 2.04721 R51 2.73197 -0.00069 0.00504 0.05166 0.01020 2.74217 R52 2.64981 -0.00054 -0.00154 -0.00962 -0.00250 2.64731 R53 2.95472 0.00070 0.00053 0.00605 0.00112 2.95584 R54 2.08110 -0.00002 -0.00087 -0.00585 -0.00146 2.07964 R55 2.68067 -0.00030 0.00320 0.02900 0.00610 2.68677 R56 2.89693 -0.00067 0.00009 0.00514 0.00060 2.89753 R57 2.07455 -0.00004 -0.00144 -0.01002 -0.00244 2.07211 R58 2.69823 -0.00035 0.00009 0.00036 0.00013 2.69836 R59 2.05901 -0.00010 -0.00112 -0.01007 -0.00213 2.05688 R60 2.71411 0.00022 0.00603 0.05916 0.01194 2.72605 R61 1.84106 -0.00003 0.00091 0.00600 0.00151 1.84257 R62 1.83445 -0.00010 0.00022 0.00191 0.00041 1.83486 R63 2.56081 -0.00089 -0.00258 -0.00795 -0.00338 2.55744 R64 2.28017 -0.00035 -0.00280 -0.01865 -0.00466 2.27551 R65 6.82770 0.00003 0.05847 0.55976 0.11445 6.94215 R66 2.73157 0.00007 -0.00139 -0.01086 -0.00248 2.72909 R67 2.06788 0.00002 -0.00100 -0.00806 -0.00181 2.06607 R68 2.06115 -0.00001 0.00097 0.00926 0.00190 2.06305 R69 2.06054 -0.00041 -0.00059 -0.00585 -0.00117 2.05937 R70 2.90498 0.00040 0.00124 0.01791 0.00302 2.90800 R71 2.08062 -0.00005 0.00012 0.00356 0.00047 2.08109 R72 2.69803 -0.00001 -0.00078 -0.01312 -0.00205 2.69598 R73 2.89217 0.00049 -0.00146 -0.01375 -0.00284 2.88933 R74 2.90157 0.00002 -0.00402 -0.03390 -0.00740 2.89417 R75 2.07003 -0.00003 -0.00079 -0.00399 -0.00119 2.06884 R76 2.67018 0.00017 0.00036 0.00165 0.00051 2.67069 R77 2.67480 -0.00041 -0.00080 -0.00821 -0.00162 2.67318 R78 2.90056 0.00064 -0.00168 -0.00751 -0.00247 2.89809 R79 2.06034 -0.00043 -0.00095 -0.01299 -0.00225 2.05809 R80 2.68786 0.00049 0.00418 0.04171 0.00835 2.69621 R81 2.91063 0.00092 -0.00122 -0.00552 -0.00175 2.90888 R82 2.07696 -0.00018 0.00046 0.00616 0.00107 2.07803 R83 2.69441 0.00196 -0.00454 -0.03851 -0.00839 2.68602 R84 2.07239 -0.00013 -0.00099 -0.00837 -0.00182 2.07057 R85 1.83473 0.00002 0.00060 0.00417 0.00102 1.83575 R86 1.83995 0.00001 -0.00012 -0.00071 -0.00020 1.83975 R87 1.84598 -0.00044 0.00371 0.02998 0.00670 1.85268 R88 2.52326 -0.00069 -0.00059 -0.00236 -0.00082 2.52244 R89 2.29129 0.00019 -0.00139 -0.01253 -0.00264 2.28865 R90 2.72607 0.00052 -0.00054 -0.00800 -0.00134 2.72473 R91 2.06484 -0.00001 0.00012 0.00155 0.00027 2.06511 R92 2.05868 -0.00006 -0.00009 -0.00010 -0.00010 2.05858 R93 2.06469 -0.00005 0.00009 0.00109 0.00020 2.06489 R94 2.06018 0.00007 0.00109 0.00649 0.00174 2.06192 R95 2.06285 -0.00012 0.00085 0.00663 0.00152 2.06436 R96 2.06496 -0.00005 -0.00078 -0.00584 -0.00136 2.06359 A1 2.12008 0.00023 0.00807 0.07107 0.01446 2.13454 A2 2.28538 -0.00163 -0.00591 -0.06736 -0.01239 2.27298 A3 1.87676 0.00141 -0.00256 -0.00790 -0.00312 1.87364 A4 1.91884 0.00095 -0.00058 0.00189 -0.00095 1.91789 A5 1.89471 0.00016 0.01246 0.10723 0.02275 1.91745 A6 2.02693 -0.00072 -0.01649 -0.15099 -0.03162 1.99531 A7 1.91078 -0.00123 0.01061 0.07104 0.01743 1.92821 A8 1.98369 -0.00035 -0.00003 -0.01239 -0.00166 1.98203 A9 1.71463 0.00109 -0.00302 0.00863 -0.00147 1.71316 A10 1.86811 0.00024 0.00539 0.05771 0.01051 1.87862 A11 1.91095 0.00024 -0.01134 -0.10265 -0.02153 1.88942 A12 1.96142 -0.00072 0.00510 0.04584 0.01010 1.97152 A13 1.90050 -0.00036 0.00093 0.01756 0.00313 1.90362 A14 1.94075 0.00032 -0.01047 -0.11183 -0.02159 1.91916 A15 1.88149 0.00028 0.00992 0.08993 0.01885 1.90034 A16 1.95207 0.00039 -0.00546 -0.04424 -0.01079 1.94128 A17 1.87531 -0.00024 0.00186 0.02811 0.00505 1.88036 A18 1.95161 -0.00024 0.00135 0.00892 0.00226 1.95388 A19 1.89148 0.00020 0.00476 0.04442 0.00939 1.90087 A20 1.85162 -0.00032 -0.00312 -0.03280 -0.00600 1.84562 A21 1.94185 0.00024 0.00066 -0.00421 0.00009 1.94194 A22 2.12807 -0.00008 -0.00182 -0.01544 -0.00415 2.12393 A23 2.12869 -0.00017 -0.00365 -0.03131 -0.00640 2.12229 A24 2.02593 0.00024 0.00559 0.04742 0.01071 2.03664 A25 2.03967 -0.00042 0.00049 0.00085 -0.00042 2.03925 A26 2.22322 0.00091 -0.01307 -0.12591 -0.02566 2.19756 A27 1.89251 -0.00073 0.00353 0.04440 0.00797 1.90048 A28 1.88864 0.00007 -0.00472 -0.04301 -0.00902 1.87962 A29 2.17567 -0.00445 0.00916 0.06620 0.01397 2.18964 A30 2.06451 0.00301 -0.00525 -0.03740 -0.01079 2.05372 A31 2.04299 0.00146 -0.00303 -0.03009 -0.00785 2.03514 A32 2.23139 -0.00409 0.00962 0.07904 0.01752 2.24892 A33 1.93347 -0.00016 -0.00417 -0.04243 -0.00843 1.92504 A34 1.94008 -0.00007 0.00503 0.05127 0.01015 1.95023 A35 1.82405 0.00034 -0.00161 -0.00911 -0.00256 1.82149 A36 1.94165 -0.00028 0.00064 0.00285 0.00093 1.94258 A37 1.90675 0.00017 -0.00413 -0.04099 -0.00828 1.89847 A38 1.91406 0.00005 0.00406 0.03699 0.00773 1.92178 A39 1.91460 0.00012 -0.00719 -0.03885 -0.01097 1.90363 A40 1.90514 -0.00140 0.00419 0.02936 0.00679 1.91193 A41 1.92297 0.00134 0.00845 0.05120 0.01358 1.93655 A42 1.92337 0.00158 0.00035 0.01523 0.00179 1.92515 A43 1.86983 -0.00067 -0.00731 -0.05494 -0.01278 1.85705 A44 1.92780 -0.00092 0.00130 -0.00350 0.00107 1.92887 A45 1.84715 -0.00019 0.00937 0.07384 0.01709 1.86424 A46 1.98334 0.00089 0.00919 0.08970 0.01638 1.99973 A47 2.04845 0.00303 -0.01827 -0.14767 -0.03225 2.01620 A48 1.92130 -0.00069 -0.00905 -0.06996 -0.01591 1.90539 A49 1.79829 -0.00175 0.01016 0.08002 0.01820 1.81649 A50 1.85500 -0.00168 -0.00150 -0.02747 -0.00349 1.85151 A51 1.90393 -0.00167 0.01490 0.14992 0.02747 1.93140 A52 1.85393 0.00057 -0.01272 -0.13309 -0.02566 1.82826 A53 1.96799 0.00103 -0.00272 -0.01131 -0.00318 1.96481 A54 1.90664 -0.00021 0.01174 0.10304 0.02292 1.92956 A55 1.90526 0.00072 -0.01034 -0.09065 -0.01853 1.88672 A56 1.92489 -0.00050 0.00004 -0.01053 -0.00157 1.92332 A57 1.97098 -0.00016 0.00314 0.04146 0.00485 1.97583 A58 1.84240 0.00061 -0.00788 -0.07263 -0.01533 1.82708 A59 1.99945 -0.00041 0.01362 0.12298 0.02695 2.02640 A60 1.84162 0.00025 -0.01703 -0.15471 -0.03177 1.80985 A61 1.91502 -0.00044 -0.01146 -0.12209 -0.02291 1.89211 A62 1.88395 0.00028 0.01834 0.17332 0.03485 1.91879 A63 1.75600 0.00002 -0.00276 -0.03367 -0.00615 1.74985 A64 2.04221 -0.00297 0.02305 0.23789 0.04686 2.08907 A65 1.92885 0.00206 -0.00776 -0.06417 -0.01425 1.91460 A66 1.87431 0.00140 -0.00323 -0.04638 -0.00869 1.86562 A67 1.93925 -0.00077 -0.00020 -0.01575 -0.00161 1.93764 A68 1.91627 0.00023 -0.00877 -0.07904 -0.01634 1.89993 A69 2.06166 0.00039 0.00450 0.07425 0.01080 2.07246 A70 2.13568 0.00987 -0.01803 -0.13868 -0.03190 2.10378 A71 1.85804 -0.00028 0.00410 0.04103 0.00820 1.86624 A72 1.91696 -0.00083 0.00156 0.02118 0.00368 1.92065 A73 1.99823 -0.00044 0.00099 0.00229 -0.00051 1.99771 A74 2.11406 0.00029 0.00772 0.04978 0.01094 2.12499 A75 2.17078 0.00014 -0.00657 -0.04822 -0.01309 2.15769 A76 1.99545 -0.00079 -0.00213 -0.00900 -0.00303 1.99242 A77 1.87523 0.00035 -0.01015 -0.07464 -0.01762 1.85760 A78 1.88598 -0.00203 0.00270 0.00195 0.00278 1.88876 A79 2.02070 0.00139 0.00274 0.03059 0.00567 2.02637 A80 1.91629 0.00104 0.00120 0.01038 0.00225 1.91854 A81 1.86910 -0.00138 -0.00328 -0.03738 -0.00703 1.86206 A82 1.89525 0.00069 0.00662 0.06721 0.01324 1.90850 A83 1.92088 -0.00045 0.00156 0.01775 0.00331 1.92418 A84 1.97325 -0.00041 -0.00263 -0.02839 -0.00546 1.96779 A85 1.90482 0.00289 -0.00186 -0.02719 -0.00457 1.90025 A86 1.88442 0.00038 -0.00495 -0.03699 -0.00868 1.87574 A87 1.93610 -0.00129 0.00140 0.02373 0.00379 1.93989 A88 1.84339 -0.00122 0.00668 0.05300 0.01199 1.85537 A89 1.98294 -0.00102 0.00293 0.02358 0.00526 1.98820 A90 1.85994 -0.00001 -0.00252 -0.01269 -0.00380 1.85614 A91 1.92253 0.00067 -0.00154 -0.01333 -0.00284 1.91969 A92 1.89485 0.00012 -0.00080 -0.00423 -0.00120 1.89365 A93 1.86576 0.00039 -0.00060 -0.00844 -0.00144 1.86432 A94 1.93875 -0.00017 0.00268 0.01615 0.00429 1.94303 A95 1.92571 -0.00015 0.00007 -0.00046 -0.00001 1.92570 A96 1.84978 0.00063 -0.00481 -0.03064 -0.00785 1.84193 A97 1.98913 -0.00041 0.00373 0.02300 0.00603 1.99516 A98 1.89675 -0.00009 0.00175 0.01416 0.00316 1.89990 A99 1.87562 -0.00001 -0.00375 -0.02415 -0.00612 1.86950 A100 1.92560 0.00005 0.00311 0.01901 0.00502 1.93062 A101 1.88947 0.00036 0.01380 0.11828 0.02562 1.91508 A102 1.85895 -0.00281 -0.00715 -0.06422 -0.01352 1.84542 A103 1.94389 0.00196 -0.00336 -0.01474 -0.00499 1.93891 A104 1.82447 0.00093 -0.00356 -0.03147 -0.00664 1.81783 A105 1.95898 -0.00101 0.00031 -0.00812 -0.00057 1.95841 A106 1.98059 0.00042 0.00037 0.00293 0.00062 1.98121 A107 2.01384 0.00187 -0.00338 -0.02316 -0.00570 2.00813 A108 2.06505 -0.00313 0.00914 0.07355 0.01650 2.08155 A109 1.85210 0.00020 0.00076 0.00719 0.00148 1.85358 A110 1.89694 -0.00021 0.00040 0.00659 0.00106 1.89800 A111 2.05152 0.00061 0.00234 0.02602 0.00483 2.05635 A112 2.14070 -0.00033 0.00374 0.01977 0.00561 2.14631 A113 1.48268 0.00207 0.01157 0.08121 0.01970 1.50238 A114 2.09072 -0.00027 -0.00574 -0.04344 -0.01019 2.08053 A115 1.59621 -0.00176 -0.02116 -0.19264 -0.04046 1.55575 A116 1.61260 0.00002 0.02093 0.20202 0.04096 1.65356 A117 2.12697 0.00143 0.00793 0.07580 0.01551 2.14248 A118 1.90484 -0.00008 -0.01012 -0.09341 -0.01943 1.88541 A119 1.83942 -0.00006 0.00225 0.02963 0.00523 1.84465 A120 1.95588 0.00028 0.00414 0.04473 0.00864 1.96452 A121 1.90421 -0.00002 0.00275 0.01913 0.00468 1.90889 A122 1.94116 -0.00045 0.00735 0.06685 0.01408 1.95524 A123 1.91511 0.00034 -0.00673 -0.06984 -0.01370 1.90141 A124 1.88531 0.00002 -0.00306 -0.03532 -0.00680 1.87851 A125 1.94772 -0.00002 0.00270 0.02661 0.00533 1.95305 A126 1.94406 0.00017 -0.00809 -0.06758 -0.01494 1.92911 A127 1.91405 -0.00004 0.00287 0.01578 0.00456 1.91861 A128 1.85954 0.00017 -0.00633 -0.05130 -0.01171 1.84783 A129 1.91079 -0.00029 0.01144 0.10678 0.02219 1.93299 A130 1.93762 0.00017 -0.00026 0.00140 -0.00015 1.93747 A131 1.94641 -0.00015 -0.01059 -0.08942 -0.01961 1.92681 A132 1.84733 0.00000 0.00388 0.03425 0.00736 1.85468 A133 1.82456 -0.00010 0.00097 0.00521 0.00145 1.82601 A134 1.93629 -0.00006 0.00006 -0.00050 -0.00002 1.93626 A135 1.97400 0.00016 0.00572 0.04721 0.01047 1.98447 A136 1.89945 0.00006 -0.00200 -0.01049 -0.00325 1.89620 A137 1.89208 -0.00002 -0.00392 -0.03595 -0.00741 1.88468 A138 1.96376 -0.00021 0.01021 0.07945 0.01820 1.98197 A139 1.89959 0.00001 0.00178 0.01778 0.00353 1.90312 A140 1.95581 0.00016 -0.00187 -0.01072 -0.00289 1.95292 A141 1.85081 0.00000 -0.00451 -0.04305 -0.00881 1.84200 A142 1.90896 -0.00016 -0.00041 0.00146 -0.00043 1.90853 A143 1.89772 -0.00019 0.00170 0.01298 0.00293 1.90064 A144 1.95552 -0.00009 0.00069 0.01783 0.00250 1.95803 A145 1.84211 0.00029 -0.00774 -0.07919 -0.01558 1.82653 A146 1.96121 0.00001 0.00711 0.04991 0.01210 1.97330 A147 1.89385 0.00016 -0.00197 -0.00967 -0.00291 1.89095 A148 1.84080 0.00061 -0.00156 -0.00409 -0.00197 1.83883 A149 2.01922 -0.00067 0.00862 0.09904 0.01855 2.03777 A150 1.91208 -0.00009 -0.00298 -0.04255 -0.00726 1.90482 A151 1.85532 -0.00010 -0.00437 -0.04471 -0.00886 1.84646 A152 1.91303 0.00011 0.00091 0.00215 0.00116 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2.90307 0.00006 -0.01267 -0.12374 -0.02503 2.87804 D179 0.83783 0.00016 -0.01430 -0.13711 -0.02799 0.80984 D180 -2.99108 0.00058 0.11491 1.05201 0.22014 -2.77094 D181 -0.94639 0.00051 0.11323 1.04892 0.21813 -0.72826 D182 1.23449 0.00017 0.11619 1.07305 0.22346 1.45795 D183 0.55113 -0.00052 -0.02041 -0.10771 -0.03102 0.52011 D184 -2.61383 -0.00011 -0.00682 0.00261 -0.00659 -2.62042 D185 2.03580 0.00089 -0.01840 -0.11703 -0.03024 2.00556 D186 1.35179 -0.00044 0.14460 1.45772 0.29035 1.64214 D187 -2.88840 -0.00052 0.14408 1.45029 0.28910 -2.59930 D188 -0.80626 0.00001 0.13960 1.40856 0.28048 -0.52578 D189 -3.04169 -0.00034 0.01997 0.17640 0.03756 -3.00413 D190 1.08879 0.00017 0.01304 0.08650 0.02163 1.11042 D191 -0.98471 -0.00006 0.01608 0.12527 0.02854 -0.95617 D192 1.13621 -0.00029 0.01676 0.16362 0.03310 1.16932 D193 -1.01649 0.00022 0.00983 0.07372 0.01718 -0.99931 D194 -3.09000 -0.00001 0.01287 0.11250 0.02409 -3.06591 D195 -1.00527 -0.00003 0.00585 0.05509 0.01141 -0.99386 D196 3.12521 0.00048 -0.00109 -0.03481 -0.00452 3.12069 D197 1.05171 0.00025 0.00195 0.00396 0.00239 1.05410 D198 1.00971 -0.00003 -0.00236 -0.00122 -0.00261 1.00710 D199 -1.07868 -0.00002 -0.00214 0.01559 -0.00054 -1.07922 D200 -3.11308 -0.00003 -0.00271 0.00691 -0.00200 -3.11508 D201 2.75138 0.00022 -0.07654 -0.56429 -0.13316 2.61822 D202 -0.42981 -0.00061 -0.05810 -1.00848 -0.15904 -0.58885 D203 -1.47973 0.00043 -0.08846 -0.67383 -0.15579 -1.63553 D204 1.62226 -0.00039 -0.07001 -1.11803 -0.18167 1.44058 D205 0.58884 0.00032 -0.08255 -0.62742 -0.14529 0.44355 D206 -2.59235 -0.00050 -0.06410 -1.07162 -0.17117 -2.76352 D207 2.97448 -0.00004 0.00958 0.06834 0.01639 2.99087 D208 0.91093 -0.00008 0.01080 0.07329 0.01813 0.92906 D209 -1.13030 0.00005 0.01285 0.10263 0.02314 -1.10716 D210 0.94741 0.00008 0.01515 0.11657 0.02670 0.97410 D211 -1.11615 0.00004 0.01637 0.12151 0.02844 -1.08770 D212 3.12581 0.00018 0.01842 0.15085 0.03345 -3.12392 D213 -1.20616 -0.00003 0.01189 0.08950 0.02082 -1.18535 D214 3.01347 -0.00006 0.01311 0.09445 0.02256 3.03603 D215 0.97224 0.00007 0.01516 0.12379 0.02757 0.99981 D216 -0.95915 -0.00005 -0.00668 -0.06040 -0.01264 -0.97179 D217 -3.05419 -0.00011 -0.00135 -0.01806 -0.00315 -3.05734 D218 1.12062 -0.00005 -0.00522 -0.04710 -0.00998 1.11064 D219 -2.95970 -0.00010 -0.00053 -0.00622 -0.00117 -2.96087 D220 -0.85629 0.00007 0.00156 0.01614 0.00316 -0.85313 D221 1.18742 0.00000 0.00652 0.05300 0.01185 1.19927 D222 -1.02254 -0.00016 -0.01824 -0.13885 -0.03216 -1.05470 D223 0.98085 0.00000 -0.02673 -0.22506 -0.04929 0.93156 D224 3.07404 0.00002 -0.02764 -0.21739 -0.04940 3.02464 D225 1.03628 -0.00014 -0.02307 -0.17782 -0.04089 0.99539 D226 3.03966 0.00002 -0.03156 -0.26403 -0.05801 2.98165 D227 -1.15033 0.00003 -0.03246 -0.25636 -0.05812 -1.20845 D228 3.07757 -0.00004 -0.02860 -0.22587 -0.05119 3.02639 D229 -1.20223 0.00012 -0.03708 -0.31209 -0.06831 -1.27054 D230 0.89096 0.00013 -0.03799 -0.30442 -0.06842 0.82254 D231 -0.79337 -0.00013 -0.01777 -0.14360 -0.03209 -0.82546 D232 1.35379 -0.00009 -0.01415 -0.10574 -0.02478 1.32900 D233 -2.85902 0.00001 -0.01582 -0.11672 -0.02748 -2.88651 D234 -0.99223 -0.00040 0.00136 -0.02141 -0.00081 -0.99305 D235 1.04432 -0.00009 0.00134 -0.00080 0.00113 1.04545 D236 3.11376 0.00008 -0.00055 -0.03037 -0.00365 3.11011 D237 -3.03109 -0.00026 0.00373 0.00506 0.00423 -3.02687 D238 -0.99454 0.00006 0.00371 0.02567 0.00616 -0.98837 D239 1.07490 0.00023 0.00182 -0.00390 0.00139 1.07629 D240 1.19109 -0.00064 0.00704 0.03872 0.01096 1.20204 D241 -3.05554 -0.00032 0.00702 0.05934 0.01289 -3.04265 D242 -0.98611 -0.00015 0.00513 0.02977 0.00812 -0.97799 D243 -1.42935 -0.00006 0.01207 0.11571 0.02365 -1.40570 D244 2.69626 0.00022 0.00670 0.06224 0.01294 2.70920 D245 0.66609 -0.00025 0.01330 0.13654 0.02693 0.69302 D246 3.09769 -0.00036 0.00084 -0.31376 -0.03066 3.06703 D247 -0.00322 0.00049 -0.01762 0.14601 -0.00289 -0.00611 D248 1.07311 -0.00003 0.00184 0.02101 0.00394 1.07706 D249 -3.12471 -0.00002 0.00295 0.02895 0.00585 -3.11886 D250 -1.03545 0.00000 0.00397 0.03583 0.00755 -1.02790 Item Value Threshold Converged? Maximum Force 0.009865 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 1.919864 0.001800 NO RMS Displacement 0.378585 0.001200 NO Predicted change in Energy=-3.570377D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:30:41 2014, MaxMem= 1048576000 cpu: 8.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315497 0.162729 2.395714 2 6 0 -4.120914 -0.467867 0.235959 3 6 0 -5.538595 -0.188541 0.706575 4 6 0 -5.651575 -0.676815 2.162258 5 6 0 -4.458273 -0.245216 2.977110 6 1 0 -6.228886 -0.766753 0.079992 7 1 0 -6.555464 -0.233202 2.593864 8 1 0 -4.556764 -0.303750 4.046028 9 1 0 -3.914645 -1.535426 0.294899 10 8 0 -3.184277 0.270971 1.040402 11 8 0 -3.803831 0.095947 -1.006552 12 8 0 -5.886072 1.178883 0.628129 13 1 0 -5.087112 1.695568 0.443405 14 8 0 -5.683392 -2.109608 2.246715 15 1 0 -6.573068 -2.401353 1.984968 16 6 0 -2.030704 0.654614 3.012566 17 8 0 -1.619000 0.391002 4.244558 18 8 0 -1.357495 1.449864 2.367272 19 6 0 -2.130812 -0.568803 5.177304 20 1 0 -2.928737 -0.123775 5.780934 21 1 0 -2.472025 -1.477671 4.676423 22 1 0 -1.284603 -0.793535 5.825541 23 6 0 -2.764146 0.167521 -3.042398 24 6 0 -1.351473 -1.201485 -1.597978 25 6 0 -2.122006 -2.425174 -2.114003 26 6 0 -3.610767 -2.066666 -2.371292 27 6 0 -3.897149 -0.558726 -2.271003 28 1 0 -2.705961 -0.237818 -4.057982 29 1 0 -2.037221 -3.172952 -1.304659 30 1 0 -3.771960 -2.292211 -3.436056 31 1 0 -4.873843 -0.353106 -2.722000 32 1 0 -1.695088 -1.019644 -0.571149 33 8 0 -1.533852 -0.021704 -2.366454 34 8 0 0.021958 -1.369115 -1.470078 35 8 0 -1.580859 -2.940900 -3.313564 36 1 0 -0.749927 -3.404839 -3.075790 37 8 0 -4.569766 -2.761035 -1.576522 38 1 0 -4.290954 -3.678435 -1.446544 39 6 0 -3.071867 1.662110 -3.189808 40 8 0 -2.214854 2.476992 -2.535900 41 8 0 -3.959391 2.060356 -3.903935 42 6 0 1.869824 -0.250411 -2.602223 43 6 0 2.538281 -1.198973 -0.468894 44 6 0 2.812680 -2.433167 -1.355017 45 6 0 1.735310 -2.669665 -2.464048 46 6 0 0.863491 -1.419983 -2.635090 47 1 0 2.751125 -0.582091 -3.170948 48 1 0 2.817168 -3.303370 -0.681354 49 1 0 2.298657 -2.838153 -3.389573 50 1 0 0.269648 -1.426264 -3.547254 51 1 0 1.696453 -1.387588 0.186370 52 8 0 2.230673 -0.010264 -1.242216 53 8 0 3.693814 -0.902337 0.265450 54 8 0 4.061321 -2.286827 -2.019039 55 1 0 4.690313 -1.963870 -1.347634 56 8 0 0.855167 -3.763801 -2.204925 57 1 0 1.343780 -4.593586 -2.329382 58 6 0 1.400147 1.062915 -3.243311 59 8 0 2.100329 2.187207 -2.965402 60 8 0 0.446252 1.130607 -3.975073 61 6 0 3.513618 2.174232 -2.668629 62 1 0 4.056424 2.361530 -3.599015 63 1 0 3.678296 3.005024 -1.979779 64 1 0 3.831638 1.248741 -2.189116 65 6 0 4.875391 0.252997 1.966605 66 6 0 3.938470 2.401746 1.428775 67 6 0 2.588005 1.753907 1.109200 68 6 0 2.432312 0.494570 1.970462 69 6 0 3.568091 -0.491291 1.642487 70 1 0 4.882138 0.459745 3.048268 71 1 0 2.592738 1.467420 0.058474 72 1 0 2.592174 0.762249 3.024983 73 1 0 3.483090 -1.380826 2.276566 74 1 0 4.158445 3.215607 0.730351 75 8 0 4.987372 1.474104 1.237434 76 8 0 3.841998 2.885506 2.754567 77 1 0 4.614162 3.445400 2.938877 78 8 0 1.480460 2.640876 1.258551 79 1 0 1.582143 3.094931 2.113716 80 8 0 1.139869 -0.083888 1.846762 81 1 0 0.533972 0.425228 2.425443 82 6 0 6.083633 -0.646786 1.705293 83 8 0 7.173124 0.035167 1.345174 84 8 0 6.034001 -1.842818 1.889161 85 6 0 8.367225 -0.755894 1.179906 86 1 0 8.227796 -1.494053 0.386236 87 1 0 9.151681 -0.048677 0.913143 88 1 0 8.611694 -1.274503 2.110099 89 6 0 -2.388592 3.880535 -2.834786 90 1 0 -1.590718 4.399564 -2.301351 91 1 0 -2.293788 4.045563 -3.910494 92 1 0 -3.366335 4.233898 -2.500671 93 19 0 -0.540195 1.577332 -0.166626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769699 0.0394468 0.0345975 Leave Link 202 at Thu Oct 23 08:30:41 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9447.0066409597 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:30:41 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.69D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 795 795 800 808 808 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:30:44 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:30:44 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.034118 0.067384 0.028518 Rot= 0.999976 0.005832 0.001949 0.003302 Ang= 0.80 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82467116893 Leave Link 401 at Thu Oct 23 08:31:05 2014, MaxMem= 1048576000 cpu: 163.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.31145694959 DIIS: error= 1.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.31145694959 IErMin= 1 ErrMin= 1.39D-02 ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-01 BMatP= 3.84D-01 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.75D-03 MaxDP=1.23D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-03 CP: 9.90D-01 E= -3495.01058905761 Delta-E= 0.300867891985 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.70D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.31145694959 IErMin= 1 ErrMin= 1.39D-02 ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D+00 BMatP= 3.84D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D+00 0.202D+00 Coeff: 0.798D+00 0.202D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=9.81D-02 DE= 3.01D-01 OVMax= 1.13D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-03 CP: 9.93D-01 3.92D-01 E= -3495.91258696194 Delta-E= -0.901997904335 Rises=F Damp=F DIIS: error= 9.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.91258696194 IErMin= 3 ErrMin= 9.78D-03 ErrMax= 9.78D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-01 BMatP= 3.84D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-01 0.241D+00 0.713D+00 Coeff: 0.459D-01 0.241D+00 0.713D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=5.10D-04 MaxDP=5.75D-02 DE=-9.02D-01 OVMax= 4.97D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.44D-04 CP: 9.90D-01 5.39D-01 7.50D-01 E= -3496.01948372277 Delta-E= -0.106896760826 Rises=F Damp=F DIIS: error= 6.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01948372277 IErMin= 4 ErrMin= 6.64D-03 ErrMax= 6.64D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-02 BMatP= 1.82D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.107D+00 0.413D+00 0.501D+00 Coeff: -0.216D-01 0.107D+00 0.413D+00 0.501D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=2.66D-02 DE=-1.07D-01 OVMax= 2.59D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-04 CP: 9.91D-01 5.44D-01 7.96D-01 4.68D-01 E= -3496.04491260104 Delta-E= -0.025428878269 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04491260104 IErMin= 5 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-03 BMatP= 3.56D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.272D-01 0.142D+00 0.290D+00 0.553D+00 Coeff: -0.125D-01 0.272D-01 0.142D+00 0.290D+00 0.553D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=9.52D-03 DE=-2.54D-02 OVMax= 1.30D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.23D-05 CP: 9.91D-01 5.44D-01 8.00D-01 5.41D-01 5.64D-01 E= -3496.04735077333 Delta-E= -0.002438172294 Rises=F Damp=F DIIS: error= 8.86D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04735077333 IErMin= 6 ErrMin= 8.86D-04 ErrMax= 8.86D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.85D-04 BMatP= 3.76D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02 0.585D-02 0.457D-01 0.129D+00 0.345D+00 0.478D+00 Coeff: -0.425D-02 0.585D-02 0.457D-01 0.129D+00 0.345D+00 0.478D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=3.14D-03 DE=-2.44D-03 OVMax= 4.69D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 9.91D-01 5.42D-01 8.01D-01 5.52D-01 6.17D-01 CP: 5.00D-01 E= -3496.04777944562 Delta-E= -0.000428672287 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04777944562 IErMin= 7 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-05 BMatP= 5.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.486D-03 0.828D-02 0.376D-01 0.124D+00 0.253D+00 Coeff-Com: 0.578D+00 Coeff: -0.117D-02 0.486D-03 0.828D-02 0.376D-01 0.124D+00 0.253D+00 Coeff: 0.578D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=7.16D-04 DE=-4.29D-04 OVMax= 1.06D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 9.91D-01 5.43D-01 8.01D-01 5.54D-01 6.26D-01 CP: 5.50D-01 6.53D-01 E= -3496.04780281706 Delta-E= -0.000023371444 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04780281706 IErMin= 8 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-06 BMatP= 3.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03-0.209D-03 0.154D-02 0.133D-01 0.493D-01 0.117D+00 Coeff-Com: 0.339D+00 0.481D+00 Coeff: -0.363D-03-0.209D-03 0.154D-02 0.133D-01 0.493D-01 0.117D+00 Coeff: 0.339D+00 0.481D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=2.14D-04 DE=-2.34D-05 OVMax= 4.65D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 9.91D-01 5.43D-01 8.01D-01 5.53D-01 6.29D-01 CP: 5.56D-01 6.84D-01 5.98D-01 E= -3496.04780573270 Delta-E= -0.000002915642 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04780573270 IErMin= 9 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-07 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-04-0.172D-03-0.309D-05 0.368D-02 0.150D-01 0.412D-01 Coeff-Com: 0.133D+00 0.272D+00 0.536D+00 Coeff: -0.830D-04-0.172D-03-0.309D-05 0.368D-02 0.150D-01 0.412D-01 Coeff: 0.133D+00 0.272D+00 0.536D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=7.86D-07 MaxDP=9.73D-05 DE=-2.92D-06 OVMax= 2.13D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 9.91D-01 5.43D-01 8.01D-01 5.54D-01 6.29D-01 CP: 5.58D-01 6.91D-01 6.42D-01 6.40D-01 E= -3496.04780597087 Delta-E= -0.000000238169 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04780597087 IErMin=10 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.84D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-05-0.532D-04-0.287D-03-0.143D-03 0.810D-04 0.409D-02 Coeff-Com: 0.185D-01 0.756D-01 0.327D+00 0.575D+00 Coeff: 0.186D-05-0.532D-04-0.287D-03-0.143D-03 0.810D-04 0.409D-02 Coeff: 0.185D-01 0.756D-01 0.327D+00 0.575D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=3.16D-05 DE=-2.38D-07 OVMax= 6.62D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 9.91D-01 5.43D-01 8.01D-01 5.54D-01 6.29D-01 CP: 5.59D-01 6.94D-01 6.51D-01 7.19D-01 6.42D-01 E= -3496.04780601722 Delta-E= -0.000000046351 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04780601722 IErMin=11 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-09 BMatP= 5.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.116D-04-0.152D-03-0.472D-03-0.161D-02-0.227D-02 Coeff-Com: -0.486D-02 0.105D-01 0.119D+00 0.317D+00 0.562D+00 Coeff: 0.120D-04-0.116D-04-0.152D-03-0.472D-03-0.161D-02-0.227D-02 Coeff: -0.486D-02 0.105D-01 0.119D+00 0.317D+00 0.562D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=8.78D-06 DE=-4.64D-08 OVMax= 1.17D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.45D-08 CP: 9.91D-01 5.43D-01 8.01D-01 5.54D-01 6.29D-01 CP: 5.59D-01 6.94D-01 6.54D-01 7.37D-01 6.91D-01 CP: 6.81D-01 E= -3496.04780602187 Delta-E= -0.000000004646 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04780602187 IErMin=12 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-10 BMatP= 5.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-05-0.737D-06-0.537D-04-0.245D-03-0.886D-03-0.165D-02 Coeff-Com: -0.451D-02-0.202D-02 0.311D-01 0.114D+00 0.307D+00 0.558D+00 Coeff: 0.582D-05-0.737D-06-0.537D-04-0.245D-03-0.886D-03-0.165D-02 Coeff: -0.451D-02-0.202D-02 0.311D-01 0.114D+00 0.307D+00 0.558D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=3.60D-06 DE=-4.65D-09 OVMax= 7.29D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 9.91D-01 5.43D-01 8.01D-01 5.54D-01 6.29D-01 CP: 5.59D-01 6.94D-01 6.55D-01 7.38D-01 7.08D-01 CP: 7.33D-01 7.11D-01 E= -3496.04780602211 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.04780602211 IErMin=13 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-10 BMatP= 6.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-05 0.115D-05-0.144D-04-0.967D-04-0.362D-03-0.776D-03 Coeff-Com: -0.227D-02-0.274D-02 0.430D-02 0.316D-01 0.125D+00 0.365D+00 Coeff-Com: 0.480D+00 Coeff: 0.211D-05 0.115D-05-0.144D-04-0.967D-04-0.362D-03-0.776D-03 Coeff: -0.227D-02-0.274D-02 0.430D-02 0.316D-01 0.125D+00 0.365D+00 Coeff: 0.480D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.77D-06 DE=-2.36D-10 OVMax= 3.57D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.15D-09 CP: 9.91D-01 5.43D-01 8.01D-01 5.54D-01 6.29D-01 CP: 5.59D-01 6.94D-01 6.55D-01 7.40D-01 7.09D-01 CP: 7.43D-01 7.70D-01 5.79D-01 E= -3496.04780602247 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3496.04780602247 IErMin=14 ErrMin= 4.30D-08 ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-06 0.632D-06 0.171D-06-0.146D-04-0.584D-04-0.159D-03 Coeff-Com: -0.500D-03-0.107D-02-0.210D-02 0.537D-04 0.199D-01 0.102D+00 Coeff-Com: 0.238D+00 0.644D+00 Coeff: 0.288D-06 0.632D-06 0.171D-06-0.146D-04-0.584D-04-0.159D-03 Coeff: -0.500D-03-0.107D-02-0.210D-02 0.537D-04 0.199D-01 0.102D+00 Coeff: 0.238D+00 0.644D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=3.64D-07 DE=-3.66D-10 OVMax= 6.11D-07 SCF Done: E(RB3LYP) = -3496.04780602 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0074 KE= 3.470198417532D+03 PE=-2.706507070874D+04 EE= 1.065181784423D+04 Leave Link 502 at Thu Oct 23 08:38:52 2014, MaxMem= 1048576000 cpu: 3724.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:38:53 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:38:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:40:32 2014, MaxMem= 1048576000 cpu: 789.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.12769977D-01-5.13988352D-01 2.50634040D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170388 -0.006429086 0.006506937 2 6 0.001593140 0.007311775 -0.007827886 3 6 -0.002423726 -0.000319329 -0.000410996 4 6 0.001389584 -0.002432269 0.002724438 5 6 0.004327931 0.000567893 -0.002504089 6 1 -0.000147405 -0.000330524 -0.000276947 7 1 -0.001631776 0.000457068 0.000416050 8 1 0.001985382 -0.001216807 0.005721365 9 1 0.001047459 -0.002159548 0.000751723 10 8 0.003277469 -0.004195395 0.001410211 11 8 -0.008653839 -0.003567485 0.005070878 12 8 0.000398356 -0.000186320 0.001188645 13 1 0.000621100 0.000295309 -0.001242743 14 8 -0.000773494 0.003491438 -0.001074826 15 1 0.000341386 -0.000111122 0.000374510 16 6 -0.013952383 0.016532522 0.002033979 17 8 0.003297791 -0.000396655 0.001110037 18 8 0.007687722 -0.006029218 -0.001615935 19 6 -0.003074217 -0.003856954 0.001033090 20 1 -0.000352550 -0.000408732 -0.002216058 21 1 -0.001284562 0.000320676 -0.000179331 22 1 -0.000196366 -0.001560233 0.000788261 23 6 -0.006912235 -0.002684732 0.001561907 24 6 -0.004575780 0.004632667 -0.000719631 25 6 0.002784567 -0.004226493 0.002389482 26 6 -0.003243679 -0.000349395 -0.001341327 27 6 0.005464520 0.004871698 -0.006525968 28 1 0.000858765 0.000777438 -0.002062589 29 1 -0.003166752 0.000845440 -0.001213938 30 1 -0.000146119 -0.001757565 0.000501518 31 1 0.000365387 0.000612243 -0.000025389 32 1 0.001869529 -0.000928491 0.000375946 33 8 0.000646546 0.000400729 0.000973465 34 8 0.003195901 0.001138624 0.001642963 35 8 -0.002336475 -0.000783350 -0.000650060 36 1 -0.000822693 -0.000305298 0.000133485 37 8 0.003314361 0.006868561 0.003599591 38 1 0.001289176 -0.002699911 -0.003365457 39 6 0.006467420 0.000345749 -0.006368865 40 8 -0.001023213 -0.001845121 0.003538035 41 8 -0.003778232 -0.002070053 0.001504237 42 6 -0.003508479 -0.000079624 -0.000070889 43 6 -0.000895960 0.001232112 -0.000685000 44 6 0.001512533 -0.000365022 0.000384859 45 6 0.000124536 0.002071944 -0.000011803 46 6 0.002654789 0.001043504 -0.000083946 47 1 0.001391042 0.001574293 -0.000337543 48 1 0.000646821 -0.000473913 0.000110792 49 1 -0.000334159 -0.000611251 -0.000878382 50 1 0.001357097 -0.000402257 -0.000784220 51 1 -0.002012002 -0.001096076 0.001369153 52 8 0.000323036 -0.006331354 -0.005124327 53 8 -0.001655249 0.000138803 0.000413937 54 8 -0.001307861 0.000310103 0.001198250 55 1 -0.000287145 -0.001166929 -0.000437312 56 8 0.003357334 -0.001594412 0.001184048 57 1 -0.000048311 0.000035569 -0.000056101 58 6 0.002567144 0.000761502 -0.001010510 59 8 0.000162673 -0.000944705 0.002731571 60 8 -0.003096496 -0.002071496 -0.002334660 61 6 -0.001172521 0.001955973 0.001652489 62 1 0.000942401 -0.001090649 0.000307741 63 1 0.001076890 0.000472780 -0.000827394 64 1 0.000732616 0.000572976 -0.001355391 65 6 -0.000835069 -0.000253850 0.001785013 66 6 -0.001758039 0.000322084 0.001215699 67 6 0.000999809 0.000346743 -0.002082053 68 6 0.002513462 0.000292333 0.003460940 69 6 -0.000579107 0.000582264 -0.001847881 70 1 0.000121060 0.000724572 -0.000394751 71 1 0.000261287 0.001656247 0.002952597 72 1 -0.000282294 0.000819615 -0.000546676 73 1 0.000268544 -0.000031959 -0.000411305 74 1 0.000739291 0.000411026 -0.000095766 75 8 0.001935986 -0.000001841 0.000236723 76 8 0.000858035 -0.000068917 -0.000971424 77 1 -0.000318448 -0.000274967 0.000102223 78 8 0.004510782 0.004215716 0.003769749 79 1 -0.000331789 0.000517839 -0.000054621 80 8 -0.006794751 0.000172828 0.002459359 81 1 0.003420246 -0.001316659 -0.005325436 82 6 0.000920280 0.002178975 0.000171298 83 8 -0.001602628 0.000254504 0.000202104 84 8 0.000999504 -0.001864105 -0.000061283 85 6 0.001385880 -0.001257907 -0.000429266 86 1 -0.000085009 0.000125251 -0.000033573 87 1 -0.000296770 0.000303508 0.000052044 88 1 -0.000073290 0.000222932 0.000005992 89 6 0.000702252 0.002593706 -0.001087097 90 1 0.000005631 -0.000850174 0.000017002 91 1 -0.000103900 -0.000181898 0.000617230 92 1 -0.000545150 -0.000919984 0.000277639 93 19 -0.002464918 -0.001279501 -0.005068561 ------------------------------------------------------------------- Cartesian Forces: Max 0.016532522 RMS 0.002695252 Leave Link 716 at Thu Oct 23 08:40:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033448640 RMS 0.005116177 Search for a local minimum. Step number 33 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51162D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 33 32 DE= 3.41D-03 DEPred=-3.57D-03 R=-9.55D-01 Trust test=-9.55D-01 RLast= 2.06D+00 DXMaxT set to 8.37D-01 ITU= -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 ITU= 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57526. Iteration 1 RMS(Cart)= 0.19462156 RMS(Int)= 0.01682723 Iteration 2 RMS(Cart)= 0.03877940 RMS(Int)= 0.00136592 Iteration 3 RMS(Cart)= 0.00164014 RMS(Int)= 0.00007175 Iteration 4 RMS(Cart)= 0.00000784 RMS(Int)= 0.00007160 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007160 ITry= 1 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 8.37D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54263 -0.00645 -0.00081 0.00000 -0.00083 2.54181 R2 2.58126 0.01198 0.00378 0.00000 0.00376 2.58502 R3 2.84913 -0.00482 0.00005 0.00000 0.00005 2.84918 R4 2.87171 0.00482 0.00391 0.00000 0.00389 2.87560 R5 2.05772 0.00236 0.00369 0.00000 0.00369 2.06142 R6 2.71904 0.00860 0.00662 0.00000 0.00663 2.72567 R7 2.64714 0.00571 -0.00568 0.00000 -0.00568 2.64146 R8 2.90931 0.00138 0.00865 0.00000 0.00869 2.91800 R9 2.07305 0.00043 -0.00058 0.00000 -0.00058 2.07248 R10 2.67030 -0.00014 0.00012 0.00000 0.00012 2.67042 R11 2.84981 -0.00396 0.00250 0.00000 0.00251 2.85232 R12 2.07017 0.00169 0.00340 0.00000 0.00340 2.07358 R13 2.71295 -0.00340 -0.00865 0.00000 -0.00865 2.70430 R14 2.03153 0.00557 0.00247 0.00000 0.00247 2.03400 R15 2.69651 0.00807 0.00490 0.00000 0.00490 2.70141 R16 1.83160 0.00091 0.00126 0.00000 0.00126 1.83285 R17 1.83717 -0.00038 -0.00073 0.00000 -0.00073 1.83644 R18 2.50472 0.00117 0.00591 0.00000 0.00591 2.51063 R19 2.31600 0.00116 0.00096 0.00000 0.00096 2.31696 R20 2.70778 0.00507 0.00490 0.00000 0.00490 2.71268 R21 2.06932 -0.00113 -0.00248 0.00000 -0.00248 2.06683 R22 2.06435 0.00022 0.00060 0.00000 0.00060 2.06494 R23 2.05866 0.00064 0.00035 0.00000 0.00035 2.05901 R24 2.93132 -0.00011 -0.01027 0.00000 -0.01034 2.92098 R25 2.06931 0.00167 0.00201 0.00000 0.00201 2.07132 R26 2.67670 -0.00151 0.00565 0.00000 0.00549 2.68219 R27 2.89703 -0.00305 -0.00627 0.00000 -0.00627 2.89076 R28 2.90146 0.00668 -0.00320 0.00000 -0.00313 2.89834 R29 2.07484 -0.00039 0.00150 0.00000 0.00150 2.07634 R30 2.68295 -0.00446 -0.00302 0.00000 -0.00308 2.67986 R31 2.62582 0.00854 0.00574 0.00000 0.00574 2.63155 R32 2.93434 0.00276 0.00659 0.00000 0.00675 2.94108 R33 2.08846 -0.00171 -0.00269 0.00000 -0.00269 2.08577 R34 2.67098 -0.00037 -0.00164 0.00000 -0.00164 2.66934 R35 2.90671 -0.00098 0.01145 0.00000 0.01149 2.91820 R36 2.07919 -0.00010 -0.00277 0.00000 -0.00277 2.07642 R37 2.69476 -0.00500 -0.00074 0.00000 -0.00074 2.69402 R38 2.06975 -0.00020 -0.00018 0.00000 -0.00018 2.06957 R39 2.71754 0.00801 0.00136 0.00000 0.00136 2.71890 R40 1.85369 -0.00052 -0.00239 0.00000 -0.00239 1.85130 R41 1.82850 0.00248 0.00054 0.00000 0.00054 1.82905 R42 2.55365 0.00030 -0.00201 0.00000 -0.00201 2.55164 R43 2.28045 0.00121 0.00129 0.00000 0.00129 2.28174 R44 2.73159 0.00065 0.00064 0.00000 0.00064 2.73222 R45 2.91636 -0.00075 -0.00290 0.00000 -0.00291 2.91345 R46 2.07883 0.00081 0.00138 0.00000 0.00138 2.08021 R47 2.69742 0.00096 -0.00003 0.00000 -0.00003 2.69739 R48 2.90085 0.00147 -0.00170 0.00000 -0.00170 2.89915 R49 2.91762 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0.00087 -0.00355 0.00000 -0.00352 -0.99190 D239 1.07629 -0.00262 -0.00080 0.00000 -0.00079 1.07549 D240 1.20204 -0.00194 -0.00630 0.00000 -0.00631 1.19573 D241 -3.04265 -0.00075 -0.00742 0.00000 -0.00740 -3.05005 D242 -0.97799 -0.00424 -0.00467 0.00000 -0.00467 -0.98266 D243 -1.40570 0.00326 -0.01361 0.00000 -0.01361 -1.41931 D244 2.70920 0.00093 -0.00745 0.00000 -0.00745 2.70176 D245 0.69302 0.00027 -0.01549 0.00000 -0.01548 0.67753 D246 3.06703 0.00053 0.01764 0.00000 0.01768 3.08471 D247 -0.00611 0.00001 0.00166 0.00000 0.00162 -0.00448 D248 1.07706 0.00012 -0.00227 0.00000 -0.00227 1.07479 D249 -3.11886 0.00001 -0.00336 0.00000 -0.00336 -3.12223 D250 -1.02790 -0.00019 -0.00434 0.00000 -0.00435 -1.03225 Item Value Threshold Converged? Maximum Force 0.033449 0.000450 NO RMS Force 0.005116 0.000300 NO Maximum Displacement 1.207168 0.001800 NO RMS Displacement 0.218530 0.001200 NO Predicted change in Energy=-3.635767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:40:32 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400295 0.161341 2.477463 2 6 0 -4.136028 -0.515353 0.301289 3 6 0 -5.556579 -0.121675 0.678963 4 6 0 -5.773220 -0.539499 2.149631 5 6 0 -4.588241 -0.175592 3.010814 6 1 0 -6.260143 -0.673892 0.044282 7 1 0 -6.654151 -0.000664 2.520657 8 1 0 -4.737526 -0.228546 4.075442 9 1 0 -3.995509 -1.586983 0.449024 10 8 0 -3.207420 0.219823 1.124460 11 8 0 -3.700100 -0.060051 -0.946314 12 8 0 -5.800283 1.260218 0.511920 13 1 0 -4.948517 1.722426 0.472246 14 8 0 -5.936254 -1.954939 2.283279 15 1 0 -6.837718 -2.181375 1.999572 16 6 0 -2.116287 0.597465 3.136508 17 8 0 -1.826082 0.434850 4.422756 18 8 0 -1.290523 1.192355 2.452772 19 6 0 -2.604137 -0.223644 5.433521 20 1 0 -3.453181 0.398319 5.731030 21 1 0 -2.933207 -1.211779 5.102851 22 1 0 -1.923409 -0.323808 6.278366 23 6 0 -2.827642 0.038042 -3.059233 24 6 0 -1.271849 -1.252084 -1.697068 25 6 0 -2.003493 -2.507986 -2.186707 26 6 0 -3.529535 -2.221146 -2.292337 27 6 0 -3.870333 -0.717556 -2.204188 28 1 0 -2.814606 -0.380373 -4.072239 29 1 0 -1.820276 -3.277243 -1.416692 30 1 0 -3.806878 -2.511067 -3.315264 31 1 0 -4.884543 -0.551768 -2.582724 32 1 0 -1.589473 -1.097276 -0.656680 33 8 0 -1.547618 -0.088338 -2.459119 34 8 0 0.115081 -1.335603 -1.603975 35 8 0 -1.538361 -2.953797 -3.443772 36 1 0 -0.673468 -3.386024 -3.286020 37 8 0 -4.347584 -2.940905 -1.373038 38 1 0 -3.848163 -3.678679 -0.994780 39 6 0 -3.212273 1.512462 -3.194164 40 8 0 -2.408298 2.364511 -2.522704 41 8 0 -4.148226 1.859016 -3.873732 42 6 0 1.914061 -0.150328 -2.718220 43 6 0 2.612714 -1.128065 -0.607987 44 6 0 2.926312 -2.337246 -1.517701 45 6 0 1.859568 -2.577474 -2.635685 46 6 0 0.949507 -1.351676 -2.775967 47 1 0 2.806732 -0.425699 -3.300516 48 1 0 2.952545 -3.221992 -0.863020 49 1 0 2.426142 -2.704573 -3.566713 50 1 0 0.351662 -1.356655 -3.686298 51 1 0 1.777659 -1.358826 0.045580 52 8 0 2.273109 0.065763 -1.353724 53 8 0 3.757415 -0.805183 0.133667 54 8 0 4.172131 -2.145463 -2.171402 55 1 0 4.797958 -1.855881 -1.482705 56 8 0 1.017782 -3.707658 -2.405686 57 1 0 1.538652 -4.516122 -2.538397 58 6 0 1.384589 1.163611 -3.307187 59 8 0 2.055532 2.301729 -3.009149 60 8 0 0.401300 1.218010 -4.002583 61 6 0 3.480206 2.316215 -2.768515 62 1 0 3.996978 2.385999 -3.730087 63 1 0 3.669736 3.223196 -2.192276 64 1 0 3.811663 1.448719 -2.197579 65 6 0 4.942729 0.126068 1.961379 66 6 0 4.117335 2.348975 1.576064 67 6 0 2.740629 1.799299 1.182338 68 6 0 2.508499 0.474846 1.921394 69 6 0 3.615219 -0.524731 1.537821 70 1 0 4.924730 0.248611 3.055512 71 1 0 2.743582 1.609436 0.109231 72 1 0 2.635164 0.644135 3.000190 73 1 0 3.474981 -1.464771 2.084108 74 1 0 4.391379 3.205800 0.951487 75 8 0 5.132068 1.395163 1.336355 76 8 0 4.012673 2.727092 2.935668 77 1 0 4.806458 3.230311 3.180133 78 8 0 1.685658 2.728739 1.409512 79 1 0 1.816628 3.102017 2.299140 80 8 0 1.200709 -0.041834 1.697082 81 1 0 0.588891 0.424110 2.301860 82 6 0 6.127054 -0.791735 1.652520 83 8 0 7.265126 -0.115016 1.481504 84 8 0 6.021238 -1.998783 1.629122 85 6 0 8.438608 -0.923556 1.259357 86 1 0 8.326840 -1.513186 0.346179 87 1 0 9.262956 -0.217963 1.162665 88 1 0 8.601237 -1.597878 2.103564 89 6 0 -2.691456 3.761928 -2.762440 90 1 0 -1.920888 4.315849 -2.225053 91 1 0 -2.636602 3.975698 -3.831858 92 1 0 -3.685327 4.023777 -2.392254 93 19 0 -0.519836 1.441962 -0.219071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0751028 0.0387450 0.0333425 Leave Link 202 at Thu Oct 23 08:40:32 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9370.8025470979 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:40:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.76D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 810 817 818 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:40:35 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:40:36 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.012060 0.031709 0.009886 Rot= 0.999994 0.002739 0.000718 0.002037 Ang= 0.40 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.022137 -0.035330 -0.019135 Rot= 0.999994 -0.003026 -0.001207 -0.001159 Ang= -0.40 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.25D-01 Max alpha theta= 14.460 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:40:40 2014, MaxMem= 1048576000 cpu: 34.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04947475928 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04947475928 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.941 Goal= None Shift= 0.000 GapD= 120.941 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-04 MaxDP=9.98D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -3496.05037241652 Delta-E= -0.000897657243 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05037241652 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.500D+00 0.500D+00 Coeff-En: 0.360D+00 0.640D+00 Coeff: 0.498D+00 0.502D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=9.17D-03 DE=-8.98D-04 OVMax= 7.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.84D-05 CP: 1.00D+00 5.77D-01 E= -3496.05204489701 Delta-E= -0.001672480490 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05204489701 IErMin= 3 ErrMin= 6.48D-04 ErrMax= 6.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-04 BMatP= 2.75D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: 0.509D-01 0.297D+00 0.652D+00 Coeff-En: 0.000D+00 0.175D+00 0.825D+00 Coeff: 0.506D-01 0.296D+00 0.653D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=4.95D-03 DE=-1.67D-03 OVMax= 4.43D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 6.95D-01 6.58D-01 E= -3496.05234816544 Delta-E= -0.000303268429 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05234816544 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 5.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.243D-02 0.160D+00 0.430D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.866D+00 Coeff: -0.242D-02 0.159D+00 0.429D+00 0.414D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.66D-03 DE=-3.03D-04 OVMax= 2.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 7.00D-01 7.21D-01 4.34D-01 E= -3496.05242040349 Delta-E= -0.000072238050 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05242040349 IErMin= 5 ErrMin= 6.22D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-06 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-02 0.538D-01 0.161D+00 0.234D+00 0.557D+00 Coeff: -0.687D-02 0.538D-01 0.161D+00 0.234D+00 0.557D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=3.44D-04 DE=-7.22D-05 OVMax= 4.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 7.02D-01 7.20D-01 4.83D-01 5.78D-01 E= -3496.05242423261 Delta-E= -0.000003829124 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05242423261 IErMin= 6 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 5.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.183D-01 0.579D-01 0.973D-01 0.303D+00 0.527D+00 Coeff: -0.341D-02 0.183D-01 0.579D-01 0.973D-01 0.303D+00 0.527D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=1.09D-04 DE=-3.83D-06 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 7.02D-01 7.21D-01 4.86D-01 6.20D-01 CP: 6.16D-01 E= -3496.05242453748 Delta-E= -0.000000304870 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05242453748 IErMin= 7 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.513D-02 0.170D-01 0.313D-01 0.115D+00 0.292D+00 Coeff-Com: 0.541D+00 Coeff: -0.120D-02 0.513D-02 0.170D-01 0.313D-01 0.115D+00 0.292D+00 Coeff: 0.541D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=4.74D-05 DE=-3.05D-07 OVMax= 7.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 7.02D-01 7.21D-01 4.88D-01 6.24D-01 CP: 6.62D-01 6.30D-01 E= -3496.05242456241 Delta-E= -0.000000024926 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05242456241 IErMin= 8 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-09 BMatP= 3.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.165D-03 0.107D-02 0.326D-02 0.220D-01 0.990D-01 Coeff-Com: 0.358D+00 0.517D+00 Coeff: -0.208D-03 0.165D-03 0.107D-02 0.326D-02 0.220D-01 0.990D-01 Coeff: 0.358D+00 0.517D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.91D-05 DE=-2.49D-08 OVMax= 3.00D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 7.02D-01 7.21D-01 4.87D-01 6.27D-01 CP: 6.71D-01 7.16D-01 5.72D-01 E= -3496.05242456988 Delta-E= -0.000000007474 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05242456988 IErMin= 9 ErrMin= 5.04D-07 ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 8.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04-0.343D-03-0.820D-03-0.689D-03 0.344D-02 0.343D-01 Coeff-Com: 0.164D+00 0.299D+00 0.502D+00 Coeff: -0.300D-04-0.343D-03-0.820D-03-0.689D-03 0.344D-02 0.343D-01 Coeff: 0.164D+00 0.299D+00 0.502D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=2.61D-06 DE=-7.47D-09 OVMax= 3.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 7.02D-01 7.21D-01 4.87D-01 6.26D-01 CP: 6.74D-01 7.23D-01 6.11D-01 6.30D-01 E= -3496.05242457050 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05242457050 IErMin=10 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 6.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.212D-03-0.603D-03-0.827D-03-0.112D-02 0.585D-02 Coeff-Com: 0.424D-01 0.994D-01 0.284D+00 0.571D+00 Coeff: 0.127D-04-0.212D-03-0.603D-03-0.827D-03-0.112D-02 0.585D-02 Coeff: 0.424D-01 0.994D-01 0.284D+00 0.571D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.07D-06 DE=-6.18D-10 OVMax= 1.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.08D-09 CP: 1.00D+00 7.02D-01 7.21D-01 4.87D-01 6.27D-01 CP: 6.74D-01 7.26D-01 6.22D-01 6.70D-01 6.54D-01 E= -3496.05242457112 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 9.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05242457112 IErMin=11 ErrMin= 9.90D-08 ErrMax= 9.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 6.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.925D-04-0.278D-03-0.426D-03-0.106D-02-0.606D-04 Coeff-Com: 0.838D-02 0.297D-01 0.121D+00 0.349D+00 0.494D+00 Coeff: 0.113D-04-0.925D-04-0.278D-03-0.426D-03-0.106D-02-0.606D-04 Coeff: 0.838D-02 0.297D-01 0.121D+00 0.349D+00 0.494D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=5.19D-07 DE=-6.22D-10 OVMax= 8.00D-07 SCF Done: E(RB3LYP) = -3496.05242457 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0075 KE= 3.470064619111D+03 PE=-2.691281971027D+04 EE= 1.057590011949D+04 Leave Link 502 at Thu Oct 23 08:46:16 2014, MaxMem= 1048576000 cpu: 2675.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:46:16 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:46:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:47:51 2014, MaxMem= 1048576000 cpu: 752.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.98903745D-01-3.05328845D-01 2.80915772D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028197 -0.002802031 0.003798144 2 6 0.002552629 0.002636242 -0.003178498 3 6 -0.001247673 0.000497891 -0.000420083 4 6 0.000613808 -0.001306440 0.001668610 5 6 0.001515284 0.000124620 -0.001089932 6 1 -0.000065177 -0.000279814 0.000142892 7 1 -0.000859567 0.000457796 -0.000070599 8 1 0.000648028 -0.000452696 0.002957102 9 1 0.000560830 -0.000591651 0.000053451 10 8 0.001817383 -0.002533531 0.000518166 11 8 -0.004765143 -0.000779620 0.001958900 12 8 0.000007196 0.000050117 0.000230185 13 1 0.000614444 -0.000043327 -0.000209515 14 8 -0.000060897 0.001492070 -0.000587941 15 1 0.000181509 -0.000052671 0.000187992 16 6 -0.006269158 0.009127857 0.000388814 17 8 0.001590375 0.000153883 0.000072058 18 8 0.005494235 -0.004076702 -0.001333293 19 6 -0.001705295 -0.002162405 -0.000055271 20 1 -0.000080703 -0.000376111 -0.000708095 21 1 -0.000823806 0.000247336 -0.000312777 22 1 -0.000160173 -0.000611660 0.000281321 23 6 -0.003646762 -0.002222347 0.001629606 24 6 -0.002475461 0.002844867 0.000200755 25 6 0.001380419 -0.001422996 0.000478379 26 6 -0.001118686 -0.001034487 -0.001459145 27 6 0.002143439 0.000969926 -0.002782297 28 1 0.000043309 0.000533870 -0.000874705 29 1 -0.001303173 0.000298853 -0.000119691 30 1 0.000721737 -0.000661372 -0.000369213 31 1 0.000148226 0.000376614 -0.000324390 32 1 0.000613063 -0.000280866 0.000206029 33 8 0.000648214 -0.000243100 0.000784550 34 8 0.001261699 0.000115140 0.000906599 35 8 -0.001362781 -0.000378951 0.000157110 36 1 -0.000207116 -0.000305437 0.000328738 37 8 0.001032159 0.005310392 0.002925792 38 1 0.000376441 -0.002630637 -0.002707831 39 6 0.002677668 0.000970044 -0.003062085 40 8 -0.000053893 -0.001652814 0.001439158 41 8 -0.001368782 -0.001037309 0.000829472 42 6 -0.001737795 -0.000005585 0.000028520 43 6 -0.000484889 0.000349334 -0.000169191 44 6 0.000936445 0.000115228 0.000131534 45 6 0.000006729 0.001050948 0.000112844 46 6 0.001225786 0.000661005 -0.000290061 47 1 0.000776249 0.001048043 -0.000196463 48 1 0.000216434 -0.000133805 0.000121999 49 1 -0.000204641 -0.000178060 -0.000392437 50 1 0.000845845 -0.000248690 -0.000504484 51 1 -0.000843598 -0.000752012 0.000545700 52 8 0.000395165 -0.003041927 -0.002054221 53 8 -0.001072047 0.000003287 0.000426121 54 8 -0.000749624 0.000121895 0.000584701 55 1 -0.000070555 -0.000575471 -0.000243113 56 8 0.001211359 -0.000354529 0.000505750 57 1 -0.000010220 0.000104631 -0.000097600 58 6 0.001177170 0.001089504 -0.001214612 59 8 -0.000253138 -0.001209024 0.001734914 60 8 -0.001009752 -0.000926038 -0.001069733 61 6 -0.000359997 0.001107622 0.000979784 62 1 0.000461750 -0.000643219 0.000140556 63 1 0.000305207 0.000317784 -0.000607688 64 1 0.000323311 0.000371588 -0.000868188 65 6 -0.000240727 0.000111590 0.001438939 66 6 -0.000738109 0.000559866 0.000652979 67 6 0.000220948 -0.000379847 -0.001475017 68 6 0.001760378 -0.000032165 0.002091151 69 6 -0.000149818 0.000002227 -0.000854061 70 1 -0.000022079 0.000394970 -0.000161754 71 1 0.000077935 0.000304881 0.001163049 72 1 -0.000163340 0.000541859 -0.000331936 73 1 0.000116139 0.000044515 -0.000225608 74 1 0.000445083 0.000153118 0.000026010 75 8 0.000663135 -0.000061598 0.000088998 76 8 0.000285994 -0.000097493 -0.000666216 77 1 -0.000131171 -0.000128142 0.000048598 78 8 0.000722717 0.001362131 0.000732509 79 1 -0.000292240 0.000205462 0.000024034 80 8 -0.003542494 0.000433571 0.001005368 81 1 0.000355405 -0.000675715 -0.002450121 82 6 0.000632477 0.001068427 -0.001475032 83 8 -0.001148876 0.000082103 0.000541010 84 8 0.000597729 -0.000851430 0.000470540 85 6 0.000969435 -0.000733551 -0.000270991 86 1 -0.000127137 0.000074942 -0.000001039 87 1 -0.000180063 0.000141470 0.000054400 88 1 -0.000051409 0.000116422 -0.000001821 89 6 -0.000065858 0.001701413 -0.000627680 90 1 0.000070536 -0.000410477 0.000051576 91 1 -0.000037946 -0.000100580 0.000321156 92 1 -0.000197007 -0.000586884 0.000121469 93 19 0.000045516 0.000217861 -0.000373601 ------------------------------------------------------------------- Cartesian Forces: Max 0.009127857 RMS 0.001386479 Leave Link 716 at Thu Oct 23 08:47:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017630298 RMS 0.002025964 Search for a local minimum. Step number 34 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20260D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 34 ITU= 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 ITU= -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00280 0.00282 0.00323 0.00338 Eigenvalues --- 0.00398 0.00535 0.00559 0.00714 0.00789 Eigenvalues --- 0.00975 0.01041 0.01045 0.01241 0.01278 Eigenvalues --- 0.01322 0.01364 0.01442 0.01478 0.01500 Eigenvalues --- 0.01516 0.01518 0.01534 0.01549 0.01595 Eigenvalues --- 0.01599 0.01615 0.01652 0.01674 0.01678 Eigenvalues --- 0.01711 0.01786 0.01937 0.01985 0.02026 Eigenvalues --- 0.02144 0.02214 0.02233 0.02377 0.02449 Eigenvalues --- 0.02768 0.02945 0.03080 0.03163 0.03404 Eigenvalues --- 0.03547 0.03619 0.03736 0.03825 0.04242 Eigenvalues --- 0.04277 0.04447 0.04462 0.04513 0.04608 Eigenvalues --- 0.04656 0.04737 0.04796 0.04871 0.04903 Eigenvalues --- 0.04998 0.05016 0.05112 0.05266 0.05303 Eigenvalues --- 0.05423 0.05464 0.05538 0.05602 0.05669 Eigenvalues --- 0.05694 0.05770 0.05956 0.06049 0.06333 Eigenvalues --- 0.06456 0.06495 0.06537 0.06657 0.06711 Eigenvalues --- 0.06762 0.06913 0.07040 0.07110 0.07149 Eigenvalues --- 0.07281 0.07378 0.07514 0.07939 0.07964 Eigenvalues --- 0.08002 0.08064 0.08620 0.08697 0.08996 Eigenvalues --- 0.09087 0.09415 0.09890 0.10123 0.10173 Eigenvalues --- 0.10205 0.10318 0.10331 0.10388 0.10724 Eigenvalues --- 0.10751 0.10760 0.10882 0.10887 0.11413 Eigenvalues --- 0.11856 0.11969 0.12720 0.13390 0.13905 Eigenvalues --- 0.14578 0.14952 0.15375 0.15572 0.15732 Eigenvalues --- 0.15803 0.15883 0.15918 0.15960 0.15983 Eigenvalues --- 0.15991 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16016 0.16025 Eigenvalues --- 0.16034 0.16065 0.16102 0.16347 0.16423 Eigenvalues --- 0.16729 0.16964 0.17182 0.17541 0.17760 Eigenvalues --- 0.18446 0.18848 0.19040 0.19276 0.19353 Eigenvalues --- 0.19718 0.19880 0.20087 0.20375 0.20524 Eigenvalues --- 0.21101 0.21507 0.22603 0.23421 0.23572 Eigenvalues --- 0.23778 0.24200 0.24725 0.24758 0.24842 Eigenvalues --- 0.24941 0.24982 0.24993 0.25047 0.25138 Eigenvalues --- 0.25294 0.25376 0.25702 0.25858 0.26070 Eigenvalues --- 0.26313 0.26367 0.26583 0.26705 0.26831 Eigenvalues --- 0.27214 0.27315 0.27938 0.28646 0.28886 Eigenvalues --- 0.29464 0.29893 0.30954 0.31033 0.31143 Eigenvalues --- 0.31467 0.31481 0.31546 0.31571 0.31603 Eigenvalues --- 0.31625 0.31638 0.31710 0.31763 0.31782 Eigenvalues --- 0.31836 0.31952 0.31998 0.32030 0.32087 Eigenvalues --- 0.32121 0.32556 0.33243 0.33373 0.33532 Eigenvalues --- 0.33602 0.33947 0.34054 0.34157 0.34180 Eigenvalues --- 0.34224 0.34240 0.34255 0.34373 0.34381 Eigenvalues --- 0.34462 0.35447 0.37304 0.38759 0.39453 Eigenvalues --- 0.39639 0.40417 0.40877 0.40978 0.41212 Eigenvalues --- 0.41785 0.42287 0.42607 0.43297 0.43379 Eigenvalues --- 0.43520 0.43970 0.44110 0.44265 0.44300 Eigenvalues --- 0.44452 0.44813 0.45112 0.45280 0.45475 Eigenvalues --- 0.45807 0.46273 0.46591 0.48705 0.49521 Eigenvalues --- 0.50969 0.52181 0.52853 0.54145 0.55547 Eigenvalues --- 0.56474 0.56926 0.57126 0.57528 0.57639 Eigenvalues --- 0.57810 0.58015 0.58215 0.58490 0.65817 Eigenvalues --- 0.89109 0.97176 0.97546 0.98507 1.01276 Eigenvalues --- 1.28164 1.61539 8.27441 RFO step: Lambda=-3.37641610D-03 EMin= 9.87518341D-04 Quartic linear search produced a step of 0.01319. Iteration 1 RMS(Cart)= 0.07569304 RMS(Int)= 0.00154485 Iteration 2 RMS(Cart)= 0.00266572 RMS(Int)= 0.00008132 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00008115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008115 ITry= 1 IFail=0 DXMaxC= 6.79D-01 DCOld= 1.00D+10 DXMaxT= 8.37D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54181 -0.00174 0.00001 0.00176 0.00179 2.54360 R2 2.58502 0.00405 -0.00004 0.00198 0.00195 2.58697 R3 2.84918 -0.00173 0.00000 -0.00060 -0.00060 2.84858 R4 2.87560 0.00180 -0.00004 0.00018 0.00013 2.87573 R5 2.06142 0.00066 -0.00004 -0.00041 -0.00045 2.06097 R6 2.72567 0.00288 -0.00006 -0.00397 -0.00405 2.72162 R7 2.64146 0.00089 0.00006 -0.00199 -0.00193 2.63953 R8 2.91800 0.00097 -0.00008 -0.00469 -0.00479 2.91321 R9 2.07248 0.00010 0.00001 -0.00140 -0.00139 2.07109 R10 2.67042 -0.00010 0.00000 0.00011 0.00011 2.67053 R11 2.85232 -0.00077 -0.00002 -0.00366 -0.00368 2.84865 R12 2.07358 0.00089 -0.00003 -0.00108 -0.00111 2.07247 R13 2.70430 -0.00148 0.00008 0.00454 0.00462 2.70892 R14 2.03400 0.00286 -0.00002 0.00012 0.00009 2.03409 R15 2.70141 0.00313 -0.00005 -0.00005 -0.00010 2.70131 R16 1.83285 0.00053 -0.00001 0.00029 0.00028 1.83314 R17 1.83644 -0.00021 0.00001 0.00070 0.00071 1.83715 R18 2.51063 -0.00062 -0.00006 -0.00431 -0.00437 2.50626 R19 2.31696 0.00247 -0.00001 -0.00351 -0.00352 2.31344 R20 2.71268 0.00227 -0.00005 -0.00043 -0.00048 2.71220 R21 2.06683 -0.00034 0.00002 0.00100 0.00103 2.06786 R22 2.06494 0.00012 -0.00001 -0.00045 -0.00046 2.06449 R23 2.05901 0.00017 0.00000 -0.00008 -0.00008 2.05892 R24 2.92098 -0.00224 0.00010 -0.00070 -0.00058 2.92040 R25 2.07132 0.00061 -0.00002 -0.00263 -0.00265 2.06867 R26 2.68219 -0.00155 -0.00006 -0.00281 -0.00285 2.67934 R27 2.89076 -0.00125 0.00006 0.00574 0.00580 2.89657 R28 2.89834 0.00324 0.00003 0.00410 0.00412 2.90245 R29 2.07634 -0.00002 -0.00001 -0.00198 -0.00200 2.07435 R30 2.67986 -0.00273 0.00003 0.00016 0.00018 2.68004 R31 2.63155 0.00228 -0.00006 -0.00317 -0.00322 2.62833 R32 2.94108 0.00073 -0.00006 -0.00374 -0.00382 2.93726 R33 2.08577 -0.00051 0.00003 -0.00017 -0.00015 2.08562 R34 2.66934 -0.00073 0.00002 0.00009 0.00010 2.66944 R35 2.91820 -0.00103 -0.00011 -0.00817 -0.00828 2.90993 R36 2.07642 0.00034 0.00003 0.00031 0.00033 2.07676 R37 2.69402 -0.00202 0.00001 -0.00212 -0.00211 2.69190 R38 2.06957 0.00003 0.00000 -0.00082 -0.00082 2.06875 R39 2.71890 0.00257 -0.00001 0.00154 0.00153 2.72043 R40 1.85130 0.00000 0.00002 0.00185 0.00187 1.85317 R41 1.82905 0.00114 -0.00001 0.00111 0.00110 1.83015 R42 2.55164 -0.00017 0.00002 -0.00026 -0.00024 2.55140 R43 2.28174 0.00030 -0.00001 -0.00085 -0.00086 2.28088 R44 2.73222 0.00065 -0.00001 0.00319 0.00318 2.73540 R45 2.91345 -0.00102 0.00003 0.00435 0.00438 2.91783 R46 2.08021 0.00047 -0.00001 -0.00088 -0.00089 2.07932 R47 2.69739 -0.00265 0.00000 0.00102 0.00102 2.69841 R48 2.89915 0.00053 0.00002 0.00358 0.00360 2.90275 R49 2.92025 0.00114 -0.00003 -0.00350 -0.00352 2.91673 R50 2.05078 0.00114 -0.00003 -0.00269 -0.00272 2.04806 R51 2.73631 -0.00211 0.00006 0.00156 0.00161 2.73792 R52 2.64875 0.00023 -0.00001 -0.00061 -0.00062 2.64813 R53 2.95520 0.00129 0.00001 0.00128 0.00129 2.95648 R54 2.08048 0.00019 -0.00001 -0.00084 -0.00085 2.07963 R55 2.68326 -0.00094 0.00003 0.00028 0.00031 2.68357 R56 2.89719 0.00036 0.00000 -0.00255 -0.00254 2.89464 R57 2.07352 0.00025 -0.00001 -0.00137 -0.00139 2.07213 R58 2.69829 -0.00044 0.00000 -0.00044 -0.00044 2.69785 R59 2.05811 -0.00004 -0.00001 -0.00127 -0.00128 2.05682 R60 2.71918 0.00093 0.00007 0.00235 0.00242 2.72160 R61 1.84170 -0.00039 0.00001 0.00115 0.00116 1.84286 R62 1.83462 -0.00008 0.00000 0.00032 0.00032 1.83494 R63 2.55938 0.00049 -0.00002 -0.00545 -0.00547 2.55391 R64 2.27819 0.00140 -0.00003 -0.00237 -0.00240 2.27579 R65 6.87631 -0.00032 0.00064 0.00376 0.00440 6.88072 R66 2.73051 0.00068 -0.00001 0.00004 0.00002 2.73054 R67 2.06711 0.00005 -0.00001 -0.00055 -0.00056 2.06655 R68 2.06196 0.00000 0.00001 0.00024 0.00025 2.06221 R69 2.06004 -0.00065 -0.00001 -0.00160 -0.00161 2.05844 R70 2.90626 0.00142 0.00002 0.00107 0.00109 2.90735 R71 2.08082 -0.00012 0.00000 -0.00055 -0.00055 2.08027 R72 2.69715 -0.00024 -0.00001 -0.00047 -0.00048 2.69668 R73 2.89096 0.00074 -0.00002 0.00218 0.00217 2.89313 R74 2.89843 -0.00010 -0.00004 -0.00305 -0.00309 2.89533 R75 2.06953 0.00021 -0.00001 -0.00097 -0.00098 2.06855 R76 2.67040 -0.00022 0.00000 -0.00038 -0.00037 2.67003 R77 2.67411 -0.00066 -0.00001 -0.00125 -0.00126 2.67286 R78 2.89952 0.00177 -0.00001 0.00133 0.00131 2.90083 R79 2.05938 -0.00120 -0.00001 -0.00101 -0.00103 2.05835 R80 2.69140 0.00082 0.00005 0.00295 0.00300 2.69440 R81 2.90988 0.00257 -0.00001 0.00024 0.00022 2.91010 R82 2.07741 -0.00026 0.00001 -0.00087 -0.00086 2.07655 R83 2.69085 0.00324 -0.00005 0.00059 0.00054 2.69139 R84 2.07162 -0.00016 -0.00001 -0.00103 -0.00104 2.07058 R85 1.83516 -0.00016 0.00001 0.00083 0.00084 1.83600 R86 1.83987 0.00006 0.00000 0.00044 0.00044 1.84031 R87 1.84883 -0.00206 0.00004 0.00113 0.00117 1.85000 R88 2.52291 -0.00067 0.00000 -0.00286 -0.00286 2.52005 R89 2.29016 0.00079 -0.00001 -0.00004 -0.00006 2.29011 R90 2.72550 0.00076 -0.00001 0.00205 0.00204 2.72754 R91 2.06495 -0.00003 0.00000 -0.00008 -0.00008 2.06487 R92 2.05864 -0.00005 0.00000 -0.00042 -0.00042 2.05822 R93 2.06477 -0.00008 0.00000 -0.00023 -0.00023 2.06454 R94 2.06092 -0.00013 0.00001 0.00109 0.00110 2.06202 R95 2.06349 -0.00034 0.00001 0.00001 0.00002 2.06351 R96 2.06438 0.00008 -0.00001 -0.00087 -0.00088 2.06350 A1 2.12637 0.00102 0.00008 0.00662 0.00667 2.13304 A2 2.28006 -0.00742 -0.00007 -0.00423 -0.00432 2.27574 A3 1.87538 0.00642 -0.00002 -0.00173 -0.00177 1.87362 A4 1.91855 0.00238 0.00000 -0.00067 -0.00077 1.91779 A5 1.90446 -0.00048 0.00013 0.00275 0.00291 1.90737 A6 2.01351 -0.00328 -0.00018 -0.01806 -0.01831 1.99520 A7 1.91824 -0.00323 0.00010 0.00607 0.00614 1.92438 A8 1.98307 -0.00072 -0.00001 -0.00208 -0.00226 1.98081 A9 1.71386 0.00531 -0.00001 0.01503 0.01510 1.72896 A10 1.87271 0.00089 0.00006 0.00243 0.00246 1.87517 A11 1.90179 0.00048 -0.00012 -0.00269 -0.00281 1.89898 A12 1.96562 -0.00151 0.00006 -0.00386 -0.00378 1.96184 A13 1.90173 -0.00098 0.00002 -0.00296 -0.00292 1.89881 A14 1.93157 0.00066 -0.00012 -0.00046 -0.00059 1.93097 A15 1.88951 0.00045 0.00011 0.00734 0.00744 1.89695 A16 1.94768 0.00103 -0.00006 -0.00449 -0.00460 1.94308 A17 1.87738 0.00007 0.00003 -0.00266 -0.00262 1.87476 A18 1.95257 -0.00095 0.00001 -0.00068 -0.00066 1.95191 A19 1.89543 0.00031 0.00005 0.00485 0.00490 1.90033 A20 1.84899 -0.00064 -0.00003 -0.00035 -0.00038 1.84862 A21 1.94192 0.00022 0.00000 0.00361 0.00360 1.94551 A22 2.12648 0.00014 -0.00002 -0.00221 -0.00225 2.12423 A23 2.12589 -0.00098 -0.00004 -0.00246 -0.00249 2.12340 A24 2.03040 0.00083 0.00006 0.00455 0.00461 2.03501 A25 2.03971 -0.00125 0.00000 -0.00315 -0.00324 2.03647 A26 2.21232 -0.00662 -0.00014 -0.02155 -0.02169 2.19063 A27 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0.00029 -0.00002 0.00298 0.00296 -2.92944 D146 1.24550 0.00019 -0.00003 0.00117 0.00115 1.24665 D147 -2.89648 -0.00072 -0.00007 -0.00973 -0.00980 -2.90628 D148 1.30122 -0.00044 -0.00007 -0.00342 -0.00349 1.29772 D149 -0.80406 -0.00054 -0.00007 -0.00523 -0.00531 -0.80937 D150 0.29812 0.00074 -0.00006 0.00727 0.00721 0.30533 D151 -1.82890 0.00087 -0.00003 0.01352 0.01350 -1.81541 D152 2.37943 0.00274 -0.00007 0.01348 0.01342 2.39285 D153 -2.36325 -0.00287 -0.00079 0.01061 0.00983 -2.35342 D154 -0.24245 -0.00181 -0.00077 0.00814 0.00737 -0.23508 D155 1.79435 -0.00289 -0.00078 0.00968 0.00889 1.80324 D156 0.24763 -0.00028 0.00007 0.00045 0.00052 0.24816 D157 2.29769 0.00004 0.00007 0.00177 0.00183 2.29952 D158 -1.86263 -0.00033 0.00009 0.00534 0.00543 -1.85720 D159 2.31255 -0.00030 0.00006 -0.00697 -0.00691 2.30564 D160 -1.92058 0.00003 0.00006 -0.00565 -0.00560 -1.92618 D161 0.20228 -0.00035 0.00008 -0.00208 -0.00200 0.20028 D162 -1.87628 -0.00045 0.00008 -0.00467 -0.00459 -1.88087 D163 0.17378 -0.00012 0.00008 -0.00335 -0.00328 0.17050 D164 2.29664 -0.00050 0.00010 0.00022 0.00032 2.29696 D165 0.82261 0.00074 -0.00040 0.00474 0.00434 0.82695 D166 2.98634 0.00003 -0.00038 0.00785 0.00747 2.99381 D167 -1.23244 0.00010 -0.00038 0.00696 0.00658 -1.22586 D168 -1.24845 0.00172 -0.00017 -0.00265 -0.00283 -1.25127 D169 0.75822 0.00148 -0.00006 0.00028 0.00022 0.75845 D170 2.89615 0.00043 -0.00008 0.00048 0.00039 2.89654 D171 3.01684 0.00069 -0.00013 -0.00234 -0.00247 3.01437 D172 -1.25968 0.00045 -0.00001 0.00060 0.00058 -1.25909 D173 0.87825 -0.00059 -0.00004 0.00079 0.00075 0.87900 D174 0.93125 0.00030 -0.00015 -0.00334 -0.00349 0.92777 D175 2.93792 0.00006 -0.00004 -0.00040 -0.00043 2.93749 D176 -1.20734 -0.00098 -0.00007 -0.00020 -0.00027 -1.20761 D177 -1.25144 -0.00066 -0.00014 -0.00639 -0.00653 -1.25797 D178 2.89244 0.00063 -0.00014 -0.00615 -0.00629 2.88615 D179 0.82593 -0.00014 -0.00016 -0.00554 -0.00569 0.82025 D180 -2.89759 -0.00272 0.00123 -0.00720 -0.00595 -2.90354 D181 -0.85374 -0.00332 0.00122 -0.00118 0.00003 -0.85372 D182 1.32941 -0.00270 0.00125 -0.00391 -0.00266 1.32675 D183 0.53792 0.00012 -0.00017 -0.01789 -0.01805 0.51987 D184 -2.61662 0.00015 -0.00004 -0.01274 -0.01277 -2.62940 D185 2.02298 0.00079 -0.00017 -0.01614 -0.01633 2.00666 D186 1.47512 -0.00076 0.00163 -0.00025 0.00138 1.47650 D187 -2.76561 -0.00085 0.00162 -0.00071 0.00091 -2.76470 D188 -0.68713 0.00006 0.00157 0.00484 0.00642 -0.68072 D189 -3.02572 -0.00007 0.00021 0.01854 0.01875 -3.00698 D190 1.09799 0.00025 0.00012 0.01351 0.01363 1.11162 D191 -0.97258 -0.00037 0.00016 0.01452 0.01469 -0.95789 D192 1.15028 -0.00022 0.00019 0.01702 0.01722 1.16750 D193 -1.00919 0.00010 0.00010 0.01200 0.01211 -0.99709 D194 -3.07976 -0.00052 0.00014 0.01301 0.01316 -3.06660 D195 -1.00043 0.00040 0.00006 0.01847 0.01854 -0.98190 D196 3.12328 0.00071 -0.00003 0.01345 0.01343 3.13671 D197 1.05271 0.00010 0.00001 0.01446 0.01448 1.06719 D198 1.00863 0.00025 -0.00001 0.00393 0.00390 1.01253 D199 -1.07892 0.00001 0.00000 0.00179 0.00179 -1.07713 D200 -3.11393 0.00059 -0.00001 0.00054 0.00052 -3.11341 D201 2.69487 0.00013 -0.00075 0.02935 0.02854 2.72341 D202 -0.49734 -0.00021 -0.00089 -0.05087 -0.05170 -0.54905 D203 -1.54591 0.00040 -0.00087 0.02872 0.02779 -1.51812 D204 1.54506 0.00005 -0.00102 -0.05150 -0.05246 1.49260 D205 0.52714 -0.00038 -0.00081 0.02876 0.02789 0.55502 D206 -2.66508 -0.00072 -0.00096 -0.05147 -0.05236 -2.71744 D207 2.98144 -0.00007 0.00009 0.00332 0.00341 2.98485 D208 0.91863 -0.00011 0.00010 0.00279 0.00290 0.92153 D209 -1.12048 0.00026 0.00013 0.00343 0.00356 -1.11692 D210 0.95877 -0.00005 0.00015 0.00632 0.00646 0.96523 D211 -1.10405 -0.00010 0.00016 0.00579 0.00596 -1.09809 D212 3.14003 0.00027 0.00019 0.00643 0.00662 -3.13654 D213 -1.19732 0.00000 0.00012 0.00500 0.00511 -1.19221 D214 3.02305 -0.00005 0.00013 0.00447 0.00460 3.02765 D215 0.98395 0.00033 0.00015 0.00511 0.00526 0.98921 D216 -0.96454 0.00020 -0.00007 -0.01087 -0.01093 -0.97546 D217 -3.05553 -0.00016 -0.00002 -0.00899 -0.00900 -3.06453 D218 1.11639 0.00009 -0.00006 -0.01160 -0.01166 1.10473 D219 -2.96020 -0.00011 -0.00001 -0.00224 -0.00226 -2.96245 D220 -0.85495 0.00021 0.00002 -0.00002 -0.00001 -0.85495 D221 1.19245 -0.00021 0.00007 0.00290 0.00298 1.19542 D222 -1.03619 -0.00013 -0.00018 0.00445 0.00428 -1.03191 D223 0.95992 -0.00019 -0.00028 0.00617 0.00589 0.96582 D224 3.05306 -0.00025 -0.00028 0.00533 0.00507 3.05813 D225 1.01892 0.00005 -0.00023 0.00290 0.00268 1.02159 D226 3.01503 -0.00001 -0.00032 0.00462 0.00429 3.01932 D227 -1.17502 -0.00006 -0.00033 0.00378 0.00346 -1.17156 D228 3.05583 0.00075 -0.00029 0.00385 0.00357 3.05940 D229 -1.23124 0.00070 -0.00038 0.00557 0.00518 -1.22606 D230 0.86190 0.00064 -0.00038 0.00473 0.00435 0.86625 D231 -0.80701 -0.00012 -0.00018 -0.00619 -0.00636 -0.81337 D232 1.34327 -0.00020 -0.00014 -0.00338 -0.00352 1.33975 D233 -2.87070 0.00028 -0.00015 -0.00302 -0.00317 -2.87387 D234 -0.99257 -0.00134 0.00000 -0.02308 -0.02309 -1.01566 D235 1.04483 -0.00052 0.00001 -0.01656 -0.01655 1.02828 D236 3.11222 -0.00094 -0.00002 -0.01883 -0.01885 3.09337 D237 -3.02930 -0.00046 0.00002 -0.02443 -0.02440 -3.05370 D238 -0.99190 0.00036 0.00003 -0.01790 -0.01786 -1.00976 D239 1.07549 -0.00007 0.00001 -0.02017 -0.02016 1.05533 D240 1.19573 -0.00151 0.00006 -0.02711 -0.02704 1.16869 D241 -3.05005 -0.00068 0.00007 -0.02058 -0.02051 -3.07056 D242 -0.98266 -0.00111 0.00005 -0.02285 -0.02281 -1.00547 D243 -1.41931 0.00093 0.00013 -0.03267 -0.03255 -1.45186 D244 2.70176 0.00108 0.00007 -0.03398 -0.03390 2.66786 D245 0.67753 0.00006 0.00015 -0.03515 -0.03500 0.64254 D246 3.08471 -0.00001 -0.00017 -0.03959 -0.03981 3.04489 D247 -0.00448 0.00030 -0.00002 0.04359 0.04363 0.03914 D248 1.07479 0.00003 0.00002 -0.00116 -0.00113 1.07366 D249 -3.12223 -0.00001 0.00003 -0.00032 -0.00028 -3.12251 D250 -1.03225 -0.00007 0.00004 0.00072 0.00076 -1.03149 Item Value Threshold Converged? Maximum Force 0.017630 0.000450 NO RMS Force 0.002026 0.000300 NO Maximum Displacement 0.678795 0.001800 NO RMS Displacement 0.075814 0.001200 NO Predicted change in Energy=-2.005696D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:47:51 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340808 0.113074 2.474715 2 6 0 -4.114233 -0.485264 0.292354 3 6 0 -5.513873 -0.045760 0.696879 4 6 0 -5.736935 -0.497429 2.153857 5 6 0 -4.536489 -0.191348 3.012701 6 1 0 -6.242842 -0.552807 0.054492 7 1 0 -6.600659 0.056710 2.540724 8 1 0 -4.675537 -0.261125 4.077794 9 1 0 -4.019171 -1.566325 0.400585 10 8 0 -3.146677 0.185939 1.121543 11 8 0 -3.700855 -0.012099 -0.955132 12 8 0 -5.696468 1.350239 0.574696 13 1 0 -4.822388 1.767711 0.522687 14 8 0 -5.937088 -1.913740 2.248318 15 1 0 -6.846862 -2.106679 1.965092 16 6 0 -2.036765 0.479202 3.136289 17 8 0 -1.743668 0.252485 4.409730 18 8 0 -1.194884 1.060394 2.463856 19 6 0 -2.516275 -0.463691 5.384445 20 1 0 -3.318770 0.168072 5.777246 21 1 0 -2.913039 -1.394610 4.972766 22 1 0 -1.811680 -0.683011 6.186027 23 6 0 -2.829343 0.041560 -3.068651 24 6 0 -1.285378 -1.243495 -1.688406 25 6 0 -2.039725 -2.504934 -2.134231 26 6 0 -3.557675 -2.195562 -2.260963 27 6 0 -3.877788 -0.690535 -2.200846 28 1 0 -2.830128 -0.386907 -4.076010 29 1 0 -1.877086 -3.243941 -1.330806 30 1 0 -3.828020 -2.493059 -3.283777 31 1 0 -4.889218 -0.519315 -2.583135 32 1 0 -1.592978 -1.053532 -0.651954 33 8 0 -1.549698 -0.091920 -2.472851 34 8 0 0.099202 -1.343796 -1.602701 35 8 0 -1.582027 -3.014612 -3.369627 36 1 0 -0.727548 -3.461014 -3.189964 37 8 0 -4.393831 -2.874282 -1.328567 38 1 0 -3.963934 -3.696180 -1.049970 39 6 0 -3.198031 1.520855 -3.227461 40 8 0 -2.369387 2.375584 -2.590541 41 8 0 -4.141132 1.870557 -3.894611 42 6 0 1.902808 -0.175716 -2.744483 43 6 0 2.597033 -1.109542 -0.608197 44 6 0 2.907423 -2.338032 -1.489532 45 6 0 1.840681 -2.599929 -2.603599 46 6 0 0.933797 -1.377448 -2.775195 47 1 0 2.793388 -0.464841 -3.322404 48 1 0 2.922728 -3.205739 -0.812822 49 1 0 2.409347 -2.750871 -3.528911 50 1 0 0.338447 -1.404638 -3.685956 51 1 0 1.756334 -1.323324 0.041508 52 8 0 2.266586 0.067772 -1.385301 53 8 0 3.734879 -0.777275 0.139218 54 8 0 4.156937 -2.171000 -2.143333 55 1 0 4.785031 -1.874531 -1.458773 56 8 0 0.989859 -3.717464 -2.347909 57 1 0 1.503995 -4.532848 -2.464848 58 6 0 1.376973 1.126974 -3.365771 59 8 0 2.044236 2.269303 -3.089530 60 8 0 0.402622 1.168733 -4.072334 61 6 0 3.463039 2.298814 -2.817551 62 1 0 3.996395 2.341312 -3.771293 63 1 0 3.635772 3.224560 -2.266155 64 1 0 3.788015 1.449961 -2.217248 65 6 0 4.918468 0.170898 1.964873 66 6 0 4.106121 2.400434 1.590701 67 6 0 2.732693 1.858777 1.181108 68 6 0 2.483543 0.530430 1.908989 69 6 0 3.588931 -0.476279 1.540041 70 1 0 4.902147 0.289632 3.059161 71 1 0 2.748421 1.676108 0.107415 72 1 0 2.593002 0.693591 2.990145 73 1 0 3.442968 -1.409630 2.095125 74 1 0 4.389003 3.261233 0.976524 75 8 0 5.113987 1.441216 1.344831 76 8 0 3.993120 2.765803 2.952430 77 1 0 4.787455 3.262971 3.208946 78 8 0 1.678477 2.792740 1.403129 79 1 0 1.799008 3.156738 2.298316 80 8 0 1.175643 0.026438 1.656404 81 1 0 0.557974 0.469752 2.273133 82 6 0 6.097895 -0.752817 1.649281 83 8 0 7.244316 -0.085432 1.512612 84 8 0 5.991872 -1.959775 1.674649 85 6 0 8.419361 -0.905188 1.337869 86 1 0 8.332415 -1.501712 0.426519 87 1 0 9.252655 -0.207773 1.263630 88 1 0 8.546394 -1.573719 2.192564 89 6 0 -2.670535 3.771424 -2.827683 90 1 0 -1.888515 4.334746 -2.316049 91 1 0 -2.649819 3.980824 -3.899179 92 1 0 -3.654813 4.024074 -2.428019 93 19 0 -0.524933 1.522805 -0.286192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0748611 0.0389481 0.0335818 Leave Link 202 at Thu Oct 23 08:47:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9376.9672166435 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:47:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.76D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 801 801 813 818 821 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:47:54 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:47:54 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.004093 0.009310 -0.006447 Rot= 0.999999 0.000965 -0.000322 0.000015 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82933525709 Leave Link 401 at Thu Oct 23 08:48:15 2014, MaxMem= 1048576000 cpu: 161.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03153497822 DIIS: error= 1.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03153497822 IErMin= 1 ErrMin= 1.99D-03 ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 GapD= 0.923 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.29D-04 MaxDP=1.99D-02 OVMax= 2.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-04 CP: 1.00D+00 E= -3496.05368183447 Delta-E= -0.022146856249 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05368183447 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.587D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=2.72D-03 DE=-2.21D-02 OVMax= 3.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.00D-05 CP: 1.00D+00 1.07D+00 E= -3496.05376551948 Delta-E= -0.000083685010 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05376551948 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 2.15D-04 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.465D-01 0.622D+00 0.424D+00 Coeff-En: 0.000D+00 0.379D+00 0.621D+00 Coeff: -0.150D-01 0.457D+00 0.558D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=3.64D-03 DE=-8.37D-05 OVMax= 4.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.09D+00 3.92D-01 E= -3496.05391333109 Delta-E= -0.000147811606 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05391333109 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.185D-01 0.207D+00 0.384D+00 0.428D+00 Coeff-En: 0.000D+00 0.000D+00 0.323D+00 0.677D+00 Coeff: -0.185D-01 0.206D+00 0.384D+00 0.429D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.98D-03 DE=-1.48D-04 OVMax= 2.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 1.09D+00 5.81D-01 5.50D-01 E= -3496.05401161479 Delta-E= -0.000098283706 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05401161479 IErMin= 5 ErrMin= 4.57D-05 ErrMax= 4.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 1.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-02 0.537D-01 0.192D+00 0.276D+00 0.483D+00 Coeff: -0.590D-02 0.537D-01 0.192D+00 0.276D+00 0.483D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=3.50D-04 DE=-9.83D-05 OVMax= 4.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.09D+00 5.94D-01 5.95D-01 6.56D-01 E= -3496.05401523224 Delta-E= -0.000003617450 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05401523224 IErMin= 6 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 4.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03-0.369D-02 0.437D-01 0.815D-01 0.254D+00 0.625D+00 Coeff: -0.275D-03-0.369D-02 0.437D-01 0.815D-01 0.254D+00 0.625D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=7.95D-05 DE=-3.62D-06 OVMax= 1.50D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 1.00D+00 1.09D+00 5.98D-01 6.08D-01 7.08D-01 CP: 6.98D-01 E= -3496.05401546916 Delta-E= -0.000000236920 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05401546916 IErMin= 7 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 3.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.757D-02 0.731D-02 0.217D-01 0.105D+00 0.371D+00 Coeff-Com: 0.503D+00 Coeff: 0.398D-03-0.757D-02 0.731D-02 0.217D-01 0.105D+00 0.371D+00 Coeff: 0.503D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=4.92D-05 DE=-2.37D-07 OVMax= 9.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.09D+00 5.99D-01 6.11D-01 7.10D-01 CP: 7.53D-01 6.14D-01 E= -3496.05401551367 Delta-E= -0.000000044509 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05401551367 IErMin= 8 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.409D-02-0.125D-02 0.236D-02 0.299D-01 0.139D+00 Coeff-Com: 0.304D+00 0.529D+00 Coeff: 0.269D-03-0.409D-02-0.125D-02 0.236D-02 0.299D-01 0.139D+00 Coeff: 0.304D+00 0.529D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.64D-05 DE=-4.45D-08 OVMax= 3.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.36D-08 CP: 1.00D+00 1.09D+00 5.99D-01 6.11D-01 7.16D-01 CP: 7.61D-01 6.93D-01 6.64D-01 E= -3496.05401552000 Delta-E= -0.000000006332 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05401552000 IErMin= 9 ErrMin= 6.83D-07 ErrMax= 6.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 7.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-04-0.121D-02-0.183D-02-0.196D-02 0.144D-02 0.235D-01 Coeff-Com: 0.101D+00 0.309D+00 0.571D+00 Coeff: 0.947D-04-0.121D-02-0.183D-02-0.196D-02 0.144D-02 0.235D-01 Coeff: 0.101D+00 0.309D+00 0.571D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=4.34D-06 DE=-6.33D-09 OVMax= 8.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.09D+00 5.99D-01 6.11D-01 7.16D-01 CP: 7.66D-01 7.07D-01 7.51D-01 7.39D-01 E= -3496.05401552012 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05401552012 IErMin=10 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 8.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.475D-04-0.791D-03-0.137D-02-0.341D-02-0.694D-02 Coeff-Com: 0.113D-01 0.885D-01 0.290D+00 0.623D+00 Coeff: 0.118D-04-0.475D-04-0.791D-03-0.137D-02-0.341D-02-0.694D-02 Coeff: 0.113D-01 0.885D-01 0.290D+00 0.623D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.21D-06 DE=-1.18D-10 OVMax= 2.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.89D-09 CP: 1.00D+00 1.09D+00 5.99D-01 6.11D-01 7.17D-01 CP: 7.66D-01 7.12D-01 7.68D-01 7.98D-01 7.50D-01 E= -3496.05401552006 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.05401552012 IErMin=11 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 8.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-05 0.131D-03-0.252D-03-0.590D-03-0.232D-02-0.745D-02 Coeff-Com: -0.622D-02 0.144D-01 0.106D+00 0.396D+00 0.500D+00 Coeff: -0.487D-05 0.131D-03-0.252D-03-0.590D-03-0.232D-02-0.745D-02 Coeff: -0.622D-02 0.144D-01 0.106D+00 0.396D+00 0.500D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=7.22D-07 DE= 6.00D-11 OVMax= 9.15D-07 SCF Done: E(RB3LYP) = -3496.05401552 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0075 KE= 3.470109450417D+03 PE=-2.692539627624D+04 EE= 1.058226559366D+04 Leave Link 502 at Thu Oct 23 08:53:58 2014, MaxMem= 1048576000 cpu: 2739.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:53:59 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:53:59 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:55:34 2014, MaxMem= 1048576000 cpu: 760.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.11403460D-01-3.01536862D-01 2.74581516D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325258 -0.003660565 0.004063040 2 6 -0.000465869 0.001621000 -0.002458713 3 6 -0.000441553 -0.000105187 0.000257031 4 6 0.000373484 -0.002243941 0.001434744 5 6 0.003005406 0.000589948 -0.001755656 6 1 -0.000513734 0.000074996 -0.000612880 7 1 -0.001101698 0.000184369 0.000738126 8 1 0.000519816 -0.000053274 0.003045008 9 1 0.001058360 0.000178219 0.000580068 10 8 0.001130178 -0.001363854 0.000587013 11 8 -0.004109785 -0.000623281 0.002690836 12 8 -0.000067821 0.000030828 0.000454771 13 1 -0.000010141 0.000383936 -0.000352971 14 8 -0.000636429 0.002970250 -0.000569177 15 1 0.000486108 -0.000071543 0.000274508 16 6 -0.008171063 0.005665070 0.000903863 17 8 0.002155347 0.000644089 0.001273302 18 8 0.004151034 0.001002185 -0.002406923 19 6 -0.002296765 -0.002348176 0.000145383 20 1 0.000063372 -0.000304811 -0.001101793 21 1 -0.000531389 0.000195028 -0.000082184 22 1 -0.000083477 -0.000507632 0.000269571 23 6 -0.004280339 -0.001246249 0.000961347 24 6 -0.002283867 0.003006566 0.001095389 25 6 0.002148139 -0.001266647 0.000191507 26 6 -0.001414748 -0.000144436 -0.001957255 27 6 0.002783927 0.003591759 -0.003437479 28 1 0.000621582 -0.000296135 -0.001824727 29 1 -0.001227348 0.000577629 -0.000118811 30 1 0.000400971 -0.001530924 -0.000318680 31 1 -0.000291444 0.000441968 -0.000174759 32 1 0.000657317 -0.000892088 0.000736949 33 8 0.000463775 0.000559378 -0.000820265 34 8 0.002501654 0.000831208 0.000573326 35 8 -0.000252583 -0.000737364 0.000583735 36 1 -0.000080291 0.001312150 -0.000266680 37 8 0.002010349 0.003342740 0.001898639 38 1 -0.000658630 -0.002749210 -0.002786354 39 6 0.003016957 -0.000426479 -0.002439703 40 8 -0.000401594 -0.000518658 0.002482799 41 8 -0.002034158 -0.001872069 0.000546059 42 6 -0.002915278 -0.000130009 0.000942949 43 6 -0.001351036 0.000636090 -0.000514419 44 6 0.000903564 -0.000361603 0.000537407 45 6 -0.000121604 0.001323856 -0.000118247 46 6 0.001649465 0.000748225 0.000650746 47 1 0.000975545 0.000678816 -0.000487791 48 1 0.000629415 -0.000699946 0.000022495 49 1 -0.000154285 -0.000615716 -0.000875393 50 1 0.000310227 -0.000333522 -0.000842798 51 1 -0.001621633 -0.000593297 0.001096351 52 8 0.000374448 -0.001667471 -0.000916892 53 8 -0.000047746 0.001236522 -0.000355948 54 8 -0.000588843 0.000127800 0.000870624 55 1 -0.000693288 -0.000671996 -0.000601863 56 8 0.002132069 -0.001999962 0.000590053 57 1 -0.000001471 0.000217300 0.000069138 58 6 0.002935619 -0.000561000 0.000222101 59 8 0.000492702 0.000998551 0.003029540 60 8 -0.003458089 -0.001884595 -0.002405992 61 6 -0.000359236 0.001099542 -0.000085566 62 1 0.000878186 -0.000319690 0.000136098 63 1 0.000329191 0.000133602 -0.000618975 64 1 0.000199277 0.000033564 -0.000426579 65 6 -0.000862988 -0.000584133 -0.002651271 66 6 -0.000812759 0.000103972 0.000122694 67 6 -0.000731124 -0.000218003 -0.000661988 68 6 -0.000050629 -0.000943800 0.000560619 69 6 -0.000633264 0.000416417 -0.001167580 70 1 0.000458674 -0.000053264 -0.000224258 71 1 -0.000302758 -0.000078507 0.000139321 72 1 -0.000003965 0.000666814 0.000025413 73 1 -0.000061410 -0.000132961 0.000037898 74 1 0.000549259 0.000460833 -0.000148118 75 8 0.001073197 0.000252687 0.000413570 76 8 0.000849862 0.000056841 -0.000185066 77 1 -0.000445771 -0.000345760 -0.000164496 78 8 0.000904714 0.001137497 0.000291054 79 1 -0.000055414 -0.000105654 -0.000263186 80 8 0.001107282 0.000013707 0.000530566 81 1 -0.000320747 -0.001244054 -0.002525803 82 6 0.000913064 0.000935777 0.009939708 83 8 0.000145810 0.000773584 -0.002907743 84 8 -0.000163082 -0.001501390 -0.003607310 85 6 0.000379164 -0.000645018 -0.000377636 86 1 0.000139978 0.000065307 0.000003010 87 1 -0.000191354 0.000322519 -0.000044806 88 1 -0.000130066 0.000131174 0.000100700 89 6 0.000988321 0.001447552 -0.000721318 90 1 -0.000079940 -0.000696114 -0.000103769 91 1 -0.000050200 -0.000090307 0.000474945 92 1 -0.000408016 -0.000348159 0.000104783 93 19 0.000778651 -0.001433416 0.000791021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009939708 RMS 0.001550653 Leave Link 716 at Thu Oct 23 08:55:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010091686 RMS 0.001876521 Search for a local minimum. Step number 35 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18765D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 DE= -1.59D-03 DEPred=-2.01D-03 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 1.4076D+00 1.3187D+00 Trust test= 7.93D-01 RLast= 4.40D-01 DXMaxT set to 1.32D+00 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 ITU= 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00278 0.00290 0.00325 0.00337 Eigenvalues --- 0.00421 0.00540 0.00556 0.00745 0.00803 Eigenvalues --- 0.00989 0.01013 0.01056 0.01246 0.01293 Eigenvalues --- 0.01354 0.01377 0.01440 0.01500 0.01508 Eigenvalues --- 0.01516 0.01526 0.01528 0.01549 0.01595 Eigenvalues --- 0.01598 0.01627 0.01645 0.01670 0.01710 Eigenvalues --- 0.01720 0.01765 0.01931 0.01979 0.02069 Eigenvalues --- 0.02168 0.02233 0.02275 0.02374 0.02699 Eigenvalues --- 0.02790 0.02980 0.03087 0.03166 0.03431 Eigenvalues --- 0.03487 0.03591 0.03778 0.03844 0.04245 Eigenvalues --- 0.04291 0.04433 0.04457 0.04534 0.04621 Eigenvalues --- 0.04665 0.04755 0.04787 0.04894 0.04949 Eigenvalues --- 0.04982 0.05003 0.05097 0.05269 0.05303 Eigenvalues --- 0.05439 0.05483 0.05572 0.05613 0.05674 Eigenvalues --- 0.05695 0.05858 0.05940 0.06044 0.06338 Eigenvalues --- 0.06463 0.06495 0.06574 0.06666 0.06719 Eigenvalues --- 0.06811 0.06922 0.07031 0.07105 0.07148 Eigenvalues --- 0.07262 0.07382 0.07490 0.07926 0.07967 Eigenvalues --- 0.08039 0.08059 0.08542 0.08789 0.08877 Eigenvalues --- 0.09061 0.09646 0.09952 0.10099 0.10177 Eigenvalues --- 0.10220 0.10333 0.10345 0.10430 0.10747 Eigenvalues --- 0.10757 0.10843 0.10873 0.10914 0.11418 Eigenvalues --- 0.11774 0.12062 0.12534 0.13377 0.14112 Eigenvalues --- 0.14521 0.14871 0.15192 0.15592 0.15668 Eigenvalues --- 0.15787 0.15885 0.15912 0.15963 0.15980 Eigenvalues --- 0.15990 0.15998 0.15999 0.16001 0.16002 Eigenvalues --- 0.16002 0.16006 0.16011 0.16019 0.16021 Eigenvalues --- 0.16032 0.16050 0.16095 0.16331 0.16442 Eigenvalues --- 0.16826 0.16993 0.17183 0.17691 0.17798 Eigenvalues --- 0.18406 0.18702 0.19009 0.19196 0.19584 Eigenvalues --- 0.19739 0.19935 0.20222 0.20376 0.20608 Eigenvalues --- 0.21151 0.22066 0.23334 0.23383 0.23637 Eigenvalues --- 0.23971 0.24204 0.24742 0.24779 0.24835 Eigenvalues --- 0.24929 0.24965 0.24994 0.25031 0.25205 Eigenvalues --- 0.25357 0.25472 0.25749 0.25999 0.26304 Eigenvalues --- 0.26345 0.26367 0.26681 0.26741 0.27007 Eigenvalues --- 0.27246 0.27679 0.28456 0.28727 0.28832 Eigenvalues --- 0.29812 0.29997 0.31017 0.31054 0.31146 Eigenvalues --- 0.31463 0.31477 0.31545 0.31574 0.31607 Eigenvalues --- 0.31635 0.31660 0.31710 0.31765 0.31832 Eigenvalues --- 0.31894 0.31963 0.32009 0.32030 0.32080 Eigenvalues --- 0.32124 0.32583 0.33296 0.33366 0.33587 Eigenvalues --- 0.33936 0.33972 0.34094 0.34159 0.34179 Eigenvalues --- 0.34224 0.34240 0.34369 0.34377 0.34415 Eigenvalues --- 0.34473 0.35471 0.36619 0.38757 0.39527 Eigenvalues --- 0.39657 0.40434 0.40816 0.41166 0.41270 Eigenvalues --- 0.41797 0.42317 0.42610 0.43296 0.43389 Eigenvalues --- 0.43503 0.43979 0.44084 0.44232 0.44330 Eigenvalues --- 0.44432 0.44795 0.45179 0.45356 0.45424 Eigenvalues --- 0.45723 0.45891 0.46676 0.47921 0.49082 Eigenvalues --- 0.50993 0.52205 0.52864 0.54170 0.55550 Eigenvalues --- 0.56422 0.56717 0.56990 0.57521 0.57634 Eigenvalues --- 0.57805 0.58014 0.58171 0.58235 0.64727 Eigenvalues --- 0.84679 0.97361 0.97878 0.98534 1.01144 Eigenvalues --- 1.26455 1.52775 8.49804 RFO step: Lambda=-5.06434329D-03 EMin= 8.48600421D-04 Quartic linear search produced a step of -0.09340. Iteration 1 RMS(Cart)= 0.10208213 RMS(Int)= 0.00213603 Iteration 2 RMS(Cart)= 0.00375534 RMS(Int)= 0.00010100 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00010077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010077 ITry= 1 IFail=0 DXMaxC= 7.01D-01 DCOld= 1.00D+10 DXMaxT= 1.32D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54360 -0.00365 -0.00017 -0.00183 -0.00201 2.54159 R2 2.58697 0.00443 -0.00018 0.00809 0.00789 2.59486 R3 2.84858 -0.00347 0.00006 -0.00333 -0.00327 2.84530 R4 2.87573 0.00279 -0.00001 0.00663 0.00664 2.88238 R5 2.06097 -0.00003 0.00004 0.00235 0.00239 2.06335 R6 2.72162 0.00428 0.00038 0.00635 0.00672 2.72834 R7 2.63953 0.00351 0.00018 0.00121 0.00139 2.64092 R8 2.91321 0.00193 0.00045 0.00471 0.00517 2.91839 R9 2.07109 0.00067 0.00013 0.00138 0.00151 2.07259 R10 2.67053 0.00041 -0.00001 0.00025 0.00024 2.67076 R11 2.84865 -0.00106 0.00034 -0.00314 -0.00280 2.84584 R12 2.07247 0.00122 0.00010 0.00376 0.00387 2.07633 R13 2.70892 -0.00286 -0.00043 -0.00348 -0.00391 2.70501 R14 2.03409 0.00295 -0.00001 0.00397 0.00396 2.03805 R15 2.70131 0.00685 0.00001 0.01177 0.01178 2.71309 R16 1.83314 0.00018 -0.00003 0.00058 0.00055 1.83368 R17 1.83715 -0.00052 -0.00007 -0.00088 -0.00095 1.83621 R18 2.50626 0.00073 0.00041 0.00495 0.00536 2.51163 R19 2.31344 0.00465 0.00033 0.00342 0.00375 2.31719 R20 2.71220 0.00249 0.00004 0.00483 0.00487 2.71708 R21 2.06786 -0.00062 -0.00010 -0.00270 -0.00279 2.06507 R22 2.06449 0.00006 0.00004 -0.00010 -0.00005 2.06443 R23 2.05892 0.00025 0.00001 0.00087 0.00088 2.05981 R24 2.92040 -0.00049 0.00005 -0.00703 -0.00698 2.91341 R25 2.06867 0.00179 0.00025 0.00330 0.00354 2.07222 R26 2.67934 0.00283 0.00027 0.00104 0.00135 2.68069 R27 2.89657 -0.00269 -0.00054 -0.00160 -0.00214 2.89442 R28 2.90245 -0.00008 -0.00038 0.00730 0.00690 2.90935 R29 2.07435 0.00036 0.00019 0.00113 0.00132 2.07566 R30 2.68004 0.00114 -0.00002 -0.00033 -0.00032 2.67972 R31 2.62833 0.00569 0.00030 0.00518 0.00548 2.63381 R32 2.93726 0.00158 0.00036 0.00381 0.00414 2.94140 R33 2.08562 -0.00066 0.00001 -0.00068 -0.00066 2.08496 R34 2.66944 -0.00059 -0.00001 -0.00020 -0.00021 2.66924 R35 2.90993 0.00235 0.00077 -0.00158 -0.00081 2.90912 R36 2.07676 0.00061 -0.00003 0.00286 0.00283 2.07959 R37 2.69190 -0.00166 0.00020 -0.00550 -0.00530 2.68660 R38 2.06875 0.00040 0.00008 0.00130 0.00138 2.07013 R39 2.72043 0.00352 -0.00014 0.00439 0.00425 2.72469 R40 1.85317 -0.00072 -0.00017 0.00035 0.00018 1.85335 R41 1.83015 0.00124 -0.00010 0.00195 0.00185 1.83200 R42 2.55140 0.00096 0.00002 0.00063 0.00065 2.55204 R43 2.28088 0.00075 0.00008 0.00010 0.00018 2.28106 R44 2.73540 0.00025 -0.00030 0.00176 0.00146 2.73686 R45 2.91783 -0.00247 -0.00041 -0.00103 -0.00143 2.91639 R46 2.07932 0.00087 0.00008 0.00238 0.00246 2.08178 R47 2.69841 -0.00291 -0.00010 -0.00118 -0.00126 2.69714 R48 2.90275 -0.00252 -0.00034 0.00013 -0.00020 2.90254 R49 2.91673 -0.00023 0.00033 -0.00054 -0.00022 2.91651 R50 2.04806 0.00203 0.00025 0.00496 0.00522 2.05328 R51 2.73792 -0.00162 -0.00015 0.00123 0.00108 2.73900 R52 2.64813 -0.00011 0.00006 0.00281 0.00287 2.65100 R53 2.95648 -0.00019 -0.00012 0.00154 0.00141 2.95789 R54 2.07963 0.00057 0.00008 0.00122 0.00130 2.08093 R55 2.68357 -0.00132 -0.00003 -0.00134 -0.00137 2.68220 R56 2.89464 0.00305 0.00024 -0.00020 0.00004 2.89468 R57 2.07213 0.00074 0.00013 0.00166 0.00179 2.07392 R58 2.69785 0.00024 0.00004 -0.00100 -0.00096 2.69689 R59 2.05682 0.00054 0.00012 0.00098 0.00110 2.05792 R60 2.72160 -0.00297 -0.00023 0.00038 0.00015 2.72175 R61 1.84286 -0.00107 -0.00011 -0.00153 -0.00163 1.84123 R62 1.83494 -0.00019 -0.00003 -0.00087 -0.00090 1.83404 R63 2.55391 0.00282 0.00051 0.00280 0.00332 2.55722 R64 2.27579 0.00414 0.00022 0.00288 0.00310 2.27889 R65 6.88072 0.00011 -0.00041 0.01317 0.01275 6.89347 R66 2.73054 0.00086 0.00000 0.00075 0.00075 2.73128 R67 2.06655 0.00030 0.00005 0.00073 0.00078 2.06733 R68 2.06221 -0.00015 -0.00002 -0.00009 -0.00011 2.06210 R69 2.05844 -0.00020 0.00015 -0.00153 -0.00138 2.05706 R70 2.90735 0.00104 -0.00010 0.00319 0.00309 2.91044 R71 2.08027 -0.00024 0.00005 0.00030 0.00035 2.08062 R72 2.69668 0.00012 0.00004 -0.00075 -0.00071 2.69597 R73 2.89313 0.00016 -0.00020 0.00213 0.00193 2.89506 R74 2.89533 0.00066 0.00029 0.00147 0.00176 2.89709 R75 2.06855 0.00059 0.00009 0.00172 0.00181 2.07036 R76 2.67003 0.00021 0.00003 0.00007 0.00011 2.67014 R77 2.67286 -0.00044 0.00012 -0.00220 -0.00208 2.67077 R78 2.90083 0.00134 -0.00012 0.00323 0.00311 2.90395 R79 2.05835 -0.00013 0.00010 -0.00007 0.00002 2.05838 R80 2.69440 0.00005 -0.00028 0.00213 0.00185 2.69625 R81 2.91010 -0.00157 -0.00002 -0.00142 -0.00144 2.90866 R82 2.07655 0.00012 0.00008 0.00051 0.00059 2.07715 R83 2.69139 0.00007 -0.00005 0.00140 0.00135 2.69274 R84 2.07058 0.00014 0.00010 0.00021 0.00030 2.07088 R85 1.83600 -0.00059 -0.00008 -0.00092 -0.00100 1.83500 R86 1.84031 -0.00029 -0.00004 -0.00030 -0.00034 1.83996 R87 1.85000 -0.00195 -0.00011 -0.00272 -0.00283 1.84716 R88 2.52005 0.00094 0.00027 -0.00010 0.00016 2.52021 R89 2.29011 0.00144 0.00001 0.00114 0.00115 2.29125 R90 2.72754 0.00027 -0.00019 0.00118 0.00099 2.72853 R91 2.06487 -0.00005 0.00001 -0.00003 -0.00002 2.06486 R92 2.05822 0.00006 0.00004 -0.00002 0.00002 2.05824 R93 2.06454 -0.00001 0.00002 -0.00018 -0.00016 2.06438 R94 2.06202 -0.00046 -0.00010 -0.00056 -0.00066 2.06135 R95 2.06351 -0.00048 0.00000 -0.00108 -0.00108 2.06243 R96 2.06350 0.00033 0.00008 0.00038 0.00046 2.06396 A1 2.13304 0.00148 -0.00062 0.00215 0.00144 2.13448 A2 2.27574 -0.00863 0.00040 -0.00405 -0.00363 2.27211 A3 1.87362 0.00711 0.00016 0.00153 0.00172 1.87533 A4 1.91779 0.00019 0.00007 0.00486 0.00495 1.92273 A5 1.90737 -0.00265 -0.00027 -0.00526 -0.00557 1.90180 A6 1.99520 -0.00235 0.00171 -0.00854 -0.00680 1.98839 A7 1.92438 0.00029 -0.00057 -0.00267 -0.00323 1.92116 A8 1.98081 0.00017 0.00021 -0.00186 -0.00163 1.97918 A9 1.72896 0.00459 -0.00141 0.01371 0.01231 1.74127 A10 1.87517 0.00131 -0.00023 0.00412 0.00389 1.87906 A11 1.89898 -0.00053 0.00026 0.00048 0.00075 1.89973 A12 1.96184 -0.00004 0.00035 -0.00549 -0.00514 1.95670 A13 1.89881 -0.00057 0.00027 -0.00159 -0.00133 1.89749 A14 1.93097 -0.00030 0.00006 -0.00162 -0.00156 1.92942 A15 1.89695 0.00010 -0.00069 0.00414 0.00345 1.90040 A16 1.94308 0.00015 0.00043 0.00040 0.00083 1.94391 A17 1.87476 0.00050 0.00024 -0.00214 -0.00189 1.87287 A18 1.95191 -0.00047 0.00006 -0.00071 -0.00065 1.95126 A19 1.90033 -0.00041 -0.00046 0.00113 0.00069 1.90102 A20 1.84862 0.00050 0.00004 0.00102 0.00105 1.84966 A21 1.94551 -0.00029 -0.00034 0.00042 0.00008 1.94560 A22 2.12423 0.00043 0.00021 -0.00011 -0.00001 2.12422 A23 2.12340 -0.00115 0.00023 0.00055 0.00076 2.12416 A24 2.03501 0.00074 -0.00043 0.00012 -0.00033 2.03468 A25 2.03647 -0.00055 0.00030 0.00622 0.00646 2.04292 A26 2.19063 0.00146 0.00203 0.01997 0.02199 2.21263 A27 1.88950 0.00069 0.00060 -0.00332 -0.00272 1.88678 A28 1.88341 0.00035 0.00013 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1.61096 -0.00279 0.01560 -0.18218 -0.16658 1.44438 D112 2.08715 -0.00213 0.00153 -0.03582 -0.03428 2.05287 D113 -2.24597 -0.00155 0.00175 -0.03399 -0.03223 -2.27820 D114 -0.08815 -0.00062 0.00224 -0.04116 -0.03894 -0.12709 D115 3.06733 0.00054 -0.00285 0.04030 0.03751 3.10484 D116 -0.04908 -0.00119 -0.00292 -0.00902 -0.01200 -0.06109 D117 -3.07350 -0.00009 0.00092 -0.00112 -0.00018 -3.07369 D118 -0.99408 -0.00003 0.00088 0.00000 0.00089 -0.99319 D119 1.11568 -0.00001 0.00093 0.00053 0.00145 1.11713 D120 2.67595 0.00275 0.00019 0.00319 0.00338 2.67933 D121 0.71003 -0.00029 -0.00049 0.00830 0.00781 0.71783 D122 -1.44101 0.00014 -0.00061 0.01208 0.01146 -1.42955 D123 0.61235 0.00255 0.00012 0.00208 0.00221 0.61456 D124 -1.35357 -0.00049 -0.00056 0.00720 0.00664 -1.34693 D125 2.77858 -0.00007 -0.00069 0.01098 0.01029 2.78887 D126 -1.53206 0.00398 0.00060 0.00137 0.00197 -1.53009 D127 2.78520 0.00094 -0.00008 0.00648 0.00640 2.79160 D128 0.63416 0.00137 -0.00020 0.01026 0.01005 0.64422 D129 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-2.90628 0.00128 0.00092 0.00608 0.00700 -2.89927 D148 1.29772 0.00062 0.00033 0.00714 0.00747 1.30519 D149 -0.80937 0.00053 0.00050 0.00662 0.00711 -0.80226 D150 0.30533 0.00022 -0.00067 -0.00307 -0.00374 0.30159 D151 -1.81541 -0.00038 -0.00126 -0.00190 -0.00315 -1.81856 D152 2.39285 0.00010 -0.00125 -0.00556 -0.00680 2.38605 D153 -2.35342 -0.00224 -0.00092 0.00026 -0.00067 -2.35409 D154 -0.23508 -0.00126 -0.00069 0.00059 -0.00010 -0.23518 D155 1.80324 -0.00225 -0.00083 0.00564 0.00481 1.80805 D156 0.24816 -0.00014 -0.00005 0.00896 0.00890 0.25706 D157 2.29952 -0.00055 -0.00017 0.00995 0.00978 2.30930 D158 -1.85720 -0.00191 -0.00051 0.00968 0.00916 -1.84804 D159 2.30564 0.00079 0.00065 0.00793 0.00857 2.31421 D160 -1.92618 0.00038 0.00052 0.00892 0.00945 -1.91673 D161 0.20028 -0.00099 0.00019 0.00864 0.00883 0.20912 D162 -1.88087 0.00037 0.00043 0.00445 0.00486 -1.87600 D163 0.17050 -0.00004 0.00031 0.00543 0.00574 0.17624 D164 2.29696 -0.00141 -0.00003 0.00516 0.00513 2.30209 D165 0.82695 0.00086 -0.00041 0.01098 0.01057 0.83752 D166 2.99381 -0.00017 -0.00070 0.00884 0.00814 3.00195 D167 -1.22586 -0.00006 -0.00061 0.00766 0.00705 -1.21882 D168 -1.25127 -0.00056 0.00026 -0.00513 -0.00488 -1.25615 D169 0.75845 -0.00025 -0.00002 -0.00549 -0.00553 0.75292 D170 2.89654 -0.00053 -0.00004 -0.00534 -0.00540 2.89114 D171 3.01437 -0.00051 0.00023 -0.01187 -0.01163 3.00274 D172 -1.25909 -0.00020 -0.00005 -0.01222 -0.01228 -1.27137 D173 0.87900 -0.00048 -0.00007 -0.01208 -0.01215 0.86685 D174 0.92777 -0.00104 0.00033 -0.01065 -0.01032 0.91745 D175 2.93749 -0.00073 0.00004 -0.01100 -0.01097 2.92651 D176 -1.20761 -0.00102 0.00003 -0.01086 -0.01085 -1.21845 D177 -1.25797 0.00047 0.00061 -0.00585 -0.00525 -1.26322 D178 2.88615 0.00020 0.00059 -0.00706 -0.00647 2.87968 D179 0.82025 -0.00055 0.00053 -0.00349 -0.00296 0.81729 D180 -2.90354 -0.00054 0.00056 0.00439 0.00495 -2.89859 D181 -0.85372 -0.00009 0.00000 0.00122 0.00121 -0.85251 D182 1.32675 -0.00140 0.00025 0.00147 0.00172 1.32847 D183 0.51987 0.00337 0.00169 0.02517 0.02688 0.54675 D184 -2.62940 0.00146 0.00119 0.01982 0.02101 -2.60838 D185 2.00666 -0.00315 0.00152 0.01167 0.01317 2.01983 D186 1.47650 -0.00052 -0.00013 0.00633 0.00620 1.48270 D187 -2.76470 -0.00060 -0.00009 0.00384 0.00375 -2.76095 D188 -0.68072 -0.00013 -0.00060 0.01240 0.01181 -0.66891 D189 -3.00698 -0.00195 -0.00175 -0.01286 -0.01462 -3.02160 D190 1.11162 0.00125 -0.00127 -0.01038 -0.01165 1.09997 D191 -0.95789 -0.00008 -0.00137 -0.01047 -0.01184 -0.96973 D192 1.16750 -0.00202 -0.00161 -0.00979 -0.01140 1.15610 D193 -0.99709 0.00119 -0.00113 -0.00731 -0.00844 -1.00552 D194 -3.06660 -0.00014 -0.00123 -0.00740 -0.00863 -3.07523 D195 -0.98190 -0.00174 -0.00173 -0.00862 -0.01035 -0.99225 D196 3.13671 0.00146 -0.00125 -0.00614 -0.00739 3.12932 D197 1.06719 0.00014 -0.00135 -0.00623 -0.00758 1.05961 D198 1.01253 -0.00132 -0.00036 0.00397 0.00360 1.01613 D199 -1.07713 -0.00090 -0.00017 0.00509 0.00492 -1.07221 D200 -3.11341 0.00039 -0.00005 0.00699 0.00694 -3.10647 D201 2.72341 -0.00194 -0.00267 -0.05127 -0.05396 2.66945 D202 -0.54905 0.00163 0.00483 -0.00200 0.00284 -0.54621 D203 -1.51812 -0.00160 -0.00260 -0.04740 -0.05001 -1.56814 D204 1.49260 0.00197 0.00490 0.00186 0.00678 1.49938 D205 0.55502 -0.00215 -0.00260 -0.05150 -0.05412 0.50090 D206 -2.71744 0.00142 0.00489 -0.00224 0.00268 -2.71476 D207 2.98485 -0.00020 -0.00032 -0.00092 -0.00124 2.98361 D208 0.92153 -0.00001 -0.00027 -0.00179 -0.00206 0.91947 D209 -1.11692 0.00035 -0.00033 -0.00124 -0.00157 -1.11849 D210 0.96523 0.00014 -0.00060 -0.00273 -0.00333 0.96190 D211 -1.09809 0.00033 -0.00056 -0.00360 -0.00415 -1.10224 D212 -3.13654 0.00070 -0.00062 -0.00305 -0.00366 -3.14020 D213 -1.19221 0.00007 -0.00048 0.00180 0.00132 -1.19088 D214 3.02765 0.00026 -0.00043 0.00093 0.00051 3.02816 D215 0.98921 0.00062 -0.00049 0.00148 0.00100 0.99020 D216 -0.97546 0.00001 0.00102 0.00153 0.00255 -0.97291 D217 -3.06453 -0.00006 0.00084 -0.00373 -0.00289 -3.06742 D218 1.10473 0.00028 0.00109 -0.00161 -0.00052 1.10420 D219 -2.96245 -0.00027 0.00021 -0.00376 -0.00355 -2.96600 D220 -0.85495 0.00031 0.00000 0.00183 0.00183 -0.85312 D221 1.19542 -0.00014 -0.00028 -0.00143 -0.00171 1.19371 D222 -1.03191 -0.00050 -0.00040 -0.00171 -0.00211 -1.03402 D223 0.96582 0.00015 -0.00055 0.00317 0.00262 0.96843 D224 3.05813 0.00170 -0.00047 0.01196 0.01149 3.06961 D225 1.02159 -0.00067 -0.00025 -0.00146 -0.00171 1.01989 D226 3.01932 -0.00001 -0.00040 0.00341 0.00302 3.02233 D227 -1.17156 0.00154 -0.00032 0.01221 0.01189 -1.15967 D228 3.05940 -0.00016 -0.00033 0.00382 0.00349 3.06289 D229 -1.22606 0.00049 -0.00048 0.00869 0.00821 -1.21785 D230 0.86625 0.00204 -0.00041 0.01749 0.01709 0.88334 D231 -0.81337 -0.00003 0.00059 0.00042 0.00101 -0.81236 D232 1.33975 -0.00024 0.00033 -0.00171 -0.00139 1.33836 D233 -2.87387 0.00025 0.00030 0.00238 0.00268 -2.87119 D234 -1.01566 -0.00154 0.00216 0.00431 0.00645 -1.00921 D235 1.02828 -0.00002 0.00155 0.00504 0.00658 1.03486 D236 3.09337 0.00004 0.00176 0.00476 0.00651 3.09988 D237 -3.05370 -0.00107 0.00228 0.00424 0.00651 -3.04719 D238 -1.00976 0.00045 0.00167 0.00497 0.00663 -1.00312 D239 1.05533 0.00051 0.00188 0.00469 0.00656 1.06190 D240 1.16869 -0.00173 0.00253 -0.00392 -0.00138 1.16731 D241 -3.07056 -0.00021 0.00192 -0.00319 -0.00126 -3.07182 D242 -1.00547 -0.00015 0.00213 -0.00347 -0.00132 -1.00679 D243 -1.45186 0.00007 0.00304 -0.01500 -0.01196 -1.46381 D244 2.66786 0.00093 0.00317 -0.00594 -0.00279 2.66506 D245 0.64254 0.00047 0.00327 -0.01223 -0.00895 0.63359 D246 3.04489 0.00204 0.00372 0.02848 0.03217 3.07707 D247 0.03914 -0.00182 -0.00407 -0.02287 -0.02692 0.01222 D248 1.07366 0.00011 0.00011 0.00046 0.00057 1.07423 D249 -3.12251 0.00000 0.00003 -0.00042 -0.00039 -3.12290 D250 -1.03149 -0.00018 -0.00007 -0.00138 -0.00145 -1.03294 Item Value Threshold Converged? Maximum Force 0.010092 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.701271 0.001800 NO RMS Displacement 0.102011 0.001200 NO Predicted change in Energy=-3.084997D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:55:35 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400846 0.087667 2.533734 2 6 0 -4.134554 -0.470532 0.314882 3 6 0 -5.530699 0.006774 0.701490 4 6 0 -5.800796 -0.458456 2.149111 5 6 0 -4.613347 -0.201329 3.038918 6 1 0 -6.263644 -0.466766 0.037072 7 1 0 -6.657891 0.118293 2.523268 8 1 0 -4.781349 -0.276695 4.101573 9 1 0 -4.069551 -1.556692 0.405630 10 8 0 -3.166782 0.158047 1.182520 11 8 0 -3.693009 0.010571 -0.920684 12 8 0 -5.660329 1.410402 0.599208 13 1 0 -4.770019 1.792100 0.542428 14 8 0 -6.046874 -1.866908 2.217633 15 1 0 -6.954620 -2.028180 1.910798 16 6 0 -2.118237 0.451086 3.233646 17 8 0 -1.826838 0.110335 4.484834 18 8 0 -1.257048 1.050999 2.599584 19 6 0 -2.604523 -0.713146 5.370494 20 1 0 -3.388223 -0.121444 5.849957 21 1 0 -3.028956 -1.571063 4.843917 22 1 0 -1.900098 -1.054108 6.129202 23 6 0 -2.778236 0.093767 -3.039126 24 6 0 -1.266034 -1.249470 -1.671938 25 6 0 -2.051996 -2.491944 -2.128854 26 6 0 -3.558015 -2.135781 -2.295627 27 6 0 -3.849690 -0.627431 -2.197260 28 1 0 -2.782147 -0.305455 -4.060435 29 1 0 -1.940326 -3.228814 -1.315311 30 1 0 -3.809924 -2.401039 -3.333517 31 1 0 -4.849986 -0.425160 -2.595433 32 1 0 -1.561774 -1.064872 -0.630339 33 8 0 -1.503671 -0.082614 -2.441895 34 8 0 0.118246 -1.389175 -1.589510 35 8 0 -1.582273 -3.030639 -3.347182 36 1 0 -0.742401 -3.496273 -3.148003 37 8 0 -4.430392 -2.807548 -1.396246 38 1 0 -4.095884 -3.705657 -1.250156 39 6 0 -3.110230 1.583688 -3.165233 40 8 0 -2.289878 2.403848 -2.473736 41 8 0 -4.051960 1.965493 -3.816712 42 6 0 1.931443 -0.259098 -2.756377 43 6 0 2.608702 -1.136293 -0.583424 44 6 0 2.924517 -2.390305 -1.425828 45 6 0 1.859931 -2.680526 -2.535978 46 6 0 0.961624 -1.459595 -2.756841 47 1 0 2.830101 -0.554312 -3.321045 48 1 0 2.936301 -3.238936 -0.724197 49 1 0 2.426587 -2.869354 -3.456676 50 1 0 0.377428 -1.518829 -3.673978 51 1 0 1.764243 -1.334751 0.070860 52 8 0 2.283017 0.015618 -1.400643 53 8 0 3.745150 -0.773565 0.154748 54 8 0 4.176070 -2.249886 -2.080409 55 1 0 4.806699 -1.943451 -1.403847 56 8 0 1.003174 -3.782298 -2.238019 57 1 0 1.512989 -4.603171 -2.328532 58 6 0 1.408731 1.024542 -3.418352 59 8 0 2.068472 2.180569 -3.174309 60 8 0 0.433717 1.038024 -4.127897 61 6 0 3.490705 2.244554 -2.925018 62 1 0 4.008806 2.284661 -3.887705 63 1 0 3.654156 3.182485 -2.391800 64 1 0 3.847129 1.410511 -2.323128 65 6 0 4.921130 0.247328 1.951490 66 6 0 4.095039 2.453034 1.483547 67 6 0 2.724789 1.884717 1.096575 68 6 0 2.486098 0.583244 1.878017 69 6 0 3.597859 -0.427849 1.545150 70 1 0 4.895964 0.414777 3.039409 71 1 0 2.741135 1.660245 0.030834 72 1 0 2.592618 0.793069 2.951711 73 1 0 3.458346 -1.343391 2.131015 74 1 0 4.376388 3.291226 0.836565 75 8 0 5.110384 1.491721 1.279936 76 8 0 3.979178 2.869216 2.829214 77 1 0 4.770452 3.379360 3.067031 78 8 0 1.668355 2.824991 1.285201 79 1 0 1.790941 3.224347 2.164697 80 8 0 1.186860 0.050825 1.635231 81 1 0 0.548510 0.493909 2.228230 82 6 0 6.114855 -0.674644 1.683145 83 8 0 7.243132 0.001240 1.462321 84 8 0 6.026040 -1.881805 1.753692 85 6 0 8.426181 -0.807186 1.284498 86 1 0 8.314494 -1.454828 0.411557 87 1 0 9.239297 -0.097600 1.137425 88 1 0 8.601350 -1.423489 2.169302 89 6 0 -2.591271 3.810040 -2.644966 90 1 0 -1.816102 4.344660 -2.094345 91 1 0 -2.558187 4.074385 -3.703342 92 1 0 -3.581690 4.035202 -2.243378 93 19 0 -0.463136 1.518735 -0.326618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0746059 0.0387618 0.0335324 Leave Link 202 at Thu Oct 23 08:55:35 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9363.4081078872 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:55:35 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.84D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 797 800 818 819 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:55:38 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:55:38 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.008678 0.003813 0.008530 Rot= 0.999998 0.001985 0.000044 0.000323 Ang= 0.23 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82984298820 Leave Link 401 at Thu Oct 23 08:55:58 2014, MaxMem= 1048576000 cpu: 158.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01907425267 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01907425267 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.920 Goal= None Shift= 0.000 GapD= 0.920 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.83D-04 MaxDP=2.63D-02 OVMax= 2.46D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.83D-04 CP: 9.99D-01 E= -3496.05587190020 Delta-E= -0.036797647530 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05587190020 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-04 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: -0.370D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.368D-01 0.104D+01 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.61D-05 MaxDP=8.65D-03 DE=-3.68D-02 OVMax= 1.08D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.48D-05 CP: 9.99D-01 1.05D+00 E= -3496.05537001412 Delta-E= 0.000501886074 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05587190020 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 5.80D-04 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.476D-01 0.674D+00 0.374D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.130D-01 0.654D+00 0.359D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=6.57D-03 DE= 5.02D-04 OVMax= 8.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 9.99D-01 1.07D+00 4.32D-01 E= -3496.05652836035 Delta-E= -0.001158346226 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05652836035 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-05 BMatP= 5.80D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.224D-01 0.258D+00 0.201D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.224D-01 0.258D+00 0.201D+00 0.564D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=1.16D-03 DE=-1.16D-03 OVMax= 1.78D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.37D-06 CP: 9.99D-01 1.08D+00 4.73D-01 6.93D-01 E= -3496.05656392727 Delta-E= -0.000035566922 Rises=F Damp=F DIIS: error= 9.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05656392727 IErMin= 5 ErrMin= 9.52D-05 ErrMax= 9.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 5.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.676D-01 0.730D-01 0.353D+00 0.514D+00 Coeff: -0.727D-02 0.676D-01 0.730D-01 0.353D+00 0.514D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=5.16D-04 DE=-3.56D-05 OVMax= 6.71D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 9.99D-01 1.08D+00 4.75D-01 7.75D-01 7.04D-01 E= -3496.05657142037 Delta-E= -0.000007493098 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05657142037 IErMin= 6 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-03 0.920D-03 0.102D-01 0.974D-01 0.236D+00 0.656D+00 Coeff: -0.744D-03 0.920D-03 0.102D-01 0.974D-01 0.236D+00 0.656D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.08D-04 DE=-7.49D-06 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.98D-07 CP: 9.99D-01 1.08D+00 4.79D-01 7.91D-01 7.33D-01 CP: 7.20D-01 E= -3496.05657177138 Delta-E= -0.000000351014 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05657177138 IErMin= 7 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-08 BMatP= 4.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.634D-02-0.149D-02 0.190D-01 0.806D-01 0.369D+00 Coeff-Com: 0.539D+00 Coeff: 0.296D-03-0.634D-02-0.149D-02 0.190D-01 0.806D-01 0.369D+00 Coeff: 0.539D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=4.11D-05 DE=-3.51D-07 OVMax= 5.11D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 9.99D-01 1.08D+00 4.79D-01 7.93D-01 7.45D-01 CP: 7.76D-01 6.24D-01 E= -3496.05657183791 Delta-E= -0.000000066522 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05657183791 IErMin= 8 ErrMin= 2.63D-06 ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 9.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.416D-02-0.197D-02 0.189D-02 0.267D-01 0.166D+00 Coeff-Com: 0.338D+00 0.474D+00 Coeff: 0.264D-03-0.416D-02-0.197D-02 0.189D-02 0.267D-01 0.166D+00 Coeff: 0.338D+00 0.474D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.80D-05 DE=-6.65D-08 OVMax= 1.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.99D-01 1.08D+00 4.79D-01 7.93D-01 7.48D-01 CP: 7.88D-01 6.81D-01 6.85D-01 E= -3496.05657184801 Delta-E= -0.000000010103 Rises=F Damp=F DIIS: error= 9.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05657184801 IErMin= 9 ErrMin= 9.14D-07 ErrMax= 9.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.136D-02-0.922D-03-0.247D-02 0.142D-02 0.339D-01 Coeff-Com: 0.109D+00 0.286D+00 0.574D+00 Coeff: 0.104D-03-0.136D-02-0.922D-03-0.247D-02 0.142D-02 0.339D-01 Coeff: 0.109D+00 0.286D+00 0.574D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=5.90D-06 DE=-1.01D-08 OVMax= 7.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 9.99D-01 1.08D+00 4.79D-01 7.93D-01 7.49D-01 CP: 7.91D-01 6.99D-01 7.60D-01 7.49D-01 E= -3496.05657184905 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05657184905 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.110D-03-0.197D-03-0.151D-02-0.299D-02-0.534D-02 Coeff-Com: 0.102D-01 0.839D-01 0.302D+00 0.614D+00 Coeff: 0.165D-04-0.110D-03-0.197D-03-0.151D-02-0.299D-02-0.534D-02 Coeff: 0.102D-01 0.839D-01 0.302D+00 0.614D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.34D-06 DE=-1.04D-09 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 9.99D-01 1.08D+00 4.80D-01 7.94D-01 7.49D-01 CP: 7.92D-01 7.05D-01 7.78D-01 7.97D-01 7.61D-01 E= -3496.05657184964 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05657184964 IErMin=11 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-05 0.114D-03 0.587D-05-0.535D-03-0.186D-02-0.714D-02 Coeff-Com: -0.805D-02 0.100D-01 0.955D-01 0.348D+00 0.564D+00 Coeff: -0.380D-05 0.114D-03 0.587D-05-0.535D-03-0.186D-02-0.714D-02 Coeff: -0.805D-02 0.100D-01 0.955D-01 0.348D+00 0.564D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=7.69D-09 MaxDP=7.53D-07 DE=-5.98D-10 OVMax= 1.80D-06 SCF Done: E(RB3LYP) = -3496.05657185 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0075 KE= 3.469963746039D+03 PE=-2.689820816025D+04 EE= 1.056877973448D+04 Leave Link 502 at Thu Oct 23 09:01:40 2014, MaxMem= 1048576000 cpu: 2728.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:01:41 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:01:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:03:15 2014, MaxMem= 1048576000 cpu: 747.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.26599556D-01-3.13198946D-01 2.39175492D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710989 -0.001562473 0.000506061 2 6 -0.002064583 -0.000425217 -0.000368940 3 6 0.000459510 -0.000983215 0.000727415 4 6 0.000088623 -0.001839189 0.000149018 5 6 0.001994280 0.001825169 -0.000547411 6 1 -0.000215937 0.000272966 -0.000473819 7 1 0.000011574 -0.000213099 0.000426250 8 1 0.000830290 0.000652856 0.002041211 9 1 0.000637012 0.000665975 0.000376809 10 8 0.000682216 -0.001118300 -0.000841559 11 8 0.000273394 0.001174090 -0.001157059 12 8 0.000036682 0.000077112 0.000423690 13 1 -0.000401895 0.000378967 -0.000222676 14 8 -0.000817339 0.001844136 -0.000613785 15 1 0.000076321 -0.000226153 0.000119246 16 6 0.002513301 -0.002664380 -0.003460420 17 8 -0.000259509 0.002393415 0.002149887 18 8 0.000736822 0.002105918 -0.000902809 19 6 -0.001664495 -0.001993293 -0.001164552 20 1 -0.000539646 0.000264867 -0.000436661 21 1 -0.000414340 0.000258014 0.000027112 22 1 0.000220853 0.000057687 -0.000228389 23 6 -0.001327626 0.001244631 0.000786861 24 6 -0.000364005 0.000396012 0.001198831 25 6 0.001455157 0.000301973 0.000976364 26 6 -0.001942220 0.000426757 -0.000948237 27 6 0.000943358 0.001400916 -0.001002645 28 1 0.000154204 -0.000820818 -0.000220974 29 1 -0.000889888 0.001074249 -0.000202174 30 1 0.000828505 -0.001098362 0.000152493 31 1 0.000104455 0.000064922 0.000423926 32 1 0.000037248 -0.000565056 0.000126279 33 8 0.000411351 0.000905183 -0.000838963 34 8 0.000821027 0.001000637 -0.000522615 35 8 0.000832648 -0.001214264 0.000011990 36 1 -0.000741407 0.001381378 0.000253238 37 8 0.002747821 0.000965878 0.002472109 38 1 -0.001834824 -0.001989780 -0.002332318 39 6 -0.001484329 -0.001776369 0.001222088 40 8 0.000500790 0.000119228 0.000268138 41 8 0.000029913 -0.000954024 -0.000704468 42 6 -0.001264879 -0.000290613 0.001337007 43 6 -0.000687265 0.000616308 -0.001065929 44 6 0.000689387 -0.000530712 0.000224301 45 6 0.000402241 0.000418344 0.000191452 46 6 0.000507657 0.000430246 0.000467052 47 1 0.000030938 -0.000574293 -0.000011822 48 1 0.000174691 -0.000317833 -0.000270796 49 1 0.000163247 -0.000411280 -0.000057349 50 1 -0.000149901 -0.000047594 -0.000110837 51 1 -0.000086458 0.000340681 -0.000215578 52 8 0.001003474 0.000903803 -0.000425571 53 8 -0.000232079 0.000449053 0.000318905 54 8 -0.000617246 0.000552309 0.000324085 55 1 -0.000379467 -0.000263490 -0.000049742 56 8 0.000387525 -0.001177330 -0.000491394 57 1 0.000172803 -0.000122368 -0.000032779 58 6 0.000517576 -0.000174960 -0.000393436 59 8 -0.000134870 0.000622412 0.002578145 60 8 -0.000736123 -0.001133502 -0.001201014 61 6 -0.001007180 0.000274805 -0.001149999 62 1 0.000500605 -0.000367054 0.000164856 63 1 0.000092406 -0.000155544 -0.000173786 64 1 -0.000135602 -0.000843500 0.000805515 65 6 0.000372131 -0.001043520 -0.000892416 66 6 0.000026529 -0.000691972 0.000002965 67 6 0.000337844 0.000385628 -0.000230129 68 6 -0.000956737 -0.000022386 0.000180732 69 6 0.000495182 0.000486822 -0.000989949 70 1 0.000013786 -0.000340935 -0.000243131 71 1 -0.000380407 0.000007359 0.000189156 72 1 -0.000781667 0.000058880 -0.000296094 73 1 -0.000024625 0.000140805 0.000172060 74 1 -0.000081211 -0.000075082 -0.000034057 75 8 0.000680271 0.000582913 -0.000171145 76 8 0.000033218 0.000408440 0.000254749 77 1 -0.000067781 -0.000057426 0.000053085 78 8 0.000270855 0.000261834 0.000052102 79 1 0.000025609 -0.000005218 -0.000008797 80 8 -0.001148968 0.000768930 -0.000481997 81 1 -0.000107245 -0.000951600 0.001083989 82 6 -0.000255203 0.000080462 0.002477392 83 8 -0.000023288 0.000337325 -0.000710947 84 8 -0.000016160 -0.000164515 -0.000889704 85 6 -0.000067525 -0.000114235 -0.000121496 86 1 0.000060022 0.000048939 0.000023831 87 1 0.000068673 -0.000001029 -0.000033615 88 1 -0.000032822 0.000058535 0.000032059 89 6 0.000714385 0.001079028 0.000160933 90 1 -0.000160823 0.000012239 -0.000060962 91 1 -0.000033440 -0.000039339 0.000198425 92 1 -0.000053289 0.000101443 -0.000102650 93 19 0.000126883 -0.001319152 0.001975775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003460420 RMS 0.000868951 Leave Link 716 at Thu Oct 23 09:03:15 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015657463 RMS 0.001809166 Search for a local minimum. Step number 36 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18092D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 DE= -2.56D-03 DEPred=-3.08D-03 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.2177D+00 1.3457D+00 Trust test= 8.29D-01 RLast= 4.49D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 ITU= 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00276 0.00290 0.00327 0.00331 Eigenvalues --- 0.00421 0.00543 0.00556 0.00685 0.00806 Eigenvalues --- 0.00971 0.01045 0.01128 0.01255 0.01291 Eigenvalues --- 0.01345 0.01377 0.01486 0.01500 0.01508 Eigenvalues --- 0.01518 0.01525 0.01547 0.01551 0.01575 Eigenvalues --- 0.01602 0.01633 0.01653 0.01668 0.01710 Eigenvalues --- 0.01727 0.01797 0.01932 0.02030 0.02092 Eigenvalues --- 0.02168 0.02233 0.02310 0.02383 0.02764 Eigenvalues --- 0.02924 0.03082 0.03161 0.03331 0.03425 Eigenvalues --- 0.03508 0.03582 0.03799 0.03855 0.04264 Eigenvalues --- 0.04322 0.04445 0.04475 0.04547 0.04638 Eigenvalues --- 0.04690 0.04771 0.04798 0.04880 0.04920 Eigenvalues --- 0.04996 0.05002 0.05108 0.05286 0.05304 Eigenvalues --- 0.05435 0.05485 0.05555 0.05589 0.05680 Eigenvalues --- 0.05710 0.05857 0.05975 0.06044 0.06330 Eigenvalues --- 0.06455 0.06502 0.06566 0.06685 0.06734 Eigenvalues --- 0.06794 0.06903 0.07042 0.07073 0.07188 Eigenvalues --- 0.07256 0.07380 0.07506 0.07926 0.07957 Eigenvalues --- 0.08041 0.08090 0.08403 0.08760 0.08842 Eigenvalues --- 0.09085 0.09561 0.10043 0.10144 0.10197 Eigenvalues --- 0.10239 0.10331 0.10363 0.10522 0.10772 Eigenvalues --- 0.10780 0.10842 0.10876 0.11011 0.11417 Eigenvalues --- 0.11744 0.12072 0.12418 0.13508 0.13982 Eigenvalues --- 0.14590 0.14928 0.15032 0.15591 0.15749 Eigenvalues --- 0.15816 0.15889 0.15907 0.15940 0.15976 Eigenvalues --- 0.15992 0.15997 0.15999 0.16001 0.16001 Eigenvalues --- 0.16002 0.16007 0.16009 0.16019 0.16029 Eigenvalues --- 0.16037 0.16049 0.16077 0.16331 0.16438 Eigenvalues --- 0.16765 0.16935 0.17167 0.17666 0.17723 Eigenvalues --- 0.18451 0.18949 0.19090 0.19322 0.19585 Eigenvalues --- 0.19722 0.19975 0.20210 0.20297 0.20728 Eigenvalues --- 0.21299 0.21969 0.23124 0.23407 0.23663 Eigenvalues --- 0.24004 0.24115 0.24709 0.24766 0.24848 Eigenvalues --- 0.24903 0.24987 0.24994 0.25040 0.25182 Eigenvalues --- 0.25341 0.25670 0.25736 0.26006 0.26238 Eigenvalues --- 0.26300 0.26419 0.26676 0.26727 0.27133 Eigenvalues --- 0.27285 0.27397 0.28034 0.28655 0.28904 Eigenvalues --- 0.29512 0.30196 0.31023 0.31052 0.31156 Eigenvalues --- 0.31457 0.31474 0.31510 0.31553 0.31575 Eigenvalues --- 0.31607 0.31681 0.31714 0.31715 0.31815 Eigenvalues --- 0.31833 0.31959 0.31999 0.32033 0.32083 Eigenvalues --- 0.32121 0.32784 0.33148 0.33387 0.33574 Eigenvalues --- 0.33685 0.33951 0.34027 0.34152 0.34178 Eigenvalues --- 0.34224 0.34240 0.34308 0.34375 0.34380 Eigenvalues --- 0.34461 0.35168 0.36367 0.38639 0.39520 Eigenvalues --- 0.39667 0.40430 0.40529 0.40985 0.41291 Eigenvalues --- 0.41743 0.42192 0.42518 0.43303 0.43355 Eigenvalues --- 0.43459 0.43699 0.43982 0.44164 0.44337 Eigenvalues --- 0.44516 0.44836 0.44952 0.45189 0.45391 Eigenvalues --- 0.45560 0.45828 0.46422 0.47695 0.49078 Eigenvalues --- 0.51253 0.52187 0.52878 0.54309 0.55545 Eigenvalues --- 0.56541 0.56826 0.57475 0.57559 0.57643 Eigenvalues --- 0.57831 0.58010 0.58223 0.59038 0.66904 Eigenvalues --- 0.86800 0.97351 0.97859 0.98541 1.01148 Eigenvalues --- 1.23772 1.50038 8.80369 RFO step: Lambda=-5.34858566D-03 EMin= 7.62897372D-04 Quartic linear search produced a step of 0.01735. Iteration 1 RMS(Cart)= 0.09347346 RMS(Int)= 0.00295130 Iteration 2 RMS(Cart)= 0.00526279 RMS(Int)= 0.00013821 Iteration 3 RMS(Cart)= 0.00004360 RMS(Int)= 0.00013223 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013223 ITry= 1 IFail=0 DXMaxC= 4.53D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54159 -0.00113 -0.00003 -0.00645 -0.00647 2.53512 R2 2.59486 -0.00359 0.00014 0.00567 0.00583 2.60069 R3 2.84530 -0.00127 -0.00006 -0.00738 -0.00744 2.83786 R4 2.88238 -0.00012 0.00012 0.00994 0.01005 2.89243 R5 2.06335 -0.00059 0.00004 -0.00059 -0.00055 2.06281 R6 2.72834 -0.00214 0.00012 0.00725 0.00737 2.73571 R7 2.64092 -0.00235 0.00002 0.00464 0.00467 2.64558 R8 2.91839 0.00091 0.00009 0.00547 0.00553 2.92391 R9 2.07259 0.00031 0.00003 0.00191 0.00193 2.07452 R10 2.67076 0.00047 0.00000 0.00227 0.00227 2.67303 R11 2.84584 0.00254 -0.00005 0.00014 0.00009 2.84593 R12 2.07633 0.00002 0.00007 0.00244 0.00251 2.07884 R13 2.70501 -0.00149 -0.00007 -0.00550 -0.00557 2.69944 R14 2.03805 0.00184 0.00007 0.00704 0.00711 2.04516 R15 2.71309 -0.00253 0.00020 0.00996 0.01017 2.72325 R16 1.83368 -0.00021 0.00001 0.00020 0.00021 1.83389 R17 1.83621 -0.00007 -0.00002 -0.00038 -0.00040 1.83581 R18 2.51163 -0.00051 0.00009 0.00636 0.00645 2.51807 R19 2.31719 0.00201 0.00007 0.00297 0.00303 2.32022 R20 2.71708 0.00100 0.00008 0.00534 0.00542 2.72250 R21 2.06507 0.00034 -0.00005 -0.00149 -0.00154 2.06352 R22 2.06443 -0.00005 0.00000 -0.00069 -0.00069 2.06374 R23 2.05981 -0.00003 0.00002 0.00084 0.00086 2.06066 R24 2.91341 -0.00405 -0.00012 -0.01053 -0.01067 2.90274 R25 2.07222 0.00050 0.00006 0.00466 0.00472 2.07694 R26 2.68069 0.00030 0.00002 0.00282 0.00288 2.68357 R27 2.89442 -0.00139 -0.00004 -0.00866 -0.00870 2.88573 R28 2.90935 -0.00131 0.00012 0.00099 0.00110 2.91044 R29 2.07566 0.00001 0.00002 0.00070 0.00072 2.07639 R30 2.67972 0.00216 -0.00001 0.00188 0.00192 2.68164 R31 2.63381 -0.00109 0.00010 0.00709 0.00719 2.64100 R32 2.94140 0.00003 0.00007 0.00293 0.00299 2.94439 R33 2.08496 -0.00096 -0.00001 -0.00352 -0.00353 2.08143 R34 2.66924 -0.00026 0.00000 0.00035 0.00034 2.66958 R35 2.90912 0.00127 -0.00001 0.00096 0.00094 2.91005 R36 2.07959 -0.00007 0.00005 0.00192 0.00197 2.08156 R37 2.68660 0.00001 -0.00009 -0.00299 -0.00308 2.68352 R38 2.07013 -0.00024 0.00002 -0.00050 -0.00048 2.06965 R39 2.72469 -0.00292 0.00007 0.00174 0.00181 2.72650 R40 1.85335 -0.00124 0.00000 -0.00135 -0.00135 1.85200 R41 1.83200 0.00086 0.00003 0.00305 0.00308 1.83508 R42 2.55204 0.00161 0.00001 0.00336 0.00337 2.55542 R43 2.28106 0.00005 0.00000 0.00080 0.00080 2.28186 R44 2.73686 0.00100 0.00003 0.00203 0.00206 2.73892 R45 2.91639 -0.00379 -0.00002 -0.00546 -0.00548 2.91092 R46 2.08178 0.00019 0.00004 0.00225 0.00229 2.08407 R47 2.69714 -0.00217 -0.00002 -0.00441 -0.00443 2.69271 R48 2.90254 -0.00345 0.00000 -0.00563 -0.00563 2.89691 R49 2.91651 0.00107 0.00000 -0.00047 -0.00047 2.91604 R50 2.05328 -0.00012 0.00009 0.00346 0.00355 2.05682 R51 2.73900 -0.00201 0.00002 -0.00253 -0.00251 2.73649 R52 2.65100 -0.00143 0.00005 0.00094 0.00099 2.65198 R53 2.95789 0.00003 0.00002 -0.00268 -0.00266 2.95524 R54 2.08093 0.00007 0.00002 0.00124 0.00126 2.08219 R55 2.68220 -0.00098 -0.00002 -0.00413 -0.00416 2.67804 R56 2.89468 0.00102 0.00000 0.00616 0.00616 2.90084 R57 2.07392 0.00020 0.00003 0.00160 0.00163 2.07554 R58 2.69689 0.00056 -0.00002 0.00205 0.00203 2.69893 R59 2.05792 0.00018 0.00002 0.00106 0.00107 2.05900 R60 2.72175 -0.00035 0.00000 -0.00197 -0.00197 2.71979 R61 1.84123 -0.00036 -0.00003 -0.00160 -0.00163 1.83960 R62 1.83404 0.00020 -0.00002 0.00001 -0.00001 1.83404 R63 2.55722 -0.00033 0.00006 0.00624 0.00629 2.56352 R64 2.27889 0.00129 0.00005 0.00310 0.00315 2.28204 R65 6.89347 0.00143 0.00022 0.04182 0.04204 6.93551 R66 2.73128 -0.00065 0.00001 -0.00084 -0.00083 2.73045 R67 2.06733 0.00008 0.00001 0.00081 0.00082 2.06816 R68 2.06210 -0.00020 0.00000 -0.00025 -0.00025 2.06185 R69 2.05706 0.00105 -0.00002 0.00103 0.00100 2.05806 R70 2.91044 -0.00017 0.00005 0.00221 0.00227 2.91271 R71 2.08062 -0.00029 0.00001 -0.00070 -0.00070 2.07992 R72 2.69597 0.00023 -0.00001 -0.00081 -0.00082 2.69515 R73 2.89506 -0.00049 0.00003 -0.00034 -0.00031 2.89475 R74 2.89709 0.00031 0.00003 0.00177 0.00180 2.89889 R75 2.07036 -0.00006 0.00003 0.00098 0.00101 2.07137 R76 2.67014 0.00036 0.00000 0.00149 0.00150 2.67164 R77 2.67077 0.00040 -0.00004 -0.00157 -0.00161 2.66916 R78 2.90395 0.00054 0.00005 0.00205 0.00210 2.90605 R79 2.05838 -0.00019 0.00000 -0.00110 -0.00110 2.05728 R80 2.69625 -0.00005 0.00003 0.00272 0.00275 2.69900 R81 2.90866 0.00186 -0.00002 0.00076 0.00074 2.90939 R82 2.07715 -0.00035 0.00001 -0.00076 -0.00075 2.07640 R83 2.69274 0.00111 0.00002 -0.00007 -0.00004 2.69269 R84 2.07088 -0.00002 0.00001 -0.00006 -0.00006 2.07082 R85 1.83500 -0.00007 -0.00002 -0.00059 -0.00061 1.83439 R86 1.83996 -0.00001 -0.00001 -0.00025 -0.00025 1.83971 R87 1.84716 0.00030 -0.00005 -0.00287 -0.00292 1.84425 R88 2.52021 0.00030 0.00000 0.00117 0.00118 2.52139 R89 2.29125 0.00011 0.00002 0.00093 0.00095 2.29220 R90 2.72853 0.00004 0.00002 -0.00043 -0.00041 2.72812 R91 2.06486 -0.00005 0.00000 -0.00002 -0.00002 2.06484 R92 2.05824 0.00005 0.00000 0.00032 0.00032 2.05856 R93 2.06438 -0.00001 0.00000 0.00000 0.00000 2.06438 R94 2.06135 -0.00014 -0.00001 -0.00099 -0.00101 2.06035 R95 2.06243 -0.00020 -0.00002 -0.00136 -0.00138 2.06105 R96 2.06396 0.00003 0.00001 0.00034 0.00035 2.06431 A1 2.13448 0.00084 0.00002 0.00449 0.00441 2.13889 A2 2.27211 -0.00148 -0.00006 -0.02077 -0.02090 2.25121 A3 1.87533 0.00064 0.00003 0.01517 0.01511 1.89044 A4 1.92273 -0.00004 0.00009 0.01320 0.01331 1.93604 A5 1.90180 0.00140 -0.00010 0.00054 0.00033 1.90213 A6 1.98839 0.00590 -0.00012 0.00068 0.00055 1.98894 A7 1.92116 -0.00046 -0.00006 -0.01777 -0.01777 1.90339 A8 1.97918 -0.00044 -0.00003 0.00001 -0.00012 1.97906 A9 1.74127 -0.00699 0.00021 0.00060 0.00084 1.74211 A10 1.87906 -0.00085 0.00007 0.01033 0.01031 1.88938 A11 1.89973 0.00037 0.00001 0.00218 0.00220 1.90193 A12 1.95670 0.00069 -0.00009 -0.00140 -0.00146 1.95524 A13 1.89749 0.00141 -0.00002 0.00184 0.00178 1.89926 A14 1.92942 -0.00110 -0.00003 -0.00897 -0.00896 1.92046 A15 1.90040 -0.00047 0.00006 -0.00363 -0.00359 1.89680 A16 1.94391 -0.00118 0.00001 0.00233 0.00231 1.94622 A17 1.87287 0.00021 -0.00003 0.00218 0.00216 1.87504 A18 1.95126 0.00038 -0.00001 -0.00192 -0.00195 1.94931 A19 1.90102 0.00011 0.00001 -0.00212 -0.00207 1.89895 A20 1.84966 0.00094 0.00002 0.00567 0.00568 1.85534 A21 1.94560 -0.00049 0.00000 -0.00629 -0.00629 1.93930 A22 2.12422 -0.00008 0.00000 0.00169 0.00165 2.12587 A23 2.12416 -0.00127 0.00001 -0.00724 -0.00721 2.11695 A24 2.03468 0.00135 -0.00001 0.00557 0.00558 2.04026 A25 2.04292 0.00026 0.00011 0.00257 0.00268 2.04560 A26 2.21263 0.01566 0.00038 0.00980 0.01018 2.22281 A27 1.88678 0.00095 -0.00005 0.00843 0.00838 1.89516 A28 1.88472 0.00046 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0.00009 -0.00764 -0.00755 2.29454 D165 0.83752 0.00027 0.00018 0.01191 0.01209 0.84961 D166 3.00195 0.00002 0.00014 0.00266 0.00280 3.00475 D167 -1.21882 -0.00001 0.00012 0.00133 0.00146 -1.21736 D168 -1.25615 0.00527 -0.00008 0.00417 0.00406 -1.25209 D169 0.75292 -0.00130 -0.00010 0.00203 0.00192 0.75484 D170 2.89114 0.00075 -0.00009 -0.00276 -0.00286 2.88828 D171 3.00274 0.00453 -0.00020 0.00456 0.00435 3.00710 D172 -1.27137 -0.00203 -0.00021 0.00242 0.00221 -1.26916 D173 0.86685 0.00001 -0.00021 -0.00237 -0.00257 0.86428 D174 0.91745 0.00444 -0.00018 0.00716 0.00699 0.92444 D175 2.92651 -0.00212 -0.00019 0.00502 0.00485 2.93137 D176 -1.21845 -0.00008 -0.00019 0.00024 0.00007 -1.21838 D177 -1.26322 -0.00059 -0.00009 0.00285 0.00273 -1.26048 D178 2.87968 0.00054 -0.00011 -0.00471 -0.00483 2.87485 D179 0.81729 0.00005 -0.00005 -0.00477 -0.00479 0.81250 D180 -2.89859 -0.00029 0.00009 -0.00040 -0.00031 -2.89890 D181 -0.85251 0.00047 0.00002 0.00574 0.00575 -0.84675 D182 1.32847 0.00034 0.00003 0.00184 0.00187 1.33034 D183 0.54675 0.00201 0.00047 0.00007 0.00055 0.54730 D184 -2.60838 0.00035 0.00036 -0.00404 -0.00370 -2.61208 D185 2.01983 -0.00425 0.00023 -0.01798 -0.01773 2.00209 D186 1.48270 -0.00070 0.00011 0.00517 0.00527 1.48797 D187 -2.76095 -0.00015 0.00007 0.00710 0.00718 -2.75377 D188 -0.66891 -0.00057 0.00020 0.00875 0.00896 -0.65995 D189 -3.02160 0.00084 -0.00025 0.00295 0.00270 -3.01889 D190 1.09997 -0.00041 -0.00020 0.00109 0.00089 1.10086 D191 -0.96973 0.00007 -0.00021 0.00268 0.00247 -0.96726 D192 1.15610 0.00093 -0.00020 0.00501 0.00482 1.16092 D193 -1.00552 -0.00032 -0.00015 0.00315 0.00300 -1.00252 D194 -3.07523 0.00016 -0.00015 0.00474 0.00459 -3.07064 D195 -0.99225 0.00081 -0.00018 0.00240 0.00222 -0.99002 D196 3.12932 -0.00044 -0.00013 0.00054 0.00041 3.12973 D197 1.05961 0.00004 -0.00013 0.00213 0.00200 1.06161 D198 1.01613 -0.00007 0.00006 -0.00430 -0.00423 1.01190 D199 -1.07221 0.00011 0.00009 -0.00172 -0.00163 -1.07384 D200 -3.10647 0.00025 0.00012 0.00265 0.00277 -3.10370 D201 2.66945 -0.00040 -0.00094 -0.06748 -0.06844 2.60101 D202 -0.54621 0.00048 0.00005 0.03262 0.03269 -0.51352 D203 -1.56814 -0.00047 -0.00087 -0.06806 -0.06895 -1.63709 D204 1.49938 0.00042 0.00012 0.03204 0.03217 1.53156 D205 0.50090 -0.00055 -0.00094 -0.07166 -0.07262 0.42828 D206 -2.71476 0.00033 0.00005 0.02844 0.02851 -2.68626 D207 2.98361 0.00003 -0.00002 -0.00262 -0.00264 2.98097 D208 0.91947 0.00006 -0.00004 -0.00290 -0.00294 0.91654 D209 -1.11849 0.00017 -0.00003 -0.00032 -0.00035 -1.11883 D210 0.96190 0.00015 -0.00006 -0.00169 -0.00175 0.96015 D211 -1.10224 0.00018 -0.00007 -0.00196 -0.00204 -1.10428 D212 -3.14020 0.00030 -0.00006 0.00061 0.00055 -3.13965 D213 -1.19088 -0.00014 0.00002 -0.00158 -0.00156 -1.19244 D214 3.02816 -0.00011 0.00001 -0.00186 -0.00185 3.02631 D215 0.99020 0.00001 0.00002 0.00072 0.00074 0.99094 D216 -0.97291 0.00006 0.00004 0.00199 0.00204 -0.97088 D217 -3.06742 0.00015 -0.00005 0.00025 0.00020 -3.06722 D218 1.10420 0.00024 -0.00001 0.00297 0.00296 1.10716 D219 -2.96600 0.00026 -0.00006 0.00031 0.00025 -2.96575 D220 -0.85312 -0.00003 0.00003 0.00247 0.00250 -0.85062 D221 1.19371 -0.00030 -0.00003 -0.00221 -0.00224 1.19148 D222 -1.03402 0.00058 -0.00004 0.00511 0.00507 -1.02895 D223 0.96843 0.00017 0.00005 0.00910 0.00915 0.97758 D224 3.06961 -0.00012 0.00020 0.01394 0.01415 3.08376 D225 1.01989 0.00062 -0.00003 0.00732 0.00728 1.02717 D226 3.02233 0.00022 0.00005 0.01131 0.01136 3.03370 D227 -1.15967 -0.00008 0.00021 0.01615 0.01636 -1.14331 D228 3.06289 0.00066 0.00006 0.00800 0.00806 3.07095 D229 -1.21785 0.00025 0.00014 0.01200 0.01214 -1.20571 D230 0.88334 -0.00005 0.00030 0.01684 0.01713 0.90047 D231 -0.81236 -0.00006 0.00002 -0.00545 -0.00543 -0.81779 D232 1.33836 0.00006 -0.00002 -0.00484 -0.00487 1.33349 D233 -2.87119 0.00003 0.00005 -0.00455 -0.00450 -2.87570 D234 -1.00921 -0.00031 0.00011 -0.01044 -0.01033 -1.01953 D235 1.03486 -0.00014 0.00011 -0.00476 -0.00465 1.03020 D236 3.09988 -0.00032 0.00011 -0.00728 -0.00717 3.09271 D237 -3.04719 -0.00012 0.00011 -0.00979 -0.00968 -3.05686 D238 -1.00312 0.00005 0.00012 -0.00412 -0.00400 -1.00713 D239 1.06190 -0.00013 0.00011 -0.00663 -0.00652 1.05538 D240 1.16731 0.00033 -0.00002 -0.01229 -0.01231 1.15500 D241 -3.07182 0.00050 -0.00002 -0.00662 -0.00663 -3.07845 D242 -1.00679 0.00032 -0.00002 -0.00914 -0.00915 -1.01595 D243 -1.46381 -0.00088 -0.00021 -0.00922 -0.00943 -1.47325 D244 2.66506 -0.00086 -0.00005 -0.00498 -0.00503 2.66004 D245 0.63359 -0.00072 -0.00016 -0.00791 -0.00805 0.62554 D246 3.07707 0.00050 0.00056 0.05409 0.05455 3.13162 D247 0.01222 -0.00044 -0.00047 -0.04980 -0.05017 -0.03795 D248 1.07423 0.00000 0.00001 0.00051 0.00052 1.07475 D249 -3.12290 0.00000 -0.00001 -0.00016 -0.00017 -3.12307 D250 -1.03294 -0.00003 -0.00003 -0.00127 -0.00130 -1.03423 Item Value Threshold Converged? Maximum Force 0.015657 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.453112 0.001800 NO RMS Displacement 0.094306 0.001200 NO Predicted change in Energy=-3.483993D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:03:15 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312739 0.058086 2.482702 2 6 0 -4.154566 -0.432475 0.277686 3 6 0 -5.512299 0.114260 0.725351 4 6 0 -5.754355 -0.327882 2.188211 5 6 0 -4.519706 -0.146684 3.031328 6 1 0 -6.297482 -0.316696 0.090599 7 1 0 -6.557410 0.304407 2.595000 8 1 0 -4.646929 -0.204117 4.104543 9 1 0 -4.127810 -1.520983 0.355170 10 8 0 -3.120053 0.127042 1.121775 11 8 0 -3.731429 0.046657 -0.967842 12 8 0 -5.574525 1.524084 0.628623 13 1 0 -4.675210 1.865245 0.499692 14 8 0 -6.097180 -1.712115 2.271448 15 1 0 -7.025153 -1.811407 2.001710 16 6 0 -2.003896 0.347205 3.159859 17 8 0 -1.755135 -0.013732 4.418198 18 8 0 -1.120508 0.935202 2.542283 19 6 0 -2.622727 -0.808327 5.249748 20 1 0 -3.347653 -0.166608 5.754799 21 1 0 -3.131073 -1.581882 4.670225 22 1 0 -1.969203 -1.265686 5.993269 23 6 0 -2.739290 0.074705 -3.059905 24 6 0 -1.266833 -1.257793 -1.631199 25 6 0 -2.061480 -2.496512 -2.085229 26 6 0 -3.557031 -2.127065 -2.318721 27 6 0 -3.841833 -0.615594 -2.242971 28 1 0 -2.709198 -0.338788 -4.077779 29 1 0 -1.997588 -3.210127 -1.248656 30 1 0 -3.768837 -2.400326 -3.364568 31 1 0 -4.826254 -0.409738 -2.676595 32 1 0 -1.568787 -1.064128 -0.592629 33 8 0 -1.482303 -0.099768 -2.422585 34 8 0 0.116761 -1.432836 -1.540713 35 8 0 -1.552278 -3.070166 -3.271527 36 1 0 -0.707421 -3.507773 -3.036602 37 8 0 -4.465319 -2.780576 -1.444362 38 1 0 -4.258209 -3.729291 -1.437719 39 6 0 -3.063137 1.559449 -3.210139 40 8 0 -2.276318 2.382519 -2.480688 41 8 0 -3.972633 1.925406 -3.915103 42 6 0 1.907823 -0.295639 -2.720139 43 6 0 2.606516 -1.161519 -0.550724 44 6 0 2.944791 -2.411122 -1.390501 45 6 0 1.878556 -2.717799 -2.492635 46 6 0 0.958333 -1.508559 -2.710196 47 1 0 2.809031 -0.572645 -3.292287 48 1 0 2.981766 -3.263570 -0.693343 49 1 0 2.441278 -2.896087 -3.418858 50 1 0 0.373380 -1.581003 -3.626577 51 1 0 1.766287 -1.372667 0.108137 52 8 0 2.263717 -0.016897 -1.368828 53 8 0 3.742074 -0.774799 0.177562 54 8 0 4.184641 -2.243779 -2.056164 55 1 0 4.814714 -1.930189 -1.383614 56 8 0 1.056262 -3.845633 -2.189972 57 1 0 1.589245 -4.650585 -2.289539 58 6 0 1.357039 0.979417 -3.368902 59 8 0 1.985470 2.151327 -3.100685 60 8 0 0.384393 0.969817 -4.084568 61 6 0 3.402639 2.249344 -2.836590 62 1 0 3.934593 2.323447 -3.790158 63 1 0 3.539321 3.178625 -2.281419 64 1 0 3.776290 1.410693 -2.250806 65 6 0 4.916275 0.266722 1.967556 66 6 0 4.028478 2.454079 1.527330 67 6 0 2.667656 1.855554 1.148961 68 6 0 2.467897 0.539843 1.919592 69 6 0 3.604437 -0.438139 1.570098 70 1 0 4.897015 0.424462 3.056672 71 1 0 2.675940 1.641692 0.081540 72 1 0 2.571540 0.745577 2.993953 73 1 0 3.495517 -1.359135 2.153839 74 1 0 4.285193 3.304236 0.884829 75 8 0 5.067772 1.521407 1.306576 76 8 0 3.916422 2.855735 2.876834 77 1 0 4.696785 3.383056 3.111906 78 8 0 1.594486 2.774531 1.357986 79 1 0 1.714980 3.166255 2.241048 80 8 0 1.187321 -0.034248 1.672784 81 1 0 0.529677 0.370214 2.269746 82 6 0 6.134420 -0.617438 1.683117 83 8 0 7.220893 0.093307 1.375425 84 8 0 6.077461 -1.828717 1.712860 85 6 0 8.412584 -0.676146 1.107157 86 1 0 8.257074 -1.329734 0.245441 87 1 0 9.187059 0.060716 0.897648 88 1 0 8.676321 -1.282812 1.976520 89 6 0 -2.534357 3.793761 -2.686841 90 1 0 -1.785475 4.315983 -2.090865 91 1 0 -2.423917 4.044579 -3.742506 92 1 0 -3.544656 4.041850 -2.353597 93 19 0 -0.484030 1.415389 -0.224043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756438 0.0391641 0.0338937 Leave Link 202 at Thu Oct 23 09:03:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9402.1880914441 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:03:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.81D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 802 805 817 819 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:03:18 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:03:19 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.006472 -0.017164 0.013119 Rot= 1.000000 0.000391 0.000044 -0.000193 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83045027830 Leave Link 401 at Thu Oct 23 09:03:39 2014, MaxMem= 1048576000 cpu: 162.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01443437656 DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01443437656 IErMin= 1 ErrMin= 2.69D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.32D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.09D-04 MaxDP=2.71D-02 OVMax= 2.22D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 1.00D+00 E= -3496.05665085855 Delta-E= -0.042216481992 Rises=F Damp=F DIIS: error= 5.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05665085855 IErMin= 2 ErrMin= 5.99D-04 ErrMax= 5.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-04 BMatP= 2.32D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.99D-03 Coeff-Com: -0.268D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.266D-01 0.103D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=1.36D-02 DE=-4.22D-02 OVMax= 1.59D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.51D-05 CP: 1.00D+00 1.05D+00 E= -3496.05525751011 Delta-E= 0.001393348446 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05665085855 IErMin= 2 ErrMin= 5.99D-04 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-03 BMatP= 8.41D-04 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 Coeff-Com: -0.501D-01 0.706D+00 0.344D+00 Coeff-En: 0.000D+00 0.711D+00 0.289D+00 Coeff: -0.107D-01 0.710D+00 0.301D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=9.80D-03 DE= 1.39D-03 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 1.08D+00 4.45D-01 E= -3496.05758529826 Delta-E= -0.002327788152 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05758529826 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 8.41D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.233D-01 0.260D+00 0.115D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.233D-01 0.260D+00 0.115D+00 0.648D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=7.10D-04 DE=-2.33D-03 OVMax= 1.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.69D-06 CP: 1.00D+00 1.08D+00 4.25D-01 7.96D-01 E= -3496.05760291388 Delta-E= -0.000017615623 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05760291388 IErMin= 5 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-02 0.567D-01 0.197D-01 0.393D+00 0.538D+00 Coeff: -0.674D-02 0.567D-01 0.197D-01 0.393D+00 0.538D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=3.50D-04 DE=-1.76D-05 OVMax= 6.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.09D+00 4.27D-01 8.91D-01 6.91D-01 E= -3496.05761144244 Delta-E= -0.000008528559 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05761144244 IErMin= 6 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-03-0.150D-02-0.262D-02 0.110D+00 0.240D+00 0.655D+00 Coeff: -0.645D-03-0.150D-02-0.262D-02 0.110D+00 0.240D+00 0.655D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.04D-04 DE=-8.53D-06 OVMax= 1.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 1.00D+00 1.09D+00 4.31D-01 9.09D-01 7.22D-01 CP: 7.14D-01 E= -3496.05761177770 Delta-E= -0.000000335258 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05761177770 IErMin= 7 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.743D-02-0.370D-02 0.245D-01 0.914D-01 0.410D+00 Coeff-Com: 0.485D+00 Coeff: 0.346D-03-0.743D-02-0.370D-02 0.245D-01 0.914D-01 0.410D+00 Coeff: 0.485D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=6.13D-05 DE=-3.35D-07 OVMax= 9.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.09D+00 4.30D-01 9.11D-01 7.32D-01 CP: 7.86D-01 5.83D-01 E= -3496.05761189917 Delta-E= -0.000000121472 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05761189917 IErMin= 8 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.456D-02-0.195D-02 0.183D-02 0.290D-01 0.181D+00 Coeff-Com: 0.308D+00 0.487D+00 Coeff: 0.296D-03-0.456D-02-0.195D-02 0.183D-02 0.290D-01 0.181D+00 Coeff: 0.308D+00 0.487D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.53D-05 DE=-1.21D-07 OVMax= 3.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.09D+00 4.30D-01 9.11D-01 7.36D-01 CP: 7.94D-01 6.32D-01 6.66D-01 E= -3496.05761191377 Delta-E= -0.000000014601 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05761191377 IErMin= 9 ErrMin= 8.98D-07 ErrMax= 8.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-04-0.118D-02-0.386D-03-0.302D-02 0.805D-03 0.298D-01 Coeff-Com: 0.849D-01 0.256D+00 0.633D+00 Coeff: 0.964D-04-0.118D-02-0.386D-03-0.302D-02 0.805D-03 0.298D-01 Coeff: 0.849D-01 0.256D+00 0.633D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=6.13D-06 DE=-1.46D-08 OVMax= 9.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.09D+00 4.31D-01 9.11D-01 7.37D-01 CP: 7.98D-01 6.51D-01 7.27D-01 7.95D-01 E= -3496.05761191535 Delta-E= -0.000000001577 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05761191535 IErMin=10 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.145D-03 0.443D-05-0.171D-02-0.240D-02-0.280D-02 Coeff-Com: 0.130D-01 0.841D-01 0.326D+00 0.584D+00 Coeff: 0.198D-04-0.145D-03 0.443D-05-0.171D-02-0.240D-02-0.280D-02 Coeff: 0.130D-01 0.841D-01 0.326D+00 0.584D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=2.12D-06 DE=-1.58D-09 OVMax= 3.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.09D+00 4.31D-01 9.11D-01 7.37D-01 CP: 7.99D-01 6.53D-01 7.44D-01 8.37D-01 7.41D-01 E= -3496.05761191563 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05761191563 IErMin=11 ErrMin= 8.84D-08 ErrMax= 8.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-05 0.101D-03 0.655D-04-0.594D-03-0.163D-02-0.648D-02 Coeff-Com: -0.559D-02 0.105D-01 0.982D-01 0.354D+00 0.551D+00 Coeff: -0.295D-05 0.101D-03 0.655D-04-0.594D-03-0.163D-02-0.648D-02 Coeff: -0.559D-02 0.105D-01 0.982D-01 0.354D+00 0.551D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=1.20D-06 DE=-2.78D-10 OVMax= 2.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.07D-09 CP: 1.00D+00 1.09D+00 4.31D-01 9.11D-01 7.37D-01 CP: 7.99D-01 6.54D-01 7.48D-01 8.56D-01 8.12D-01 CP: 6.54D-01 E= -3496.05761191582 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.05761191582 IErMin=12 ErrMin= 3.90D-08 ErrMax= 3.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 3.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-05 0.702D-04 0.353D-04-0.157D-03-0.663D-03-0.335D-02 Coeff-Com: -0.448D-02-0.264D-02 0.228D-01 0.144D+00 0.325D+00 0.519D+00 Coeff: -0.350D-05 0.702D-04 0.353D-04-0.157D-03-0.663D-03-0.335D-02 Coeff: -0.448D-02-0.264D-02 0.228D-01 0.144D+00 0.325D+00 0.519D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=3.88D-07 DE=-1.89D-10 OVMax= 8.62D-07 SCF Done: E(RB3LYP) = -3496.05761192 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0075 KE= 3.469957200086D+03 PE=-2.697581015672D+04 EE= 1.060760725328D+04 Leave Link 502 at Thu Oct 23 09:09:52 2014, MaxMem= 1048576000 cpu: 2970.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:09:53 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:09:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:11:28 2014, MaxMem= 1048576000 cpu: 764.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.03640692D-02-3.44679145D-01 2.48734450D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002503388 0.000685161 -0.005191518 2 6 -0.000176283 -0.001177141 -0.001744584 3 6 0.002001211 0.000459738 0.000251045 4 6 -0.001361721 -0.000673014 -0.001306499 5 6 -0.003152151 0.000760880 0.001715394 6 1 0.000638076 -0.000130761 -0.000051506 7 1 0.000916243 0.000122828 -0.000561983 8 1 -0.000922662 0.001103564 -0.003142667 9 1 -0.001356241 0.000192982 -0.000544771 10 8 0.001935701 -0.000281451 0.003153547 11 8 -0.002265960 -0.000098032 -0.000251607 12 8 0.000592688 0.000333455 0.000702379 13 1 -0.000730583 -0.000299763 -0.000545822 14 8 0.000476861 -0.000013528 0.000109908 15 1 0.000054991 0.000046998 0.000152117 16 6 -0.002406375 0.000284407 0.003574308 17 8 -0.000249377 0.001772059 -0.002933270 18 8 -0.004895987 0.000140841 0.001438511 19 6 0.001725264 -0.003643379 0.001154983 20 1 0.000035424 0.000797247 0.000369025 21 1 0.001455824 -0.000320625 0.001103513 22 1 0.000488717 0.000552516 -0.000448860 23 6 0.001592054 0.001867929 0.000768404 24 6 -0.001239310 -0.001682393 -0.002080138 25 6 0.000692083 0.001318754 0.000831510 26 6 -0.001974151 0.000742121 0.000689881 27 6 0.000721281 -0.002086121 0.000088429 28 1 -0.000629203 -0.000008565 0.001589834 29 1 -0.000830205 -0.000198991 -0.000163005 30 1 0.000702805 -0.000332151 0.000813590 31 1 0.000305085 -0.000269648 0.000417348 32 1 0.000444830 0.000279625 -0.000360292 33 8 0.000373859 -0.000636374 0.002762390 34 8 -0.001669694 0.000077373 -0.001026920 35 8 -0.000195854 -0.000960879 0.000366802 36 1 -0.000377971 -0.000751770 -0.000194024 37 8 0.002320112 -0.001344167 0.002401748 38 1 -0.001715087 -0.000254765 -0.001663640 39 6 0.000617651 0.000967341 0.000226841 40 8 -0.000544901 -0.000661813 -0.001606979 41 8 0.000842583 0.001563663 0.000475994 42 6 0.000801860 -0.000228302 0.001114570 43 6 0.000050851 -0.000178180 -0.000130713 44 6 -0.000530035 -0.000064427 -0.000571720 45 6 0.000306160 -0.000653767 0.000410623 46 6 0.000330932 -0.000504544 -0.000541046 47 1 -0.000681783 -0.000569913 0.000102094 48 1 -0.000301235 0.000544740 -0.000068683 49 1 -0.000038760 0.000473901 0.000338806 50 1 -0.000069227 0.000133131 0.000557711 51 1 0.001473204 0.000578293 -0.001063718 52 8 0.001131093 0.000778720 0.001251613 53 8 -0.000056592 0.000419046 0.001240341 54 8 0.000577371 0.000515654 -0.000272797 55 1 0.000419481 0.000122462 0.000373991 56 8 -0.001409921 0.001652038 -0.000273083 57 1 -0.000216013 0.000026126 -0.000254581 58 6 -0.001305747 0.000699675 -0.002083450 59 8 -0.002167719 -0.000620992 0.001043780 60 8 0.003809069 0.001161163 -0.000610598 61 6 0.000377420 -0.000809668 -0.001191133 62 1 -0.000370366 -0.000198825 -0.000155007 63 1 -0.000386579 0.000000979 -0.000038584 64 1 -0.000312907 -0.000292820 0.000748774 65 6 0.001055248 -0.000529842 0.002974917 66 6 0.000783247 -0.001190670 -0.000547525 67 6 0.000261957 0.000979616 0.000654500 68 6 -0.001667984 -0.000528772 -0.000591806 69 6 0.001925486 0.000298583 -0.000385476 70 1 -0.000925865 0.000063372 0.000259526 71 1 -0.000209410 -0.000027281 -0.000256192 72 1 -0.000741569 -0.000203658 0.000032363 73 1 -0.000180978 0.000075056 0.000252725 74 1 -0.000532873 -0.000280769 0.000073715 75 8 0.000147700 0.000701085 -0.000427380 76 8 -0.000524395 0.000434930 0.000739048 77 1 0.000190596 0.000050407 0.000003169 78 8 0.000595641 -0.000501605 -0.000457729 79 1 0.000245754 -0.000344487 0.000027463 80 8 0.004518475 -0.000788462 -0.002586487 81 1 0.000305238 0.000675508 0.002425458 82 6 -0.002987356 -0.001103446 -0.011034696 83 8 0.000657851 -0.000070603 0.003099641 84 8 0.001153666 0.000747820 0.004013472 85 6 -0.000052797 0.000151683 0.000252391 86 1 -0.000214135 0.000007790 0.000037875 87 1 0.000122878 -0.000149224 0.000054424 88 1 0.000142374 -0.000030743 -0.000089991 89 6 -0.000550413 -0.000999302 0.000695093 90 1 -0.000165836 0.000234134 0.000074533 91 1 -0.000132769 -0.000009309 -0.000435062 92 1 0.000110570 0.000530740 -0.000235678 93 19 0.000496124 0.000578811 0.000111106 ------------------------------------------------------------------- Cartesian Forces: Max 0.011034696 RMS 0.001373750 Leave Link 716 at Thu Oct 23 09:11:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026901616 RMS 0.002959569 Search for a local minimum. Step number 37 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29596D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 DE= -1.04D-03 DEPred=-3.48D-03 R= 2.99D-01 Trust test= 2.99D-01 RLast= 5.57D-01 DXMaxT set to 1.35D+00 ITU= 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 ITU= 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00276 0.00289 0.00328 0.00331 Eigenvalues --- 0.00418 0.00539 0.00550 0.00677 0.00802 Eigenvalues --- 0.00980 0.01045 0.01137 0.01275 0.01293 Eigenvalues --- 0.01337 0.01391 0.01489 0.01500 0.01511 Eigenvalues --- 0.01521 0.01524 0.01547 0.01551 0.01593 Eigenvalues --- 0.01623 0.01631 0.01667 0.01698 0.01711 Eigenvalues --- 0.01754 0.01845 0.01939 0.02024 0.02111 Eigenvalues --- 0.02205 0.02233 0.02299 0.02753 0.02796 Eigenvalues --- 0.02985 0.03110 0.03204 0.03380 0.03508 Eigenvalues --- 0.03558 0.03735 0.03817 0.03890 0.04267 Eigenvalues --- 0.04320 0.04445 0.04474 0.04573 0.04635 Eigenvalues --- 0.04682 0.04766 0.04802 0.04884 0.04980 Eigenvalues --- 0.04995 0.05026 0.05096 0.05250 0.05299 Eigenvalues --- 0.05450 0.05512 0.05557 0.05626 0.05674 Eigenvalues --- 0.05774 0.05855 0.05995 0.06057 0.06328 Eigenvalues --- 0.06452 0.06497 0.06600 0.06701 0.06724 Eigenvalues --- 0.06862 0.06926 0.07036 0.07130 0.07201 Eigenvalues --- 0.07267 0.07380 0.07487 0.07916 0.07961 Eigenvalues --- 0.08062 0.08114 0.08479 0.08774 0.08948 Eigenvalues --- 0.09114 0.09570 0.10067 0.10145 0.10237 Eigenvalues --- 0.10265 0.10328 0.10380 0.10673 0.10787 Eigenvalues --- 0.10790 0.10816 0.10832 0.11306 0.11439 Eigenvalues --- 0.11810 0.12119 0.12680 0.13683 0.14136 Eigenvalues --- 0.14595 0.15007 0.15475 0.15608 0.15703 Eigenvalues --- 0.15808 0.15890 0.15906 0.15929 0.15975 Eigenvalues --- 0.15984 0.15997 0.16001 0.16001 0.16002 Eigenvalues --- 0.16006 0.16008 0.16017 0.16021 0.16026 Eigenvalues --- 0.16039 0.16064 0.16125 0.16331 0.16430 Eigenvalues --- 0.16802 0.17003 0.17183 0.17718 0.18187 Eigenvalues --- 0.18482 0.18840 0.19076 0.19268 0.19594 Eigenvalues --- 0.19777 0.20020 0.20200 0.20316 0.20674 Eigenvalues --- 0.21598 0.22061 0.23180 0.23467 0.23656 Eigenvalues --- 0.23995 0.24294 0.24689 0.24778 0.24889 Eigenvalues --- 0.24921 0.24993 0.25000 0.25054 0.25335 Eigenvalues --- 0.25399 0.25605 0.25759 0.26057 0.26271 Eigenvalues --- 0.26322 0.26482 0.26671 0.26748 0.27156 Eigenvalues --- 0.27373 0.27546 0.28063 0.28660 0.28882 Eigenvalues --- 0.29701 0.30188 0.31040 0.31098 0.31164 Eigenvalues --- 0.31470 0.31480 0.31532 0.31557 0.31603 Eigenvalues --- 0.31618 0.31672 0.31711 0.31769 0.31832 Eigenvalues --- 0.31929 0.31970 0.31998 0.32033 0.32098 Eigenvalues --- 0.32117 0.32840 0.33217 0.33409 0.33490 Eigenvalues --- 0.33605 0.33951 0.34029 0.34154 0.34181 Eigenvalues --- 0.34220 0.34224 0.34240 0.34373 0.34380 Eigenvalues --- 0.34462 0.35756 0.36469 0.38381 0.39529 Eigenvalues --- 0.39654 0.40436 0.40890 0.41275 0.41362 Eigenvalues --- 0.41809 0.42296 0.42583 0.43307 0.43414 Eigenvalues --- 0.43497 0.43948 0.43989 0.44309 0.44427 Eigenvalues --- 0.44754 0.44809 0.45129 0.45304 0.45554 Eigenvalues --- 0.45805 0.46363 0.46492 0.48257 0.49081 Eigenvalues --- 0.51195 0.52283 0.52877 0.54319 0.55542 Eigenvalues --- 0.56522 0.56905 0.57526 0.57621 0.57638 Eigenvalues --- 0.57833 0.58014 0.58223 0.59468 0.74016 Eigenvalues --- 0.86072 0.97353 0.97863 0.98559 1.01084 Eigenvalues --- 1.15262 1.56735 9.28231 RFO step: Lambda=-4.61201021D-03 EMin= 6.94951490D-04 Quartic linear search produced a step of -0.37302. Iteration 1 RMS(Cart)= 0.08633527 RMS(Int)= 0.00341810 Iteration 2 RMS(Cart)= 0.00783665 RMS(Int)= 0.00003364 Iteration 3 RMS(Cart)= 0.00003406 RMS(Int)= 0.00002764 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002764 ITry= 1 IFail=0 DXMaxC= 7.28D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53512 0.00125 0.00241 -0.00068 0.00176 2.53687 R2 2.60069 -0.00045 -0.00218 -0.00272 -0.00488 2.59582 R3 2.83786 -0.00152 0.00277 -0.00125 0.00152 2.83938 R4 2.89243 -0.00196 -0.00375 -0.00108 -0.00485 2.88758 R5 2.06281 -0.00026 0.00020 -0.00271 -0.00251 2.06030 R6 2.73571 0.00190 -0.00275 -0.00055 -0.00330 2.73241 R7 2.64558 -0.00194 -0.00174 -0.00329 -0.00503 2.64055 R8 2.92391 -0.00206 -0.00206 -0.00421 -0.00629 2.91762 R9 2.07452 -0.00038 -0.00072 0.00015 -0.00057 2.07396 R10 2.67303 0.00003 -0.00085 0.00203 0.00118 2.67421 R11 2.84593 -0.00291 -0.00003 0.00008 0.00005 2.84598 R12 2.07884 -0.00081 -0.00094 -0.00199 -0.00292 2.07592 R13 2.69944 -0.00014 0.00208 -0.00034 0.00173 2.70117 R14 2.04516 -0.00307 -0.00265 -0.00038 -0.00303 2.04213 R15 2.72325 -0.00274 -0.00379 -0.00287 -0.00666 2.71659 R16 1.83389 -0.00071 -0.00008 -0.00042 -0.00049 1.83340 R17 1.83581 -0.00010 0.00015 0.00081 0.00096 1.83677 R18 2.51807 0.00016 -0.00241 -0.00230 -0.00471 2.51337 R19 2.32022 -0.00418 -0.00113 0.00030 -0.00083 2.31939 R20 2.72250 0.00047 -0.00202 0.00345 0.00143 2.72393 R21 2.06352 0.00061 0.00058 0.00034 0.00091 2.06444 R22 2.06374 -0.00103 0.00026 -0.00142 -0.00116 2.06258 R23 2.06066 -0.00024 -0.00032 -0.00017 -0.00049 2.06017 R24 2.90274 0.00394 0.00398 -0.00316 0.00087 2.90361 R25 2.07694 -0.00149 -0.00176 -0.00070 -0.00246 2.07448 R26 2.68357 0.00314 -0.00107 -0.00244 -0.00348 2.68008 R27 2.88573 0.00163 0.00324 -0.00219 0.00105 2.88678 R28 2.91044 0.00079 -0.00041 0.00353 0.00309 2.91354 R29 2.07639 -0.00041 -0.00027 -0.00181 -0.00208 2.07431 R30 2.68164 -0.00082 -0.00072 0.00108 0.00034 2.68198 R31 2.64100 0.00386 -0.00268 0.00146 -0.00122 2.63977 R32 2.94439 -0.00077 -0.00111 -0.00227 -0.00342 2.94097 R33 2.08143 -0.00004 0.00132 -0.00327 -0.00195 2.07948 R34 2.66958 0.00035 -0.00013 0.00102 0.00090 2.67048 R35 2.91005 0.00008 -0.00035 -0.00614 -0.00648 2.90357 R36 2.08156 -0.00082 -0.00073 -0.00040 -0.00114 2.08042 R37 2.68352 0.00080 0.00115 -0.00073 0.00042 2.68395 R38 2.06965 -0.00049 0.00018 -0.00207 -0.00189 2.06776 R39 2.72650 0.00456 -0.00068 0.00189 0.00121 2.72771 R40 1.85200 -0.00004 0.00050 -0.00029 0.00021 1.85221 R41 1.83508 -0.00013 -0.00115 0.00284 0.00169 1.83677 R42 2.55542 -0.00210 -0.00126 0.00065 -0.00061 2.55481 R43 2.28186 -0.00044 -0.00030 -0.00017 -0.00047 2.28140 R44 2.73892 -0.00012 -0.00077 0.00373 0.00296 2.74189 R45 2.91092 0.00401 0.00204 -0.00126 0.00078 2.91170 R46 2.08407 -0.00047 -0.00085 -0.00092 -0.00177 2.08229 R47 2.69271 0.00435 0.00165 -0.00073 0.00093 2.69364 R48 2.89691 0.00131 0.00210 -0.00111 0.00099 2.89790 R49 2.91604 -0.00259 0.00018 -0.00313 -0.00297 2.91307 R50 2.05682 -0.00189 -0.00132 -0.00412 -0.00544 2.05138 R51 2.73649 0.00199 0.00094 -0.00129 -0.00036 2.73613 R52 2.65198 0.00281 -0.00037 -0.00148 -0.00185 2.65013 R53 2.95524 -0.00167 0.00099 -0.00142 -0.00044 2.95480 R54 2.08219 -0.00048 -0.00047 -0.00098 -0.00145 2.08074 R55 2.67804 0.00090 0.00155 -0.00080 0.00075 2.67879 R56 2.90084 -0.00199 -0.00230 0.00246 0.00018 2.90102 R57 2.07554 -0.00038 -0.00061 -0.00090 -0.00151 2.07404 R58 2.69893 -0.00050 -0.00076 0.00104 0.00028 2.69921 R59 2.05900 -0.00044 -0.00040 -0.00133 -0.00174 2.05726 R60 2.71979 -0.00218 0.00073 0.00042 0.00115 2.72093 R61 1.83960 0.00057 0.00061 0.00068 0.00128 1.84089 R62 1.83404 -0.00012 0.00000 0.00092 0.00092 1.83496 R63 2.56352 -0.00290 -0.00235 -0.00293 -0.00528 2.55824 R64 2.28204 -0.00272 -0.00118 -0.00108 -0.00225 2.27979 R65 6.93551 -0.00008 -0.01568 0.06319 0.04750 6.98302 R66 2.73045 -0.00088 0.00031 0.00008 0.00039 2.73084 R67 2.06816 -0.00006 -0.00031 -0.00026 -0.00057 2.06759 R68 2.06185 -0.00007 0.00009 -0.00030 -0.00020 2.06164 R69 2.05806 0.00052 -0.00037 0.00122 0.00085 2.05891 R70 2.91271 -0.00116 -0.00085 -0.00131 -0.00217 2.91054 R71 2.07992 0.00028 0.00026 -0.00134 -0.00108 2.07885 R72 2.69515 0.00017 0.00031 0.00029 0.00060 2.69575 R73 2.89475 0.00001 0.00011 -0.00076 -0.00065 2.89410 R74 2.89889 -0.00036 -0.00067 -0.00173 -0.00238 2.89650 R75 2.07137 -0.00039 -0.00038 -0.00133 -0.00170 2.06966 R76 2.67164 -0.00039 -0.00056 0.00034 -0.00020 2.67144 R77 2.66916 0.00088 0.00060 0.00095 0.00155 2.67071 R78 2.90605 -0.00012 -0.00078 0.00042 -0.00038 2.90567 R79 2.05728 0.00025 0.00041 -0.00238 -0.00197 2.05531 R80 2.69900 -0.00124 -0.00103 0.00268 0.00165 2.70066 R81 2.90939 -0.00325 -0.00027 0.00128 0.00099 2.91038 R82 2.07640 -0.00008 0.00028 -0.00199 -0.00172 2.07468 R83 2.69269 -0.00426 0.00002 -0.00284 -0.00282 2.68987 R84 2.07082 0.00009 0.00002 -0.00114 -0.00111 2.06971 R85 1.83439 0.00018 0.00023 0.00089 0.00112 1.83551 R86 1.83971 -0.00008 0.00009 0.00056 0.00066 1.84037 R87 1.84425 0.00156 0.00109 0.00176 0.00284 1.84709 R88 2.52139 -0.00029 -0.00044 -0.00133 -0.00177 2.51962 R89 2.29220 -0.00070 -0.00036 -0.00019 -0.00054 2.29166 R90 2.72812 -0.00004 0.00015 0.00173 0.00189 2.73001 R91 2.06484 0.00000 0.00001 -0.00024 -0.00023 2.06460 R92 2.05856 -0.00002 -0.00012 -0.00013 -0.00025 2.05831 R93 2.06438 -0.00002 0.00000 -0.00021 -0.00021 2.06417 R94 2.06035 0.00004 0.00038 -0.00023 0.00014 2.06049 R95 2.06105 0.00040 0.00052 -0.00041 0.00011 2.06115 R96 2.06431 -0.00005 -0.00013 -0.00038 -0.00051 2.06380 A1 2.13889 0.00064 -0.00164 0.00333 0.00159 2.14048 A2 2.25121 0.00206 0.00780 -0.00922 -0.00162 2.24960 A3 1.89044 -0.00285 -0.00564 0.00282 -0.00299 1.88745 A4 1.93604 -0.00188 -0.00496 0.00405 -0.00094 1.93510 A5 1.90213 -0.00149 -0.00012 0.00582 0.00571 1.90784 A6 1.98894 -0.00573 -0.00020 -0.00657 -0.00677 1.98217 A7 1.90339 0.00323 0.00663 -0.00172 0.00487 1.90826 A8 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-1.86853 -0.00056 -0.00279 0.00481 0.00202 -1.86651 D163 0.18045 -0.00030 -0.00157 0.00005 -0.00151 0.17894 D164 2.29454 0.00063 0.00282 -0.00545 -0.00264 2.29189 D165 0.84961 -0.00083 -0.00451 -0.00019 -0.00470 0.84491 D166 3.00475 0.00071 -0.00104 -0.00220 -0.00325 3.00150 D167 -1.21736 0.00023 -0.00054 -0.00278 -0.00332 -1.22068 D168 -1.25209 -0.00933 -0.00151 -0.00771 -0.00921 -1.26130 D169 0.75484 -0.00033 -0.00072 -0.00056 -0.00128 0.75356 D170 2.88828 -0.00226 0.00107 -0.00679 -0.00571 2.88256 D171 3.00710 -0.00697 -0.00162 -0.00011 -0.00173 3.00536 D172 -1.26916 0.00202 -0.00083 0.00703 0.00619 -1.26297 D173 0.86428 0.00009 0.00096 0.00081 0.00176 0.86604 D174 0.92444 -0.00599 -0.00261 0.00075 -0.00186 0.92258 D175 2.93137 0.00300 -0.00181 0.00789 0.00607 2.93743 D176 -1.21838 0.00107 -0.00003 0.00167 0.00164 -1.21674 D177 -1.26048 0.00145 -0.00102 -0.00381 -0.00481 -1.26530 D178 2.87485 -0.00172 0.00180 -0.01126 -0.00946 2.86538 D179 0.81250 -0.00026 0.00179 -0.01124 -0.00947 0.80303 D180 -2.89890 -0.00134 0.00012 0.01052 0.01067 -2.88823 D181 -0.84675 -0.00101 -0.00215 0.02814 0.02597 -0.82078 D182 1.33034 -0.00088 -0.00070 0.01983 0.01912 1.34946 D183 0.54730 -0.00074 -0.00020 -0.00507 -0.00529 0.54201 D184 -2.61208 0.00036 0.00138 0.00228 0.00367 -2.60841 D185 2.00209 0.00009 0.00661 -0.02011 -0.01349 1.98861 D186 1.48797 -0.00041 -0.00196 0.01450 0.01255 1.50051 D187 -2.75377 -0.00026 -0.00268 0.01695 0.01426 -2.73951 D188 -0.65995 -0.00067 -0.00334 0.01528 0.01193 -0.64802 D189 -3.01889 0.00009 -0.00101 0.03240 0.03138 -2.98751 D190 1.10086 -0.00020 -0.00033 0.01645 0.01611 1.11696 D191 -0.96726 -0.00017 -0.00092 0.02161 0.02068 -0.94658 D192 1.16092 0.00021 -0.00180 0.03315 0.03136 1.19227 D193 -1.00252 -0.00009 -0.00112 0.01719 0.01608 -0.98644 D194 -3.07064 -0.00005 -0.00171 0.02236 0.02066 -3.04998 D195 -0.99002 0.00033 -0.00083 0.02822 0.02739 -0.96263 D196 3.12973 0.00003 -0.00015 0.01226 0.01212 -3.14134 D197 1.06161 0.00006 -0.00074 0.01743 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-0.00245 -0.00272 0.98822 D216 -0.97088 -0.00014 -0.00076 -0.01071 -0.01145 -0.98233 D217 -3.06722 0.00034 -0.00008 -0.00652 -0.00659 -3.07380 D218 1.10716 0.00001 -0.00110 -0.00662 -0.00772 1.09944 D219 -2.96575 0.00007 -0.00009 0.00147 0.00137 -2.96438 D220 -0.85062 -0.00030 -0.00093 -0.00306 -0.00399 -0.85461 D221 1.19148 0.00014 0.00083 -0.00123 -0.00039 1.19108 D222 -1.02895 -0.00012 -0.00189 0.01464 0.01276 -1.01618 D223 0.97758 0.00020 -0.00341 0.01670 0.01328 0.99087 D224 3.08376 0.00070 -0.00528 0.01233 0.00705 3.09081 D225 1.02717 -0.00020 -0.00272 0.01528 0.01256 1.03973 D226 3.03370 0.00012 -0.00424 0.01734 0.01308 3.04678 D227 -1.14331 0.00062 -0.00610 0.01296 0.00685 -1.13646 D228 3.07095 -0.00028 -0.00301 0.01234 0.00935 3.08030 D229 -1.20571 0.00004 -0.00453 0.01440 0.00987 -1.19584 D230 0.90047 0.00055 -0.00639 0.01002 0.00364 0.90411 D231 -0.81779 -0.00011 0.00202 -0.00337 -0.00132 -0.81911 D232 1.33349 -0.00007 0.00182 -0.00036 0.00143 1.33492 D233 -2.87570 -0.00005 0.00168 -0.00381 -0.00212 -2.87782 D234 -1.01953 -0.00018 0.00385 -0.03754 -0.03373 -1.05326 D235 1.03020 -0.00026 0.00174 -0.02386 -0.02214 1.00807 D236 3.09271 -0.00039 0.00268 -0.02850 -0.02585 3.06686 D237 -3.05686 -0.00030 0.00361 -0.03784 -0.03424 -3.09111 D238 -1.00713 -0.00037 0.00149 -0.02417 -0.02266 -1.02978 D239 1.05538 -0.00050 0.00243 -0.02880 -0.02637 1.02901 D240 1.15500 0.00050 0.00459 -0.03394 -0.02937 1.12563 D241 -3.07845 0.00042 0.00247 -0.02027 -0.01778 -3.09623 D242 -1.01595 0.00030 0.00341 -0.02490 -0.02150 -1.03744 D243 -1.47325 -0.00087 0.00352 -0.00990 -0.00641 -1.47965 D244 2.66004 -0.00096 0.00188 -0.01663 -0.01473 2.64531 D245 0.62554 -0.00032 0.00300 -0.01418 -0.01118 0.61436 D246 3.13162 -0.00209 -0.02035 -0.01551 -0.03592 3.09570 D247 -0.03795 0.00200 0.01871 0.01255 0.03133 -0.00662 D248 1.07475 -0.00009 -0.00020 -0.00086 -0.00105 1.07370 D249 -3.12307 -0.00004 0.00006 -0.00002 0.00004 -3.12303 D250 -1.03423 0.00007 0.00048 0.00071 0.00120 -1.03304 Item Value Threshold Converged? Maximum Force 0.026902 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.727759 0.001800 NO RMS Displacement 0.087775 0.001200 NO Predicted change in Energy=-3.829427D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:11:29 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.352210 0.074940 2.443198 2 6 0 -4.209289 -0.425329 0.250847 3 6 0 -5.561603 0.122434 0.704848 4 6 0 -5.797377 -0.311198 2.167762 5 6 0 -4.558577 -0.113692 3.001123 6 1 0 -6.345999 -0.313642 0.073148 7 1 0 -6.599324 0.321495 2.571925 8 1 0 -4.681346 -0.129494 4.074660 9 1 0 -4.187544 -1.513139 0.320630 10 8 0 -3.165026 0.128775 1.083430 11 8 0 -3.796778 0.063942 -0.991310 12 8 0 -5.628225 1.532844 0.610479 13 1 0 -4.738981 1.877229 0.431828 14 8 0 -6.136079 -1.696499 2.264727 15 1 0 -7.065333 -1.800891 1.999534 16 6 0 -2.046348 0.405757 3.108707 17 8 0 -1.716023 -0.028485 4.321663 18 8 0 -1.223855 1.083639 2.500086 19 6 0 -2.409573 -1.027676 5.095198 20 1 0 -3.170386 -0.551721 5.718161 21 1 0 -2.853122 -1.793010 4.455795 22 1 0 -1.646382 -1.469493 5.736186 23 6 0 -2.731737 0.094140 -3.044811 24 6 0 -1.293727 -1.244588 -1.587742 25 6 0 -2.094000 -2.484455 -2.034250 26 6 0 -3.576636 -2.110399 -2.323945 27 6 0 -3.858004 -0.601054 -2.264339 28 1 0 -2.678574 -0.317974 -4.060895 29 1 0 -2.067888 -3.171732 -1.175252 30 1 0 -3.744263 -2.381792 -3.377628 31 1 0 -4.827368 -0.398933 -2.729938 32 1 0 -1.599560 -1.038085 -0.553953 33 8 0 -1.490963 -0.084779 -2.381586 34 8 0 0.087623 -1.428308 -1.490415 35 8 0 -1.562260 -3.103268 -3.188084 36 1 0 -0.732363 -3.548433 -2.916444 37 8 0 -4.519617 -2.755179 -1.479995 38 1 0 -4.440053 -3.715835 -1.604680 39 6 0 -3.056365 1.578461 -3.202982 40 8 0 -2.281411 2.402092 -2.462148 41 8 0 -3.949930 1.942769 -3.928452 42 6 0 1.891759 -0.333232 -2.704509 43 6 0 2.605610 -1.141816 -0.523421 44 6 0 2.927351 -2.412231 -1.335113 45 6 0 1.848921 -2.742587 -2.418044 46 6 0 0.930175 -1.536238 -2.657454 47 1 0 2.781432 -0.645372 -3.274806 48 1 0 2.966184 -3.247171 -0.618356 49 1 0 2.406946 -2.941397 -3.341982 50 1 0 0.340389 -1.627414 -3.567955 51 1 0 1.765535 -1.328848 0.138166 52 8 0 2.268783 -0.014521 -1.367317 53 8 0 3.744446 -0.761777 0.201369 54 8 0 4.162203 -2.263099 -2.015087 55 1 0 4.796833 -1.932054 -1.354305 56 8 0 1.025855 -3.862306 -2.087893 57 1 0 1.553809 -4.671962 -2.180615 58 6 0 1.357314 0.929444 -3.391273 59 8 0 1.997569 2.096151 -3.143199 60 8 0 0.397695 0.910158 -4.122158 61 6 0 3.412907 2.172648 -2.861634 62 1 0 3.956595 2.226562 -3.809576 63 1 0 3.559579 3.104495 -2.313570 64 1 0 3.761774 1.333346 -2.260855 65 6 0 4.939731 0.306716 1.961385 66 6 0 4.052447 2.499306 1.553536 67 6 0 2.686325 1.911344 1.182895 68 6 0 2.485416 0.587901 1.939463 69 6 0 3.619505 -0.392877 1.587547 70 1 0 4.939763 0.457496 3.051081 71 1 0 2.683706 1.709250 0.114217 72 1 0 2.586602 0.783932 3.014944 73 1 0 3.514434 -1.304166 2.185938 74 1 0 4.301464 3.355820 0.918021 75 8 0 5.083954 1.565102 1.305140 76 8 0 3.956121 2.889565 2.908444 77 1 0 4.741113 3.412270 3.140840 78 8 0 1.615480 2.829494 1.412450 79 1 0 1.744333 3.210107 2.299566 80 8 0 1.203680 0.021411 1.689750 81 1 0 0.556075 0.423117 2.301818 82 6 0 6.144705 -0.586001 1.650632 83 8 0 7.237316 0.114870 1.346109 84 8 0 6.086538 -1.795031 1.724757 85 6 0 8.426437 -0.667722 1.099977 86 1 0 8.272866 -1.330974 0.245483 87 1 0 9.210809 0.058018 0.889173 88 1 0 8.674841 -1.265978 1.979485 89 6 0 -2.533736 3.815184 -2.673669 90 1 0 -1.797198 4.338735 -2.063506 91 1 0 -2.401434 4.063869 -3.727381 92 1 0 -3.550266 4.065889 -2.362982 93 19 0 -0.480323 1.481086 -0.233162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762133 0.0388057 0.0338641 Leave Link 202 at Thu Oct 23 09:11:29 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9391.2797335935 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:11:29 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.77D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 795 799 807 814 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:11:32 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:11:32 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.010174 0.020417 0.001644 Rot= 0.999997 0.002177 0.000458 0.000326 Ang= 0.26 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83400313777 Leave Link 401 at Thu Oct 23 09:11:53 2014, MaxMem= 1048576000 cpu: 162.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01952323300 DIIS: error= 3.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01952323300 IErMin= 1 ErrMin= 3.89D-03 ErrMax= 3.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-02 BMatP= 2.13D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.919 Goal= None Shift= 0.000 GapD= 0.919 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.85D-04 MaxDP=3.18D-02 OVMax= 4.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.85D-04 CP: 9.99D-01 E= -3496.05949867845 Delta-E= -0.039975445448 Rises=F Damp=F DIIS: error= 4.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05949867845 IErMin= 2 ErrMin= 4.54D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 2.13D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: -0.394D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.392D-01 0.104D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=7.94D-03 DE=-4.00D-02 OVMax= 6.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.87D-05 CP: 9.99D-01 1.06D+00 E= -3496.05936515605 Delta-E= 0.000133522399 Rises=F Damp=F DIIS: error= 7.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05949867845 IErMin= 2 ErrMin= 4.54D-04 ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 5.70D-04 IDIUse=3 WtCom= 2.69D-01 WtEn= 7.31D-01 Coeff-Com: -0.459D-01 0.636D+00 0.410D+00 Coeff-En: 0.000D+00 0.554D+00 0.446D+00 Coeff: -0.123D-01 0.576D+00 0.436D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=6.43D-03 DE= 1.34D-04 OVMax= 7.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 9.99D-01 1.08D+00 4.00D-01 E= -3496.06011829843 Delta-E= -0.000753142374 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06011829843 IErMin= 4 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 5.70D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.208D-01 0.225D+00 0.281D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.207D-01 0.224D+00 0.281D+00 0.516D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.12D-03 DE=-7.53D-04 OVMax= 2.33D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.38D-06 CP: 9.99D-01 1.09D+00 5.23D-01 6.40D-01 E= -3496.06020947276 Delta-E= -0.000091174332 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06020947276 IErMin= 5 ErrMin= 8.21D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-02 0.709D-01 0.137D+00 0.343D+00 0.456D+00 Coeff: -0.787D-02 0.709D-01 0.137D+00 0.343D+00 0.456D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=6.03D-04 DE=-9.12D-05 OVMax= 6.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 9.99D-01 1.09D+00 5.21D-01 6.88D-01 6.11D-01 E= -3496.06021956369 Delta-E= -0.000010090931 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06021956369 IErMin= 6 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-03 0.202D-03 0.217D-01 0.788D-01 0.203D+00 0.697D+00 Coeff: -0.627D-03 0.202D-03 0.217D-01 0.788D-01 0.203D+00 0.697D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=9.90D-05 DE=-1.01D-05 OVMax= 1.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.90D-07 CP: 9.99D-01 1.09D+00 5.27D-01 7.06D-01 6.49D-01 CP: 7.34D-01 E= -3496.06021994222 Delta-E= -0.000000378535 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06021994222 IErMin= 7 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.616D-02 0.243D-03 0.133D-01 0.714D-01 0.369D+00 Coeff-Com: 0.552D+00 Coeff: 0.322D-03-0.616D-02 0.243D-03 0.133D-01 0.714D-01 0.369D+00 Coeff: 0.552D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=3.40D-05 DE=-3.79D-07 OVMax= 3.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 9.99D-01 1.09D+00 5.27D-01 7.07D-01 6.60D-01 CP: 7.98D-01 6.22D-01 E= -3496.06022000351 Delta-E= -0.000000061291 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06022000351 IErMin= 8 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.365D-02-0.187D-02 0.251D-03 0.238D-01 0.150D+00 Coeff-Com: 0.317D+00 0.514D+00 Coeff: 0.243D-03-0.365D-02-0.187D-02 0.251D-03 0.238D-01 0.150D+00 Coeff: 0.317D+00 0.514D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.58D-05 DE=-6.13D-08 OVMax= 2.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 9.99D-01 1.09D+00 5.27D-01 7.06D-01 6.62D-01 CP: 8.05D-01 6.61D-01 7.06D-01 E= -3496.06022000899 Delta-E= -0.000000005479 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06022000899 IErMin= 9 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 8.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-04-0.128D-02-0.121D-02-0.209D-02 0.346D-02 0.341D-01 Coeff-Com: 0.112D+00 0.327D+00 0.527D+00 Coeff: 0.988D-04-0.128D-02-0.121D-02-0.209D-02 0.346D-02 0.341D-01 Coeff: 0.112D+00 0.327D+00 0.527D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=7.36D-06 DE=-5.48D-09 OVMax= 9.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 9.99D-01 1.09D+00 5.27D-01 7.07D-01 6.63D-01 CP: 8.06D-01 6.75D-01 7.59D-01 6.67D-01 E= -3496.06022001052 Delta-E= -0.000000001526 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06022001052 IErMin=10 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.249D-03-0.441D-03-0.125D-02-0.117D-02-0.281D-03 Coeff-Com: 0.231D-01 0.124D+00 0.319D+00 0.538D+00 Coeff: 0.249D-04-0.249D-03-0.441D-03-0.125D-02-0.117D-02-0.281D-03 Coeff: 0.231D-01 0.124D+00 0.319D+00 0.538D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.70D-06 DE=-1.53D-09 OVMax= 2.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 9.99D-01 1.09D+00 5.27D-01 7.07D-01 6.63D-01 CP: 8.06D-01 6.81D-01 7.80D-01 7.25D-01 6.68D-01 E= -3496.06022001042 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 8.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06022001052 IErMin=11 ErrMin= 8.39D-08 ErrMax= 8.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-06 0.511D-04-0.584D-04-0.358D-03-0.109D-02-0.468D-02 Coeff-Com: -0.373D-02 0.185D-01 0.939D-01 0.282D+00 0.615D+00 Coeff: -0.760D-06 0.511D-04-0.584D-04-0.358D-03-0.109D-02-0.468D-02 Coeff: -0.373D-02 0.185D-01 0.939D-01 0.282D+00 0.615D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=4.44D-07 DE= 1.04D-10 OVMax= 5.76D-07 SCF Done: E(RB3LYP) = -3496.06022001 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0075 KE= 3.469975745742D+03 PE=-2.695401690129D+04 EE= 1.059670120195D+04 Leave Link 502 at Thu Oct 23 09:17:37 2014, MaxMem= 1048576000 cpu: 2746.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:17:38 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:17:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:19:14 2014, MaxMem= 1048576000 cpu: 764.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.04306680D-01-4.42951620D-01 2.37604537D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786049 0.001703325 -0.001888008 2 6 0.001006120 0.000375696 -0.002392678 3 6 0.001238626 0.000937242 -0.000059561 4 6 -0.000923904 -0.001321907 0.000163037 5 6 0.000658714 0.000070280 0.001106369 6 1 0.000143308 -0.000149740 -0.000282920 7 1 0.000148532 0.000431455 -0.000176666 8 1 0.001128305 -0.000806423 0.001512410 9 1 -0.001057957 -0.000817193 -0.000243624 10 8 0.002533924 -0.001808149 0.003734181 11 8 -0.002644182 0.000890410 -0.001561423 12 8 0.000573315 0.000166159 0.000749320 13 1 -0.000521133 -0.000684259 -0.000891924 14 8 0.000352272 0.000271994 -0.000325679 15 1 0.000502480 0.000245722 0.000283884 16 6 0.000031926 -0.001959225 -0.001066040 17 8 0.000437287 0.002126353 -0.000152715 18 8 -0.000232498 -0.000278613 0.000785676 19 6 -0.001499443 -0.000481117 -0.000417315 20 1 -0.000522560 -0.000193501 -0.000209562 21 1 -0.000770759 0.000349230 -0.000412278 22 1 0.000130884 0.000072801 -0.000247114 23 6 -0.000045574 0.000470716 -0.000376617 24 6 -0.000631474 -0.001239621 -0.002109423 25 6 0.000414135 0.000901761 0.000996068 26 6 -0.001477645 0.001503771 0.000689595 27 6 0.000871949 -0.000917737 0.000522099 28 1 -0.000306784 0.000137923 0.000352493 29 1 -0.000687533 -0.000561625 -0.000178994 30 1 -0.000170947 -0.000809770 0.000977314 31 1 -0.000148776 -0.000005671 -0.000239529 32 1 0.000399396 0.000039006 0.000315818 33 8 0.000156453 0.000704780 0.001897027 34 8 0.000806577 -0.000584052 0.000173710 35 8 0.000061832 -0.001078970 0.000637059 36 1 -0.000030148 -0.000539084 -0.000560728 37 8 0.001547556 -0.002760386 0.000462372 38 1 -0.000713439 0.000940375 -0.000681917 39 6 0.001281339 -0.000059834 -0.000384110 40 8 -0.000283571 0.000817657 -0.000883523 41 8 0.000671465 0.001773290 0.000857496 42 6 -0.000389151 0.000291483 0.000515892 43 6 -0.001390620 -0.001060587 0.000233075 44 6 -0.000623003 -0.000276835 -0.000255980 45 6 -0.000356073 -0.000637555 0.000322179 46 6 0.000243394 0.000333556 0.000243229 47 1 -0.000029181 0.000229971 -0.000319094 48 1 0.000054832 0.000190863 0.000229954 49 1 -0.000269497 0.000312496 -0.000436875 50 1 0.000219902 0.000157012 -0.000223240 51 1 -0.000225884 -0.000128539 0.000013235 52 8 0.000837240 -0.000615561 0.002832126 53 8 0.000316531 0.003361796 -0.000341223 54 8 0.000906269 0.000199911 0.000046227 55 1 0.000168348 -0.000309757 -0.000147161 56 8 -0.000481503 0.001222756 0.000358711 57 1 -0.000385220 0.000446684 -0.000141159 58 6 0.000762819 -0.001283664 -0.000930705 59 8 -0.001803089 0.001090773 0.001106366 60 8 0.001175491 0.000829514 -0.001160988 61 6 0.000973867 -0.000704323 -0.000841936 62 1 -0.000252779 -0.000043246 -0.000242585 63 1 -0.000367122 0.000223372 -0.000169456 64 1 -0.000099446 0.000691222 0.000084666 65 6 -0.000230435 -0.000215167 0.000575777 66 6 0.000589691 -0.000124613 -0.000664940 67 6 -0.001575059 0.000504789 0.001490516 68 6 0.000728725 0.000607798 -0.000762041 69 6 0.000705263 -0.001401177 -0.000818420 70 1 -0.000203811 0.000090163 0.000498829 71 1 -0.000132630 -0.000333337 -0.001655035 72 1 0.000043945 0.000011180 0.000507429 73 1 -0.000196608 -0.000270159 0.000616238 74 1 -0.000136862 0.000078290 -0.000283505 75 8 0.000136485 0.000477835 0.000285293 76 8 0.000246299 -0.000384865 0.000398568 77 1 -0.000244508 -0.000207680 -0.000231207 78 8 0.001665485 -0.000967750 -0.000775847 79 1 0.000112907 -0.000358640 -0.000340328 80 8 -0.001433602 0.000337231 0.000496820 81 1 -0.000008429 0.000912188 -0.000314622 82 6 -0.001472155 -0.000494273 -0.002095729 83 8 0.000776462 -0.000046368 0.000484911 84 8 0.000571351 0.000279065 0.000826537 85 6 -0.000281607 0.000036199 0.000094326 86 1 -0.000025786 -0.000001187 -0.000032856 87 1 -0.000077496 0.000116068 0.000021858 88 1 0.000064735 -0.000003704 0.000017895 89 6 -0.000564855 -0.001495525 0.000065093 90 1 -0.000147386 0.000000200 0.000157106 91 1 -0.000065698 0.000036460 -0.000414284 92 1 0.000008388 0.000315391 -0.000033797 93 19 0.000519049 0.000107181 0.000636576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734181 RMS 0.000857186 Leave Link 716 at Thu Oct 23 09:19:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008237016 RMS 0.001296804 Search for a local minimum. Step number 38 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12968D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -2.61D-03 DEPred=-3.83D-03 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 2.2632D+00 1.6741D+00 Trust test= 6.81D-01 RLast= 5.58D-01 DXMaxT set to 1.67D+00 ITU= 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 ITU= 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00274 0.00290 0.00328 0.00335 Eigenvalues --- 0.00414 0.00538 0.00548 0.00684 0.00848 Eigenvalues --- 0.00973 0.01052 0.01138 0.01260 0.01289 Eigenvalues --- 0.01324 0.01440 0.01480 0.01500 0.01512 Eigenvalues --- 0.01521 0.01523 0.01537 0.01549 0.01593 Eigenvalues --- 0.01626 0.01628 0.01666 0.01694 0.01710 Eigenvalues --- 0.01742 0.01820 0.01938 0.02034 0.02092 Eigenvalues --- 0.02211 0.02233 0.02314 0.02758 0.02851 Eigenvalues --- 0.03056 0.03105 0.03171 0.03399 0.03464 Eigenvalues --- 0.03540 0.03751 0.03802 0.03897 0.04284 Eigenvalues --- 0.04330 0.04434 0.04442 0.04573 0.04643 Eigenvalues --- 0.04669 0.04762 0.04817 0.04884 0.04932 Eigenvalues --- 0.04990 0.05031 0.05143 0.05258 0.05308 Eigenvalues --- 0.05472 0.05495 0.05574 0.05601 0.05679 Eigenvalues --- 0.05748 0.05863 0.05992 0.06057 0.06321 Eigenvalues --- 0.06457 0.06486 0.06539 0.06701 0.06722 Eigenvalues --- 0.06883 0.06972 0.07054 0.07114 0.07197 Eigenvalues --- 0.07233 0.07362 0.07500 0.07877 0.07934 Eigenvalues --- 0.08012 0.08065 0.08476 0.08744 0.08959 Eigenvalues --- 0.09077 0.09557 0.10076 0.10164 0.10224 Eigenvalues --- 0.10243 0.10340 0.10381 0.10632 0.10774 Eigenvalues --- 0.10780 0.10829 0.10851 0.11227 0.11427 Eigenvalues --- 0.11831 0.11952 0.12894 0.13546 0.14038 Eigenvalues --- 0.14667 0.15020 0.15156 0.15599 0.15745 Eigenvalues --- 0.15823 0.15892 0.15895 0.15929 0.15974 Eigenvalues --- 0.15981 0.15996 0.15998 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16015 0.16018 0.16026 Eigenvalues --- 0.16036 0.16061 0.16134 0.16335 0.16460 Eigenvalues --- 0.16842 0.16989 0.17413 0.17710 0.17779 Eigenvalues --- 0.18441 0.18985 0.19089 0.19304 0.19607 Eigenvalues --- 0.19821 0.20037 0.20205 0.20333 0.20843 Eigenvalues --- 0.21265 0.22011 0.23145 0.23504 0.23678 Eigenvalues --- 0.23999 0.24064 0.24697 0.24804 0.24867 Eigenvalues --- 0.24913 0.24989 0.24995 0.25045 0.25326 Eigenvalues --- 0.25359 0.25654 0.25840 0.26065 0.26264 Eigenvalues --- 0.26348 0.26433 0.26677 0.26735 0.27151 Eigenvalues --- 0.27343 0.27403 0.28011 0.28669 0.28866 Eigenvalues --- 0.29553 0.30354 0.31045 0.31090 0.31317 Eigenvalues --- 0.31471 0.31482 0.31535 0.31559 0.31588 Eigenvalues --- 0.31617 0.31669 0.31713 0.31761 0.31827 Eigenvalues --- 0.31926 0.31998 0.32027 0.32052 0.32117 Eigenvalues --- 0.32190 0.32805 0.33288 0.33381 0.33489 Eigenvalues --- 0.33614 0.33959 0.34033 0.34152 0.34183 Eigenvalues --- 0.34223 0.34224 0.34240 0.34373 0.34379 Eigenvalues --- 0.34462 0.35601 0.36840 0.38384 0.39533 Eigenvalues --- 0.39713 0.40438 0.40789 0.41152 0.41432 Eigenvalues --- 0.41752 0.42339 0.42590 0.43299 0.43410 Eigenvalues --- 0.43482 0.43934 0.43977 0.44318 0.44346 Eigenvalues --- 0.44704 0.44809 0.45169 0.45322 0.45557 Eigenvalues --- 0.45801 0.46059 0.46459 0.48237 0.49133 Eigenvalues --- 0.51155 0.52160 0.52877 0.54365 0.55541 Eigenvalues --- 0.56523 0.56904 0.57513 0.57621 0.57660 Eigenvalues --- 0.57840 0.58015 0.58223 0.60766 0.76849 Eigenvalues --- 0.86296 0.97353 0.97915 0.98557 1.01197 Eigenvalues --- 1.25205 1.64430 9.01417 RFO step: Lambda=-3.04313614D-03 EMin= 8.76818079D-04 Quartic linear search produced a step of -0.10813. Iteration 1 RMS(Cart)= 0.07767515 RMS(Int)= 0.00119664 Iteration 2 RMS(Cart)= 0.00270530 RMS(Int)= 0.00006736 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00006735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006735 ITry= 1 IFail=0 DXMaxC= 4.50D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53687 -0.00149 -0.00019 -0.00018 -0.00036 2.53651 R2 2.59582 -0.00120 0.00053 -0.00272 -0.00223 2.59359 R3 2.83938 -0.00295 -0.00016 -0.00585 -0.00602 2.83337 R4 2.88758 -0.00042 0.00052 -0.00338 -0.00286 2.88472 R5 2.06030 0.00078 0.00027 0.00127 0.00154 2.06184 R6 2.73241 0.00250 0.00036 0.00542 0.00572 2.73813 R7 2.64055 -0.00050 0.00054 -0.00483 -0.00429 2.63626 R8 2.91762 0.00040 0.00068 -0.00239 -0.00169 2.91593 R9 2.07396 0.00012 0.00006 0.00006 0.00012 2.07408 R10 2.67421 -0.00051 -0.00013 -0.00066 -0.00079 2.67342 R11 2.84598 -0.00075 -0.00001 -0.00349 -0.00345 2.84254 R12 2.07592 0.00007 0.00032 -0.00079 -0.00048 2.07544 R13 2.70117 -0.00070 -0.00019 -0.00079 -0.00098 2.70019 R14 2.04213 0.00139 0.00033 0.00084 0.00116 2.04330 R15 2.71659 -0.00218 0.00072 -0.00629 -0.00557 2.71102 R16 1.83340 -0.00056 0.00005 -0.00127 -0.00121 1.83219 R17 1.83677 -0.00058 -0.00010 -0.00082 -0.00092 1.83585 R18 2.51337 -0.00247 0.00051 -0.00386 -0.00335 2.51002 R19 2.31939 -0.00070 0.00009 -0.00139 -0.00130 2.31810 R20 2.72393 0.00078 -0.00015 0.00251 0.00235 2.72628 R21 2.06444 0.00016 -0.00010 0.00066 0.00056 2.06499 R22 2.06258 0.00031 0.00013 -0.00015 -0.00002 2.06256 R23 2.06017 -0.00008 0.00005 -0.00039 -0.00033 2.05984 R24 2.90361 0.00126 -0.00009 0.00401 0.00391 2.90752 R25 2.07448 -0.00039 0.00027 -0.00265 -0.00238 2.07209 R26 2.68008 -0.00084 0.00038 -0.00024 0.00013 2.68021 R27 2.88678 0.00124 -0.00011 0.00709 0.00698 2.89376 R28 2.91354 0.00156 -0.00033 0.00505 0.00472 2.91826 R29 2.07431 0.00019 0.00022 -0.00054 -0.00032 2.07399 R30 2.68198 -0.00118 -0.00004 -0.00161 -0.00165 2.68033 R31 2.63977 -0.00043 0.00013 -0.00036 -0.00023 2.63954 R32 2.94097 0.00059 0.00037 -0.00063 -0.00025 2.94072 R33 2.07948 0.00019 0.00021 -0.00006 0.00015 2.07963 R34 2.67048 0.00066 -0.00010 0.00126 0.00116 2.67164 R35 2.90357 0.00076 0.00070 0.00145 0.00215 2.90572 R36 2.08042 -0.00071 0.00012 -0.00213 -0.00200 2.07841 R37 2.68395 0.00014 -0.00005 -0.00018 -0.00022 2.68372 R38 2.06776 0.00023 0.00020 0.00001 0.00022 2.06798 R39 2.72771 -0.00054 -0.00013 -0.00051 -0.00064 2.72706 R40 1.85221 0.00006 -0.00002 0.00064 0.00062 1.85283 R41 1.83677 -0.00090 -0.00018 -0.00060 -0.00078 1.83598 R42 2.55481 -0.00139 0.00007 -0.00244 -0.00238 2.55243 R43 2.28140 -0.00048 0.00005 -0.00108 -0.00103 2.28036 R44 2.74189 -0.00094 -0.00032 -0.00025 -0.00057 2.74132 R45 2.91170 0.00125 -0.00008 0.00193 0.00184 2.91354 R46 2.08229 0.00008 0.00019 -0.00044 -0.00024 2.08205 R47 2.69364 0.00001 -0.00010 0.00365 0.00354 2.69719 R48 2.89790 0.00113 -0.00011 0.00510 0.00499 2.90289 R49 2.91307 0.00091 0.00032 -0.00082 -0.00048 2.91259 R50 2.05138 0.00020 0.00059 -0.00205 -0.00146 2.04992 R51 2.73613 -0.00221 0.00004 -0.00064 -0.00060 2.73553 R52 2.65013 -0.00054 0.00020 -0.00064 -0.00044 2.64970 R53 2.95480 0.00052 0.00005 0.00087 0.00091 2.95571 R54 2.08074 0.00000 0.00016 -0.00057 -0.00041 2.08033 R55 2.67879 0.00098 -0.00008 0.00230 0.00222 2.68101 R56 2.90102 -0.00198 -0.00002 -0.00388 -0.00391 2.89710 R57 2.07404 0.00018 0.00016 -0.00024 -0.00007 2.07396 R58 2.69921 -0.00076 -0.00003 -0.00141 -0.00145 2.69776 R59 2.05726 0.00006 0.00019 -0.00045 -0.00026 2.05700 R60 2.72093 -0.00192 -0.00012 -0.00270 -0.00282 2.71811 R61 1.84089 -0.00010 -0.00014 0.00011 -0.00003 1.84086 R62 1.83496 -0.00057 -0.00010 -0.00065 -0.00075 1.83421 R63 2.55824 0.00035 0.00057 -0.00267 -0.00210 2.55614 R64 2.27979 -0.00025 0.00024 -0.00136 -0.00112 2.27867 R65 6.98302 0.00030 -0.00514 0.03456 0.02942 7.01244 R66 2.73084 0.00003 -0.00004 -0.00078 -0.00082 2.73002 R67 2.06759 0.00008 0.00006 -0.00001 0.00005 2.06764 R68 2.06164 0.00006 0.00002 0.00010 0.00012 2.06176 R69 2.05891 -0.00052 -0.00009 -0.00108 -0.00117 2.05774 R70 2.91054 -0.00067 0.00023 -0.00360 -0.00337 2.90716 R71 2.07885 0.00051 0.00012 0.00115 0.00127 2.08011 R72 2.69575 -0.00037 -0.00007 0.00182 0.00179 2.69755 R73 2.89410 -0.00014 0.00007 -0.00109 -0.00102 2.89308 R74 2.89650 0.00016 0.00026 0.00059 0.00085 2.89735 R75 2.06966 0.00019 0.00018 -0.00010 0.00008 2.06975 R76 2.67144 -0.00154 0.00002 -0.00009 -0.00002 2.67142 R77 2.67071 0.00000 -0.00017 -0.00002 -0.00019 2.67052 R78 2.90567 0.00012 0.00004 -0.00367 -0.00367 2.90200 R79 2.05531 0.00169 0.00021 0.00366 0.00387 2.05918 R80 2.70066 -0.00237 -0.00018 -0.00227 -0.00245 2.69821 R81 2.91038 0.00122 -0.00011 -0.00320 -0.00336 2.90702 R82 2.07468 0.00050 0.00019 0.00086 0.00105 2.07573 R83 2.68987 0.00077 0.00031 -0.00126 -0.00096 2.68891 R84 2.06971 0.00058 0.00012 0.00100 0.00112 2.07083 R85 1.83551 -0.00037 -0.00012 -0.00026 -0.00039 1.83512 R86 1.84037 -0.00043 -0.00007 -0.00054 -0.00061 1.83976 R87 1.84709 0.00018 -0.00031 0.00178 0.00147 1.84856 R88 2.51962 0.00029 0.00019 -0.00023 -0.00004 2.51958 R89 2.29166 -0.00025 0.00006 -0.00063 -0.00057 2.29109 R90 2.73001 -0.00036 -0.00020 0.00014 -0.00007 2.72994 R91 2.06460 0.00003 0.00003 -0.00001 0.00001 2.06462 R92 2.05831 0.00002 0.00003 -0.00010 -0.00007 2.05824 R93 2.06417 0.00003 0.00002 -0.00004 -0.00002 2.06416 R94 2.06049 -0.00001 -0.00002 0.00037 0.00035 2.06084 R95 2.06115 0.00040 -0.00001 0.00138 0.00137 2.06252 R96 2.06380 0.00006 0.00006 -0.00016 -0.00011 2.06369 A1 2.14048 0.00229 -0.00017 0.01113 0.01073 2.15120 A2 2.24960 -0.00553 0.00017 -0.01176 -0.01144 2.23815 A3 1.88745 0.00330 0.00032 0.00088 0.00134 1.88879 A4 1.93510 0.00043 0.00010 -0.00755 -0.00746 1.92764 A5 1.90784 -0.00011 -0.00062 0.00436 0.00358 1.91142 A6 1.98217 -0.00228 0.00073 -0.01436 -0.01367 1.96849 A7 1.90826 -0.00095 -0.00053 0.00959 0.00908 1.91734 A8 1.98272 0.00013 -0.00040 0.00140 0.00080 1.98352 A9 1.73603 0.00299 0.00066 0.00987 0.01068 1.74671 A10 1.89229 0.00022 -0.00032 0.00458 0.00423 1.89652 A11 1.89555 0.00005 0.00069 -0.00674 -0.00602 1.88953 A12 1.95965 -0.00058 -0.00048 0.00020 -0.00028 1.95937 A13 1.90143 -0.00051 -0.00023 -0.00248 -0.00265 1.89877 A14 1.91338 0.00073 0.00077 0.00161 0.00233 1.91571 A15 1.90073 0.00006 -0.00042 0.00262 0.00219 1.90292 A16 1.94106 0.00033 0.00056 -0.00630 -0.00587 1.93519 A17 1.87373 0.00012 0.00014 -0.00434 -0.00422 1.86951 A18 1.95267 -0.00038 -0.00036 0.00372 0.00342 1.95609 A19 1.89797 0.00005 0.00011 -0.00082 -0.00069 1.89728 A20 1.85925 -0.00047 -0.00042 0.00006 -0.00033 1.85892 A21 1.93932 0.00038 0.00000 0.00768 0.00766 1.94698 A22 2.12661 -0.00079 -0.00008 -0.00343 -0.00367 2.12294 A23 2.11415 -0.00079 0.00030 -0.00387 -0.00348 2.11067 A24 2.04243 0.00157 -0.00023 0.00729 0.00714 2.04957 A25 2.04492 -0.00155 0.00007 0.00177 0.00132 2.04624 A26 2.23023 -0.00824 -0.00080 0.00172 0.00092 2.23114 A27 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-1.05890 -0.00067 0.02229 -0.13224 -0.10999 -1.16889 D110 3.00042 0.00013 0.02222 -0.13752 -0.11529 2.88513 D111 1.01550 -0.00124 0.02217 -0.14215 -0.11995 0.89555 D112 2.00549 -0.00065 0.00026 0.01425 0.01453 2.02002 D113 -2.32430 0.00025 0.00045 0.01845 0.01887 -2.30543 D114 -0.16966 -0.00172 0.00039 0.01195 0.01235 -0.15731 D115 3.07869 0.00030 0.00022 0.00247 0.00279 3.08148 D116 -0.07769 0.00022 -0.00067 0.02178 0.02101 -0.05668 D117 -3.07947 -0.00010 0.00039 -0.00609 -0.00570 -3.08517 D118 -0.99984 -0.00001 0.00038 -0.00452 -0.00414 -1.00398 D119 1.10999 0.00000 0.00058 -0.00528 -0.00470 1.10529 D120 2.69456 -0.00234 -0.00031 0.00774 0.00742 2.70199 D121 0.71593 0.00121 0.00042 0.00973 0.01014 0.72607 D122 -1.42085 0.00011 -0.00004 0.00997 0.00992 -1.41093 D123 0.63221 -0.00254 -0.00064 0.00823 0.00760 0.63981 D124 -1.34642 0.00101 0.00009 0.01022 0.01031 -1.33611 D125 2.79998 -0.00008 -0.00038 0.01047 0.01009 2.81007 D126 -1.51409 -0.00278 0.00038 -0.00854 -0.00814 -1.52222 D127 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-2.94492 0.00005 0.00059 0.00435 0.00493 -2.93999 D146 1.22674 0.00020 0.00061 0.00627 0.00688 1.23362 D147 -2.91610 0.00131 0.00220 0.00207 0.00428 -2.91182 D148 1.28632 0.00066 0.00204 0.00586 0.00790 1.29422 D149 -0.82520 0.00080 0.00206 0.00778 0.00984 -0.81535 D150 0.32119 0.00046 -0.00110 -0.00208 -0.00316 0.31803 D151 -1.79949 -0.00058 -0.00161 -0.00263 -0.00423 -1.80371 D152 2.40200 0.00063 -0.00158 -0.00034 -0.00192 2.40008 D153 -2.34601 -0.00469 0.00004 -0.03483 -0.03479 -2.38080 D154 -0.22939 -0.00295 0.00066 -0.03354 -0.03289 -0.26228 D155 1.81663 -0.00541 0.00053 -0.03628 -0.03576 1.78087 D156 0.25837 -0.00143 0.00006 0.00614 0.00619 0.26457 D157 2.30382 -0.00093 0.00044 0.00829 0.00873 2.31255 D158 -1.86641 0.00018 0.00056 0.01764 0.01821 -1.84820 D159 2.32373 -0.00089 0.00008 -0.00006 0.00001 2.32375 D160 -1.91401 -0.00039 0.00046 0.00209 0.00255 -1.91145 D161 0.19895 0.00072 0.00058 0.01144 0.01203 0.21098 D162 -1.86651 -0.00093 -0.00022 0.00173 0.00151 -1.86500 D163 0.17894 -0.00043 0.00016 0.00389 0.00405 0.18299 D164 2.29189 0.00069 0.00029 0.01323 0.01352 2.30542 D165 0.84491 0.00046 0.00051 0.00225 0.00276 0.84767 D166 3.00150 -0.00021 0.00035 0.00587 0.00623 3.00773 D167 -1.22068 0.00027 0.00036 0.00723 0.00759 -1.21309 D168 -1.26130 -0.00228 0.00100 -0.01720 -0.01620 -1.27750 D169 0.75356 0.00053 0.00014 -0.01110 -0.01097 0.74258 D170 2.88256 -0.00004 0.00062 -0.01086 -0.01025 2.87231 D171 3.00536 -0.00221 0.00019 -0.02194 -0.02173 2.98363 D172 -1.26297 0.00061 -0.00067 -0.01584 -0.01650 -1.27947 D173 0.86604 0.00003 -0.00019 -0.01559 -0.01578 0.85026 D174 0.92258 -0.00202 0.00020 -0.02124 -0.02104 0.90154 D175 2.93743 0.00080 -0.00066 -0.01514 -0.01581 2.92162 D176 -1.21674 0.00023 -0.00018 -0.01490 -0.01509 -1.23183 D177 -1.26530 -0.00065 0.00052 -0.01456 -0.01405 -1.27935 D178 2.86538 0.00010 0.00102 -0.01147 -0.01045 2.85493 D179 0.80303 0.00018 0.00102 -0.00637 -0.00533 0.79770 D180 -2.88823 -0.00266 -0.00115 0.02504 0.02391 -2.86432 D181 -0.82078 -0.00339 -0.00281 0.00558 0.00274 -0.81804 D182 1.34946 -0.00260 -0.00207 0.01743 0.01537 1.36483 D183 0.54201 0.00148 0.00057 0.02022 0.02085 0.56286 D184 -2.60841 0.00133 -0.00040 0.02772 0.02733 -2.58108 D185 1.98861 -0.00043 0.00146 0.00900 0.01040 1.99900 D186 1.50051 -0.00015 -0.00136 -0.00956 -0.01092 1.48959 D187 -2.73951 -0.00053 -0.00154 -0.01161 -0.01315 -2.75266 D188 -0.64802 -0.00063 -0.00129 -0.01369 -0.01499 -0.66300 D189 -2.98751 -0.00187 -0.00339 -0.02939 -0.03276 -3.02028 D190 1.11696 0.00079 -0.00174 -0.01274 -0.01450 1.10246 D191 -0.94658 -0.00029 -0.00224 -0.01763 -0.01987 -0.96645 D192 1.19227 -0.00251 -0.00339 -0.03344 -0.03677 1.15550 D193 -0.98644 0.00015 -0.00174 -0.01680 -0.01851 -1.00494 D194 -3.04998 -0.00093 -0.00223 -0.02168 -0.02388 -3.07386 D195 -0.96263 -0.00169 -0.00296 -0.02734 -0.03028 -0.99292 D196 -3.14134 0.00096 -0.00131 -0.01070 -0.01202 3.12983 D197 1.07830 -0.00012 -0.00181 -0.01558 -0.01739 1.06091 D198 1.01257 -0.00064 -0.00007 -0.00624 -0.00633 1.00624 D199 -1.07108 -0.00073 -0.00030 -0.00754 -0.00782 -1.07890 D200 -3.10429 -0.00081 0.00006 -0.01548 -0.01542 -3.11971 D201 2.62139 0.00018 -0.00220 0.02539 0.02315 2.64454 D202 -0.55804 -0.00065 0.00481 -0.04555 -0.04073 -0.59877 D203 -1.62288 0.00019 -0.00154 0.02532 0.02376 -1.59913 D204 1.48087 -0.00064 0.00548 -0.04562 -0.04012 1.44074 D205 0.44557 0.00071 -0.00187 0.03374 0.03187 0.47744 D206 -2.73387 -0.00012 0.00515 -0.03720 -0.03201 -2.76588 D207 2.98352 0.00028 -0.00028 0.00514 0.00484 2.98836 D208 0.91952 -0.00008 -0.00032 0.00468 0.00437 0.92389 D209 -1.11706 0.00024 -0.00019 0.00335 0.00315 -1.11391 D210 0.96497 0.00039 -0.00052 0.00322 0.00265 0.96763 D211 -1.09902 0.00003 -0.00057 0.00276 0.00219 -1.09684 D212 -3.13561 0.00035 -0.00044 0.00143 0.00096 -3.13464 D213 -1.19438 0.00054 0.00021 0.00641 0.00660 -1.18778 D214 3.02480 0.00018 0.00016 0.00595 0.00613 3.03094 D215 0.98822 0.00050 0.00029 0.00462 0.00491 0.99313 D216 -0.98233 0.00038 0.00124 0.01310 0.01435 -0.96798 D217 -3.07380 0.00044 0.00071 0.01260 0.01332 -3.06048 D218 1.09944 0.00014 0.00084 0.00907 0.00991 1.10934 D219 -2.96438 -0.00003 -0.00015 -0.00088 -0.00106 -2.96544 D220 -0.85461 0.00000 0.00043 -0.00154 -0.00112 -0.85573 D221 1.19108 0.00004 0.00004 0.00158 0.00165 1.19273 D222 -1.01618 -0.00002 -0.00138 -0.02534 -0.02665 -1.04283 D223 0.99087 -0.00025 -0.00144 -0.02323 -0.02466 0.96620 D224 3.09081 -0.00111 -0.00076 -0.02552 -0.02626 3.06456 D225 1.03973 0.00044 -0.00136 -0.02397 -0.02531 1.01443 D226 3.04678 0.00020 -0.00141 -0.02186 -0.02332 3.02346 D227 -1.13646 -0.00065 -0.00074 -0.02415 -0.02491 -1.16137 D228 3.08030 0.00030 -0.00101 -0.02711 -0.02808 3.05222 D229 -1.19584 0.00007 -0.00107 -0.02500 -0.02609 -1.22193 D230 0.90411 -0.00079 -0.00039 -0.02729 -0.02768 0.87642 D231 -0.81911 -0.00010 0.00014 -0.00540 -0.00521 -0.82432 D232 1.33492 -0.00001 -0.00015 -0.00930 -0.00950 1.32542 D233 -2.87782 -0.00001 0.00023 -0.00991 -0.00968 -2.88750 D234 -1.05326 0.00131 0.00365 0.05325 0.05687 -0.99639 D235 1.00807 0.00016 0.00239 0.03236 0.03473 1.04280 D236 3.06686 0.00015 0.00279 0.03778 0.04054 3.10740 D237 -3.09111 0.00108 0.00370 0.04969 0.05341 -3.03769 D238 -1.02978 -0.00007 0.00245 0.02881 0.03128 -0.99851 D239 1.02901 -0.00009 0.00285 0.03422 0.03709 1.06610 D240 1.12563 0.00037 0.00318 0.04900 0.05215 1.17778 D241 -3.09623 -0.00077 0.00192 0.02812 0.03002 -3.06622 D242 -1.03744 -0.00079 0.00232 0.03353 0.03583 -1.00161 D243 -1.47965 0.00025 0.00069 -0.01537 -0.01475 -1.49441 D244 2.64531 0.00119 0.00159 -0.00560 -0.00394 2.64136 D245 0.61436 0.00007 0.00121 -0.01170 -0.01048 0.60387 D246 3.09570 -0.00041 0.00388 -0.03759 -0.03372 3.06198 D247 -0.00662 0.00043 -0.00339 0.03611 0.03273 0.02611 D248 1.07370 0.00005 0.00011 -0.00062 -0.00050 1.07319 D249 -3.12303 -0.00002 0.00000 -0.00076 -0.00076 -3.12379 D250 -1.03304 -0.00007 -0.00013 -0.00059 -0.00072 -1.03375 Item Value Threshold Converged? Maximum Force 0.008237 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.450075 0.001800 NO RMS Displacement 0.076854 0.001200 NO Predicted change in Energy=-1.850637D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:19:14 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.381443 0.001499 2.480488 2 6 0 -4.219360 -0.468594 0.271282 3 6 0 -5.554230 0.119592 0.721222 4 6 0 -5.826703 -0.327599 2.172693 5 6 0 -4.597663 -0.162707 3.024106 6 1 0 -6.343330 -0.282937 0.073212 7 1 0 -6.618788 0.322496 2.567899 8 1 0 -4.729196 -0.179144 4.097215 9 1 0 -4.249955 -1.558478 0.312176 10 8 0 -3.159473 0.026411 1.126318 11 8 0 -3.794991 0.033497 -0.959158 12 8 0 -5.570497 1.532150 0.644852 13 1 0 -4.674627 1.840666 0.439269 14 8 0 -6.192194 -1.706776 2.250059 15 1 0 -7.119990 -1.788939 1.973958 16 6 0 -2.091295 0.323953 3.173021 17 8 0 -1.816193 -0.086730 4.405860 18 8 0 -1.254023 1.008006 2.593538 19 6 0 -2.552325 -1.080715 5.148456 20 1 0 -3.310667 -0.594382 5.766917 21 1 0 -3.008573 -1.818013 4.485501 22 1 0 -1.812191 -1.555637 5.792502 23 6 0 -2.740770 0.112978 -3.011490 24 6 0 -1.289710 -1.252085 -1.591741 25 6 0 -2.092390 -2.493337 -2.038709 26 6 0 -3.575699 -2.115998 -2.319861 27 6 0 -3.861117 -0.607134 -2.241082 28 1 0 -2.697078 -0.278630 -4.034748 29 1 0 -2.073345 -3.181690 -1.180287 30 1 0 -3.745955 -2.376391 -3.374791 31 1 0 -4.832842 -0.400155 -2.699842 32 1 0 -1.584881 -1.058933 -0.552465 33 8 0 -1.495540 -0.077573 -2.359810 34 8 0 0.093872 -1.420071 -1.499581 35 8 0 -1.576244 -3.124971 -3.193429 36 1 0 -0.747071 -3.578516 -2.932473 37 8 0 -4.508195 -2.786131 -1.484252 38 1 0 -4.492055 -3.732512 -1.703416 39 6 0 -3.051171 1.606541 -3.145015 40 8 0 -2.263294 2.415417 -2.403848 41 8 0 -3.933860 2.003076 -3.865975 42 6 0 1.912527 -0.308777 -2.687155 43 6 0 2.625888 -1.147797 -0.515611 44 6 0 2.937013 -2.411801 -1.340854 45 6 0 1.853850 -2.723869 -2.425185 46 6 0 0.946874 -1.510382 -2.660086 47 1 0 2.799668 -0.618397 -3.262499 48 1 0 2.966729 -3.251402 -0.629460 49 1 0 2.405719 -2.926617 -3.351913 50 1 0 0.365052 -1.590059 -3.576606 51 1 0 1.787993 -1.336345 0.147038 52 8 0 2.293179 -0.008743 -1.344679 53 8 0 3.768584 -0.777140 0.207515 54 8 0 4.175709 -2.269461 -2.017736 55 1 0 4.815615 -1.955032 -1.353954 56 8 0 1.008602 -3.825867 -2.094763 57 1 0 1.516351 -4.646752 -2.196943 58 6 0 1.379118 0.956419 -3.375987 59 8 0 2.001382 2.131962 -3.129916 60 8 0 0.430400 0.933006 -4.119890 61 6 0 3.417224 2.239138 -2.863526 62 1 0 3.947053 2.297129 -3.819077 63 1 0 3.545542 3.179698 -2.325712 64 1 0 3.791023 1.415201 -2.257621 65 6 0 4.963485 0.328781 1.929139 66 6 0 4.088786 2.498005 1.378021 67 6 0 2.722219 1.887901 1.044835 68 6 0 2.521629 0.626954 1.898100 69 6 0 3.642038 -0.379251 1.583945 70 1 0 4.957900 0.537978 3.009812 71 1 0 2.720729 1.606644 -0.007910 72 1 0 2.644623 0.893070 2.956684 73 1 0 3.529534 -1.269769 2.212579 74 1 0 4.341145 3.308108 0.685453 75 8 0 5.119137 1.546505 1.200703 76 8 0 3.986744 2.977943 2.703285 77 1 0 4.771728 3.513602 2.903069 78 8 0 1.649530 2.817195 1.201214 79 1 0 1.772217 3.256344 2.061397 80 8 0 1.228633 0.061911 1.714895 81 1 0 0.604504 0.509554 2.320688 82 6 0 6.158939 -0.591784 1.669770 83 8 0 7.267589 0.082118 1.362438 84 8 0 6.095117 -1.789602 1.846000 85 6 0 8.457469 -0.722126 1.206502 86 1 0 8.327039 -1.435072 0.388970 87 1 0 9.254443 -0.015310 0.979472 88 1 0 8.670366 -1.267202 2.128833 89 6 0 -2.522391 3.828381 -2.605743 90 1 0 -1.783982 4.351655 -1.997271 91 1 0 -2.399026 4.082561 -3.659979 92 1 0 -3.536979 4.076791 -2.287164 93 19 0 -0.445316 1.520448 -0.194241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760664 0.0384757 0.0337627 Leave Link 202 at Thu Oct 23 09:19:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9378.9144529214 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:19:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.84D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 793 801 814 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:19:17 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:19:18 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.008894 -0.003521 0.009179 Rot= 0.999999 -0.000653 -0.000722 -0.000316 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83363382865 Leave Link 401 at Thu Oct 23 09:19:38 2014, MaxMem= 1048576000 cpu: 159.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03175580997 DIIS: error= 2.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03175580997 IErMin= 1 ErrMin= 2.61D-03 ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.58D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.918 Goal= None Shift= 0.000 GapD= 0.918 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.53D-04 MaxDP=2.55D-02 OVMax= 2.00D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.53D-04 CP: 1.00D+00 E= -3496.05996212639 Delta-E= -0.028206316420 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05996212639 IErMin= 2 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 1.58D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.407D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.405D-01 0.104D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=3.63D-03 DE=-2.82D-02 OVMax= 8.19D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.79D-05 CP: 9.99D-01 1.05D+00 E= -3496.05988810625 Delta-E= 0.000074020132 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05996212639 IErMin= 2 ErrMin= 3.51D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-04 BMatP= 3.94D-04 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.441D-01 0.624D+00 0.420D+00 Coeff-En: 0.000D+00 0.544D+00 0.456D+00 Coeff: -0.147D-01 0.570D+00 0.444D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=3.57D-03 DE= 7.40D-05 OVMax= 7.03D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.07D+00 4.31D-01 E= -3496.06039712832 Delta-E= -0.000509022062 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06039712832 IErMin= 4 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-05 BMatP= 3.94D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.202D-01 0.231D+00 0.282D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.897D-01 0.910D+00 Coeff: -0.202D-01 0.231D+00 0.281D+00 0.508D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.64D-03 DE=-5.09D-04 OVMax= 2.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.42D-06 CP: 1.00D+00 1.07D+00 5.11D-01 5.70D-01 E= -3496.06045659349 Delta-E= -0.000059465174 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06045659349 IErMin= 5 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-06 BMatP= 8.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.686D-01 0.126D+00 0.325D+00 0.488D+00 Coeff: -0.711D-02 0.686D-01 0.126D+00 0.325D+00 0.488D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=4.35D-04 DE=-5.95D-05 OVMax= 6.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.07D+00 5.18D-01 6.57D-01 6.48D-01 E= -3496.06046323896 Delta-E= -0.000006645467 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06046323896 IErMin= 6 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 8.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.504D-02 0.295D-01 0.106D+00 0.257D+00 0.603D+00 Coeff: -0.103D-02 0.504D-02 0.295D-01 0.106D+00 0.257D+00 0.603D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=1.07D-04 DE=-6.65D-06 OVMax= 1.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 1.00D+00 1.07D+00 5.22D-01 6.65D-01 6.93D-01 CP: 7.11D-01 E= -3496.06046361454 Delta-E= -0.000000375587 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06046361454 IErMin= 7 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 5.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.555D-02 0.209D-02 0.227D-01 0.917D-01 0.350D+00 Coeff-Com: 0.538D+00 Coeff: 0.231D-03-0.555D-02 0.209D-02 0.227D-01 0.917D-01 0.350D+00 Coeff: 0.538D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=4.75D-05 DE=-3.76D-07 OVMax= 5.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.07D+00 5.22D-01 6.68D-01 7.06D-01 CP: 7.49D-01 6.09D-01 E= -3496.06046367722 Delta-E= -0.000000062673 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06046367722 IErMin= 8 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.416D-02-0.194D-02 0.284D-02 0.291D-01 0.152D+00 Coeff-Com: 0.330D+00 0.492D+00 Coeff: 0.258D-03-0.416D-02-0.194D-02 0.284D-02 0.291D-01 0.152D+00 Coeff: 0.330D+00 0.492D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.66D-05 DE=-6.27D-08 OVMax= 2.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.46D-08 CP: 1.00D+00 1.07D+00 5.22D-01 6.68D-01 7.08D-01 CP: 7.65D-01 6.64D-01 6.54D-01 E= -3496.06046368604 Delta-E= -0.000000008824 Rises=F Damp=F DIIS: error= 7.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06046368604 IErMin= 9 ErrMin= 7.11D-07 ErrMax= 7.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.152D-02-0.146D-02-0.207D-02 0.190D-02 0.312D-01 Coeff-Com: 0.105D+00 0.291D+00 0.576D+00 Coeff: 0.111D-03-0.152D-02-0.146D-02-0.207D-02 0.190D-02 0.312D-01 Coeff: 0.105D+00 0.291D+00 0.576D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=4.10D-06 DE=-8.82D-09 OVMax= 7.26D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.00D+00 1.07D+00 5.22D-01 6.68D-01 7.09D-01 CP: 7.68D-01 6.79D-01 7.13D-01 7.18D-01 E= -3496.06046368751 Delta-E= -0.000000001466 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06046368751 IErMin=10 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-04-0.241D-03-0.446D-03-0.122D-02-0.217D-02-0.170D-02 Coeff-Com: 0.137D-01 0.830D-01 0.278D+00 0.631D+00 Coeff: 0.234D-04-0.241D-03-0.446D-03-0.122D-02-0.217D-02-0.170D-02 Coeff: 0.137D-01 0.830D-01 0.278D+00 0.631D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.57D-06 DE=-1.47D-09 OVMax= 2.82D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.07D+00 5.22D-01 6.68D-01 7.09D-01 CP: 7.68D-01 6.82D-01 7.36D-01 7.67D-01 7.64D-01 E= -3496.06046368721 Delta-E= 0.000000000295 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06046368751 IErMin=11 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-06 0.457D-04-0.983D-04-0.515D-03-0.165D-02-0.526D-02 Coeff-Com: -0.502D-02 0.152D-01 0.105D+00 0.415D+00 0.477D+00 Coeff: 0.764D-06 0.457D-04-0.983D-04-0.515D-03-0.165D-02-0.526D-02 Coeff: -0.502D-02 0.152D-01 0.105D+00 0.415D+00 0.477D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=8.08D-07 DE= 2.95D-10 OVMax= 1.24D-06 SCF Done: E(RB3LYP) = -3496.06046369 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0075 KE= 3.470013064081D+03 PE=-2.692940621129D+04 EE= 1.058441823061D+04 Leave Link 502 at Thu Oct 23 09:25:21 2014, MaxMem= 1048576000 cpu: 2737.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:25:22 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:25:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:26:56 2014, MaxMem= 1048576000 cpu: 753.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.36158727D-01-3.70857492D-01 2.14001825D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236858 -0.000742422 -0.002818866 2 6 -0.000524699 -0.000407518 -0.000611030 3 6 0.000117460 -0.000159997 -0.000214227 4 6 0.000239690 -0.000347672 0.000532470 5 6 0.000876971 0.000892635 0.000684247 6 1 -0.000152877 -0.000250472 -0.000572536 7 1 -0.000472904 -0.000202843 0.000313248 8 1 0.000350405 0.000150846 0.000425135 9 1 0.000583446 -0.000224968 0.000275076 10 8 -0.000347231 -0.001834259 0.001206470 11 8 -0.000710338 0.002893496 -0.000254003 12 8 0.000349438 0.000086173 0.001750558 13 1 -0.000345710 -0.000113380 -0.001318550 14 8 -0.000338925 0.000926075 -0.000747722 15 1 -0.000013360 -0.000167893 0.000092042 16 6 0.000097971 0.002521480 0.000556157 17 8 -0.000021453 0.000022912 0.001091006 18 8 0.001281074 -0.000305315 -0.001848178 19 6 0.000311898 -0.000747415 -0.000358981 20 1 -0.000070922 0.000036231 -0.000209641 21 1 -0.000172263 0.000055628 0.000199618 22 1 -0.000128507 -0.000324537 0.000124894 23 6 0.000125835 0.000081025 -0.000098386 24 6 0.000736526 -0.000639340 0.000603959 25 6 0.000917075 0.000609289 0.000489257 26 6 -0.000448915 0.001351483 -0.000720847 27 6 0.001163427 0.000350274 0.000825229 28 1 0.000223977 -0.000110081 -0.000734090 29 1 -0.000018721 0.000371417 -0.000032731 30 1 0.000010411 -0.000350097 0.000314420 31 1 -0.000375945 -0.000181404 -0.000287518 32 1 -0.000468019 -0.000303556 0.000216964 33 8 -0.000479182 0.001207162 -0.000433781 34 8 0.002918186 -0.000004621 0.000483791 35 8 0.000688716 0.000001085 -0.000222267 36 1 -0.000071436 0.001318177 0.000322632 37 8 -0.000019318 -0.001576686 0.000068631 38 1 -0.000143072 0.000797049 -0.000020584 39 6 0.000973424 -0.001282032 -0.001176908 40 8 0.000099691 0.000913950 0.001099175 41 8 -0.001520488 -0.000713875 -0.000068305 42 6 -0.000927750 0.000481029 -0.000008671 43 6 -0.000587151 0.000167402 -0.000195548 44 6 -0.000074888 -0.000575617 0.000199624 45 6 -0.000516159 -0.000227216 -0.000093649 46 6 -0.001488854 0.000665588 0.001315405 47 1 0.000399839 0.000201128 -0.000041278 48 1 0.000178933 -0.000143191 0.000060711 49 1 0.000128108 -0.000269456 -0.000137223 50 1 -0.000063015 -0.000073680 -0.000576132 51 1 -0.001353459 -0.000191151 0.000758736 52 8 -0.000715475 -0.000733888 -0.002243841 53 8 0.000154766 -0.000125865 -0.000507396 54 8 -0.000303818 0.000055013 -0.000065139 55 1 -0.000294965 -0.000114414 -0.000207166 56 8 0.000785492 -0.000916111 0.000116651 57 1 0.000185978 0.000047325 0.000075968 58 6 0.000489970 -0.000828065 -0.001015390 59 8 -0.000247900 0.001315256 0.002961871 60 8 -0.000842706 -0.001282713 -0.001142811 61 6 -0.000455888 -0.000020777 -0.000787754 62 1 0.000284666 -0.000357634 0.000190511 63 1 0.000141849 0.000168557 -0.000276559 64 1 0.000043852 -0.000730651 0.000227229 65 6 -0.000518099 -0.000680222 -0.001522241 66 6 -0.000270758 -0.000745680 -0.000244178 67 6 0.000708519 0.000145215 -0.001011821 68 6 0.000003377 -0.000226621 0.000024951 69 6 0.000270790 0.000681073 -0.000175844 70 1 0.000867473 0.000023977 -0.000207925 71 1 0.000002943 0.000779114 0.001438584 72 1 0.000198869 0.000025510 0.000004463 73 1 0.000005696 -0.000148840 -0.000237857 74 1 0.000171952 0.000149324 -0.000055517 75 8 -0.000115703 0.000913271 0.000496040 76 8 0.000340348 0.000391645 0.000264716 77 1 -0.000085084 -0.000104754 0.000059037 78 8 0.000912381 0.001389936 0.001591298 79 1 0.000253170 0.000521178 -0.000009229 80 8 -0.002554314 0.001161204 0.000415629 81 1 -0.000505748 -0.002413411 -0.000291351 82 6 0.000976353 0.000845414 0.006615119 83 8 0.000305012 -0.000056244 -0.001937579 84 8 -0.000392668 -0.000576151 -0.002353001 85 6 -0.000289336 0.000122593 -0.000174188 86 1 0.000167711 -0.000023663 -0.000006354 87 1 0.000011237 0.000041154 -0.000060797 88 1 -0.000064920 0.000026669 0.000080370 89 6 0.000555388 -0.000209292 0.000043641 90 1 0.000020897 -0.000071722 0.000007272 91 1 -0.000020594 0.000058053 0.000215204 92 1 -0.000057756 -0.000048960 -0.000025760 93 19 -0.001276755 -0.002076642 -0.000476656 ------------------------------------------------------------------- Cartesian Forces: Max 0.006615119 RMS 0.000869522 Leave Link 716 at Thu Oct 23 09:26:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010413808 RMS 0.001723483 Search for a local minimum. Step number 39 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17235D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 DE= -2.44D-04 DEPred=-1.85D-03 R= 1.32D-01 Trust test= 1.32D-01 RLast= 3.84D-01 DXMaxT set to 1.67D+00 ITU= 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 ITU= 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00278 0.00290 0.00328 0.00335 Eigenvalues --- 0.00406 0.00541 0.00546 0.00673 0.00939 Eigenvalues --- 0.00976 0.01061 0.01135 0.01264 0.01290 Eigenvalues --- 0.01309 0.01435 0.01496 0.01500 0.01516 Eigenvalues --- 0.01522 0.01527 0.01543 0.01554 0.01593 Eigenvalues --- 0.01610 0.01638 0.01693 0.01710 0.01714 Eigenvalues --- 0.01793 0.01918 0.01986 0.02056 0.02179 Eigenvalues --- 0.02233 0.02272 0.02346 0.02747 0.02836 Eigenvalues --- 0.03076 0.03097 0.03224 0.03417 0.03533 Eigenvalues --- 0.03565 0.03755 0.03795 0.03892 0.04294 Eigenvalues --- 0.04354 0.04399 0.04455 0.04593 0.04627 Eigenvalues --- 0.04709 0.04769 0.04828 0.04904 0.04987 Eigenvalues --- 0.05002 0.05032 0.05150 0.05294 0.05403 Eigenvalues --- 0.05439 0.05523 0.05599 0.05682 0.05732 Eigenvalues --- 0.05801 0.05928 0.06028 0.06197 0.06328 Eigenvalues --- 0.06455 0.06499 0.06559 0.06678 0.06740 Eigenvalues --- 0.06881 0.06998 0.07060 0.07167 0.07213 Eigenvalues --- 0.07311 0.07436 0.07561 0.07882 0.07952 Eigenvalues --- 0.08020 0.08165 0.08507 0.08730 0.08923 Eigenvalues --- 0.09071 0.09476 0.10044 0.10145 0.10213 Eigenvalues --- 0.10262 0.10341 0.10371 0.10682 0.10772 Eigenvalues --- 0.10780 0.10852 0.10865 0.11397 0.11488 Eigenvalues --- 0.11814 0.11943 0.12810 0.13664 0.14038 Eigenvalues --- 0.14748 0.14948 0.15233 0.15604 0.15768 Eigenvalues --- 0.15850 0.15882 0.15919 0.15951 0.15974 Eigenvalues --- 0.15978 0.15990 0.15998 0.16001 0.16003 Eigenvalues --- 0.16006 0.16009 0.16017 0.16019 0.16028 Eigenvalues --- 0.16047 0.16077 0.16132 0.16339 0.16433 Eigenvalues --- 0.16825 0.16879 0.17329 0.17723 0.18325 Eigenvalues --- 0.18730 0.18870 0.19176 0.19443 0.19594 Eigenvalues --- 0.19854 0.20084 0.20199 0.20361 0.20962 Eigenvalues --- 0.22033 0.22207 0.23164 0.23622 0.23700 Eigenvalues --- 0.23967 0.24054 0.24692 0.24797 0.24899 Eigenvalues --- 0.24905 0.24969 0.25010 0.25028 0.25334 Eigenvalues --- 0.25386 0.25754 0.25927 0.26118 0.26278 Eigenvalues --- 0.26352 0.26427 0.26676 0.26988 0.27158 Eigenvalues --- 0.27335 0.27585 0.28075 0.28704 0.28825 Eigenvalues --- 0.29676 0.30507 0.31008 0.31140 0.31426 Eigenvalues --- 0.31478 0.31509 0.31549 0.31584 0.31614 Eigenvalues --- 0.31669 0.31710 0.31752 0.31812 0.31878 Eigenvalues --- 0.31926 0.31997 0.32024 0.32060 0.32117 Eigenvalues --- 0.32257 0.32923 0.33250 0.33354 0.33579 Eigenvalues --- 0.33794 0.33968 0.34034 0.34152 0.34182 Eigenvalues --- 0.34224 0.34240 0.34370 0.34374 0.34435 Eigenvalues --- 0.34464 0.35986 0.36649 0.38420 0.39543 Eigenvalues --- 0.39839 0.40407 0.40836 0.41248 0.41340 Eigenvalues --- 0.41748 0.42339 0.42603 0.43315 0.43401 Eigenvalues --- 0.43488 0.43945 0.43956 0.44319 0.44483 Eigenvalues --- 0.44727 0.45013 0.45088 0.45304 0.45558 Eigenvalues --- 0.45798 0.46089 0.46549 0.48203 0.49081 Eigenvalues --- 0.51163 0.52490 0.52905 0.54405 0.55542 Eigenvalues --- 0.56525 0.56913 0.57513 0.57624 0.57661 Eigenvalues --- 0.57846 0.58014 0.58224 0.61410 0.75804 Eigenvalues --- 0.87776 0.97354 0.97868 0.98599 1.01282 Eigenvalues --- 1.26532 1.65318 9.13755 RFO step: Lambda=-2.10247200D-03 EMin= 8.74571335D-04 Quartic linear search produced a step of -0.45428. Iteration 1 RMS(Cart)= 0.07314829 RMS(Int)= 0.00091649 Iteration 2 RMS(Cart)= 0.00294682 RMS(Int)= 0.00001680 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00001675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001675 ITry= 1 IFail=0 DXMaxC= 4.12D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53651 0.00043 0.00016 -0.00193 -0.00176 2.53476 R2 2.59359 -0.00383 0.00101 -0.00130 -0.00027 2.59332 R3 2.83337 0.00117 0.00273 -0.00379 -0.00106 2.83231 R4 2.88472 -0.00038 0.00130 -0.00037 0.00093 2.88565 R5 2.06184 0.00022 -0.00070 0.00170 0.00100 2.06285 R6 2.73813 -0.00160 -0.00260 0.00807 0.00547 2.74361 R7 2.63626 -0.00143 0.00195 -0.00277 -0.00083 2.63544 R8 2.91593 0.00104 0.00077 -0.00040 0.00035 2.91628 R9 2.07408 0.00054 -0.00005 0.00121 0.00116 2.07524 R10 2.67342 -0.00005 0.00036 -0.00023 0.00013 2.67355 R11 2.84254 0.00256 0.00157 -0.00282 -0.00126 2.84128 R12 2.07544 0.00033 0.00022 0.00044 0.00066 2.07610 R13 2.70019 -0.00067 0.00045 -0.00246 -0.00201 2.69818 R14 2.04330 0.00038 -0.00053 0.00204 0.00151 2.04481 R15 2.71102 -0.00071 0.00253 -0.00056 0.00197 2.71299 R16 1.83219 -0.00008 0.00055 -0.00099 -0.00044 1.83175 R17 1.83585 0.00000 0.00042 -0.00071 -0.00029 1.83555 R18 2.51002 0.00107 0.00152 -0.00290 -0.00138 2.50864 R19 2.31810 0.00158 0.00059 -0.00041 0.00018 2.31827 R20 2.72628 0.00059 -0.00107 0.00454 0.00347 2.72975 R21 2.06499 -0.00005 -0.00025 -0.00024 -0.00049 2.06450 R22 2.06256 -0.00008 0.00001 -0.00065 -0.00064 2.06192 R23 2.05984 0.00013 0.00015 -0.00008 0.00008 2.05992 R24 2.90752 -0.00206 -0.00178 0.00116 -0.00061 2.90691 R25 2.07209 0.00073 0.00108 -0.00002 0.00106 2.07316 R26 2.68021 -0.00041 -0.00006 0.00081 0.00075 2.68096 R27 2.89376 -0.00133 -0.00317 0.00309 -0.00008 2.89367 R28 2.91826 -0.00341 -0.00214 -0.00269 -0.00483 2.91343 R29 2.07399 0.00028 0.00014 0.00064 0.00078 2.07478 R30 2.68033 0.00216 0.00075 0.00062 0.00136 2.68169 R31 2.63954 -0.00252 0.00010 -0.00022 -0.00011 2.63943 R32 2.94072 0.00000 0.00011 0.00013 0.00025 2.94097 R33 2.07963 -0.00026 -0.00007 -0.00088 -0.00094 2.07868 R34 2.67164 -0.00044 -0.00053 0.00102 0.00049 2.67213 R35 2.90572 0.00033 -0.00098 0.00121 0.00024 2.90596 R36 2.07841 -0.00022 0.00091 -0.00195 -0.00104 2.07738 R37 2.68372 0.00050 0.00010 -0.00018 -0.00008 2.68364 R38 2.06798 0.00042 -0.00010 0.00080 0.00070 2.06868 R39 2.72706 -0.00400 0.00029 -0.00231 -0.00202 2.72504 R40 1.85283 -0.00058 -0.00028 0.00034 0.00006 1.85289 R41 1.83598 -0.00077 0.00036 -0.00067 -0.00032 1.83567 R42 2.55243 0.00147 0.00108 -0.00049 0.00059 2.55302 R43 2.28036 0.00092 0.00047 -0.00059 -0.00012 2.28025 R44 2.74132 -0.00038 0.00026 0.00051 0.00077 2.74209 R45 2.91354 -0.00455 -0.00083 0.00139 0.00055 2.91409 R46 2.08205 0.00029 0.00011 0.00053 0.00064 2.08269 R47 2.69719 -0.00020 -0.00161 0.00145 -0.00015 2.69704 R48 2.90289 -0.00234 -0.00227 0.00345 0.00118 2.90407 R49 2.91259 0.00169 0.00022 0.00155 0.00175 2.91434 R50 2.04992 0.00154 0.00067 0.00207 0.00274 2.05265 R51 2.73553 0.00079 0.00027 -0.00161 -0.00134 2.73420 R52 2.64970 0.00215 0.00020 -0.00012 0.00008 2.64977 R53 2.95571 -0.00074 -0.00042 -0.00272 -0.00314 2.95258 R54 2.08033 0.00015 0.00019 0.00003 0.00022 2.08054 R55 2.68101 -0.00040 -0.00101 0.00080 -0.00021 2.68080 R56 2.89710 -0.00007 0.00178 -0.00486 -0.00307 2.89403 R57 2.07396 0.00023 0.00003 0.00045 0.00048 2.07444 R58 2.69776 0.00014 0.00066 -0.00036 0.00029 2.69805 R59 2.05700 0.00052 0.00012 0.00055 0.00067 2.05767 R60 2.71811 0.00319 0.00128 -0.00205 -0.00076 2.71735 R61 1.84086 -0.00037 0.00001 -0.00043 -0.00042 1.84044 R62 1.83421 0.00005 0.00034 -0.00062 -0.00028 1.83393 R63 2.55614 0.00065 0.00095 -0.00137 -0.00041 2.55573 R64 2.27867 0.00139 0.00051 -0.00024 0.00027 2.27894 R65 7.01244 -0.00010 -0.01337 0.03998 0.02662 7.03905 R66 2.73002 -0.00017 0.00037 -0.00013 0.00024 2.73026 R67 2.06764 -0.00005 -0.00002 0.00031 0.00028 2.06792 R68 2.06176 0.00003 -0.00005 0.00001 -0.00005 2.06172 R69 2.05774 0.00069 0.00053 -0.00060 -0.00006 2.05767 R70 2.90716 0.00188 0.00153 0.00003 0.00157 2.90873 R71 2.08011 -0.00020 -0.00058 0.00077 0.00019 2.08031 R72 2.69755 0.00006 -0.00081 -0.00051 -0.00132 2.69623 R73 2.89308 -0.00004 0.00046 0.00085 0.00131 2.89440 R74 2.89735 -0.00057 -0.00039 0.00037 -0.00002 2.89734 R75 2.06975 0.00018 -0.00004 0.00040 0.00036 2.07011 R76 2.67142 -0.00051 0.00001 -0.00220 -0.00219 2.66923 R77 2.67052 0.00039 0.00008 -0.00008 0.00001 2.67053 R78 2.90200 0.00166 0.00167 0.00091 0.00257 2.90456 R79 2.05918 -0.00159 -0.00176 0.00214 0.00038 2.05956 R80 2.69821 0.00054 0.00111 -0.00142 -0.00031 2.69790 R81 2.90702 0.00220 0.00153 -0.00134 0.00017 2.90720 R82 2.07573 0.00003 -0.00048 0.00092 0.00045 2.07618 R83 2.68891 0.00326 0.00043 0.00122 0.00166 2.69057 R84 2.07083 -0.00002 -0.00051 0.00112 0.00061 2.07144 R85 1.83512 -0.00012 0.00018 -0.00036 -0.00018 1.83494 R86 1.83976 0.00026 0.00028 -0.00040 -0.00012 1.83964 R87 1.84856 -0.00096 -0.00067 -0.00018 -0.00085 1.84771 R88 2.51958 0.00065 0.00002 0.00000 0.00002 2.51960 R89 2.29109 0.00025 0.00026 -0.00007 0.00019 2.29129 R90 2.72994 -0.00022 0.00003 0.00058 0.00061 2.73056 R91 2.06462 0.00000 -0.00001 -0.00004 -0.00004 2.06458 R92 2.05824 0.00005 0.00003 -0.00008 -0.00005 2.05819 R93 2.06416 0.00004 0.00001 -0.00003 -0.00002 2.06413 R94 2.06084 -0.00002 -0.00016 0.00009 -0.00007 2.06077 R95 2.06252 -0.00020 -0.00062 0.00042 -0.00021 2.06231 R96 2.06369 0.00004 0.00005 -0.00004 0.00001 2.06370 A1 2.15120 -0.00028 -0.00487 0.00944 0.00458 2.15578 A2 2.23815 0.00174 0.00520 -0.01573 -0.01054 2.22761 A3 1.88879 -0.00143 -0.00061 0.00592 0.00529 1.89408 A4 1.92764 0.00024 0.00339 -0.00272 0.00071 1.92836 A5 1.91142 0.00056 -0.00163 0.00214 0.00045 1.91188 A6 1.96849 0.00432 0.00621 -0.01534 -0.00909 1.95940 A7 1.91734 -0.00040 -0.00412 0.00191 -0.00220 1.91514 A8 1.98352 -0.00005 -0.00036 0.00353 0.00323 1.98674 A9 1.74671 -0.00518 -0.00485 0.01227 0.00741 1.75412 A10 1.89652 -0.00078 -0.00192 0.00715 0.00519 1.90171 A11 1.88953 0.00017 0.00274 -0.00659 -0.00383 1.88570 A12 1.95937 0.00049 0.00013 -0.00101 -0.00087 1.95849 A13 1.89877 0.00124 0.00120 -0.00259 -0.00138 1.89740 A14 1.91571 -0.00092 -0.00106 -0.00099 -0.00202 1.91370 A15 1.90292 -0.00016 -0.00099 0.00386 0.00285 1.90577 A16 1.93519 -0.00057 0.00267 -0.00472 -0.00204 1.93315 A17 1.86951 0.00016 0.00192 -0.00231 -0.00037 1.86914 A18 1.95609 -0.00017 -0.00155 0.00032 -0.00125 1.95483 A19 1.89728 -0.00004 0.00032 -0.00004 0.00029 1.89757 A20 1.85892 0.00085 0.00015 0.00242 0.00255 1.86148 A21 1.94698 -0.00026 -0.00348 0.00429 0.00081 1.94779 A22 2.12294 -0.00040 0.00167 -0.00453 -0.00286 2.12008 A23 2.11067 -0.00022 0.00158 -0.00482 -0.00324 2.10743 A24 2.04957 0.00062 -0.00324 0.00935 0.00610 2.05567 A25 2.04624 0.00176 -0.00060 0.00749 0.00694 2.05318 A26 2.23114 0.01041 -0.00042 -0.00243 -0.00284 2.22830 A27 1.89499 -0.00003 0.00209 -0.00302 -0.00093 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-0.00861 -0.01086 -2.95085 D146 1.23362 0.00062 -0.00313 -0.00935 -0.01248 1.22114 D147 -2.91182 -0.00251 -0.00194 -0.01337 -0.01532 -2.92714 D148 1.29422 -0.00142 -0.00359 -0.01054 -0.01412 1.28010 D149 -0.81535 -0.00166 -0.00447 -0.01127 -0.01575 -0.83110 D150 0.31803 -0.00165 0.00144 0.00313 0.00454 0.32257 D151 -1.80371 -0.00040 0.00192 0.00271 0.00462 -1.79909 D152 2.40008 -0.00297 0.00087 0.00068 0.00154 2.40162 D153 -2.38080 0.00478 0.01580 0.00964 0.02544 -2.35537 D154 -0.26228 0.00159 0.01494 0.00596 0.02090 -0.24138 D155 1.78087 0.00416 0.01624 0.00799 0.02425 1.80512 D156 0.26457 0.00259 -0.00281 0.01270 0.00988 0.27445 D157 2.31255 0.00181 -0.00397 0.01299 0.00901 2.32156 D158 -1.84820 0.00121 -0.00827 0.02224 0.01395 -1.83425 D159 2.32375 0.00109 -0.00001 0.00871 0.00870 2.33244 D160 -1.91145 0.00032 -0.00116 0.00899 0.00782 -1.90363 D161 0.21098 -0.00029 -0.00546 0.01824 0.01277 0.22375 D162 -1.86500 0.00103 -0.00069 0.00942 0.00873 -1.85627 D163 0.18299 0.00025 -0.00184 0.00970 0.00786 0.19084 D164 2.30542 -0.00035 -0.00614 0.01895 0.01280 2.31822 D165 0.84767 -0.00031 -0.00125 0.00516 0.00392 0.85159 D166 3.00773 0.00029 -0.00283 0.00495 0.00212 3.00984 D167 -1.21309 0.00000 -0.00345 0.00555 0.00210 -1.21100 D168 -1.27750 0.00647 0.00736 -0.00883 -0.00146 -1.27897 D169 0.74258 -0.00116 0.00499 -0.00806 -0.00308 0.73950 D170 2.87231 0.00091 0.00466 -0.00288 0.00177 2.87409 D171 2.98363 0.00549 0.00987 -0.01203 -0.00216 2.98148 D172 -1.27947 -0.00214 0.00750 -0.01126 -0.00378 -1.28325 D173 0.85026 -0.00006 0.00717 -0.00608 0.00108 0.85134 D174 0.90154 0.00493 0.00956 -0.01641 -0.00685 0.89469 D175 2.92162 -0.00269 0.00718 -0.01564 -0.00847 2.91315 D176 -1.23183 -0.00062 0.00685 -0.01047 -0.00361 -1.23544 D177 -1.27935 -0.00066 0.00638 -0.01412 -0.00773 -1.28708 D178 2.85493 0.00070 0.00475 -0.00516 -0.00040 2.85453 D179 0.79770 0.00018 0.00242 -0.00547 -0.00306 0.79464 D180 -2.86432 -0.00292 -0.01086 -0.02908 -0.03993 -2.90425 D181 -0.81804 -0.00265 -0.00124 -0.02437 -0.02563 -0.84367 D182 1.36483 -0.00159 -0.00698 -0.02643 -0.03342 1.33142 D183 0.56286 0.00131 -0.00947 0.03813 0.02864 0.59149 D184 -2.58108 0.00019 -0.01242 0.03988 0.02746 -2.55362 D185 1.99900 -0.00139 -0.00472 0.01744 0.01274 2.01174 D186 1.48959 -0.00058 0.00496 -0.00770 -0.00274 1.48685 D187 -2.75266 -0.00034 0.00597 -0.01017 -0.00420 -2.75686 D188 -0.66300 -0.00011 0.00681 -0.00839 -0.00158 -0.66458 D189 -3.02028 0.00352 0.01488 0.00243 0.01732 -3.00296 D190 1.10246 -0.00135 0.00659 0.00080 0.00739 1.10986 D191 -0.96645 0.00003 0.00903 0.00242 0.01145 -0.95500 D192 1.15550 0.00365 0.01670 0.00198 0.01869 1.17419 D193 -1.00494 -0.00121 0.00841 0.00035 0.00876 -0.99618 D194 -3.07386 0.00017 0.01085 0.00197 0.01282 -3.06103 D195 -0.99292 0.00314 0.01376 0.00154 0.01531 -0.97761 D196 3.12983 -0.00173 0.00546 -0.00008 0.00538 3.13520 D197 1.06091 -0.00035 0.00790 0.00153 0.00943 1.07035 D198 1.00624 0.00164 0.00288 0.00423 0.00711 1.01335 D199 -1.07890 0.00076 0.00355 0.00312 0.00668 -1.07222 D200 -3.11971 0.00183 0.00700 0.00534 0.01235 -3.10736 D201 2.64454 -0.00078 -0.01052 -0.02641 -0.03693 2.60761 D202 -0.59877 0.00153 0.01850 -0.01636 0.00214 -0.59663 D203 -1.59913 -0.00058 -0.01079 -0.02597 -0.03676 -1.63589 D204 1.44074 0.00172 0.01823 -0.01592 0.00231 1.44305 D205 0.47744 -0.00210 -0.01448 -0.02746 -0.04194 0.43550 D206 -2.76588 0.00021 0.01454 -0.01742 -0.00287 -2.76875 D207 2.98836 -0.00025 -0.00220 -0.00246 -0.00466 2.98370 D208 0.92389 -0.00007 -0.00198 -0.00558 -0.00757 0.91632 D209 -1.11391 0.00025 -0.00143 -0.00544 -0.00687 -1.12078 D210 0.96763 -0.00073 -0.00121 -0.00535 -0.00657 0.96106 D211 -1.09684 -0.00055 -0.00099 -0.00848 -0.00948 -1.10632 D212 -3.13464 -0.00024 -0.00044 -0.00834 -0.00878 3.13976 D213 -1.18778 -0.00037 -0.00300 -0.00216 -0.00516 -1.19295 D214 3.03094 -0.00019 -0.00279 -0.00529 -0.00808 3.02286 D215 0.99313 0.00013 -0.00223 -0.00514 -0.00738 0.98575 D216 -0.96798 0.00008 -0.00652 -0.00202 -0.00854 -0.97651 D217 -3.06048 -0.00029 -0.00605 -0.00332 -0.00937 -3.06985 D218 1.10934 0.00020 -0.00450 -0.00367 -0.00817 1.10118 D219 -2.96544 0.00027 0.00048 -0.00072 -0.00025 -2.96569 D220 -0.85573 0.00010 0.00051 -0.00155 -0.00104 -0.85677 D221 1.19273 -0.00049 -0.00075 -0.00118 -0.00192 1.19081 D222 -1.04283 0.00094 0.01211 0.01244 0.02456 -1.01828 D223 0.96620 -0.00045 0.01120 0.01174 0.02294 0.98914 D224 3.06456 0.00014 0.01193 0.01344 0.02537 3.08993 D225 1.01443 0.00094 0.01150 0.01704 0.02854 1.04297 D226 3.02346 -0.00045 0.01059 0.01634 0.02692 3.05039 D227 -1.16137 0.00015 0.01132 0.01804 0.02936 -1.13201 D228 3.05222 0.00222 0.01276 0.01800 0.03076 3.08298 D229 -1.22193 0.00083 0.01185 0.01729 0.02914 -1.19279 D230 0.87642 0.00142 0.01258 0.01899 0.03158 0.90800 D231 -0.82432 0.00008 0.00237 0.00079 0.00316 -0.82116 D232 1.32542 0.00009 0.00432 -0.00016 0.00415 1.32957 D233 -2.88750 0.00073 0.00440 0.00013 0.00453 -2.88297 D234 -0.99639 -0.00240 -0.02583 -0.01447 -0.04030 -1.03669 D235 1.04280 -0.00098 -0.01578 -0.00952 -0.02531 1.01749 D236 3.10740 -0.00208 -0.01842 -0.01297 -0.03140 3.07601 D237 -3.03769 -0.00095 -0.02426 -0.01447 -0.03872 -3.07641 D238 -0.99851 0.00046 -0.01421 -0.00952 -0.02373 -1.02224 D239 1.06610 -0.00064 -0.01685 -0.01297 -0.02982 1.03628 D240 1.17778 -0.00056 -0.02369 -0.01528 -0.03897 1.13881 D241 -3.06622 0.00085 -0.01364 -0.01034 -0.02398 -3.09020 D242 -1.00161 -0.00025 -0.01628 -0.01379 -0.03006 -1.03168 D243 -1.49441 -0.00026 0.00670 -0.00851 -0.00182 -1.49623 D244 2.64136 -0.00162 0.00179 -0.01021 -0.00841 2.63295 D245 0.60387 -0.00045 0.00476 -0.00849 -0.00372 0.60015 D246 3.06198 0.00124 0.01532 0.00488 0.02019 3.08217 D247 0.02611 -0.00121 -0.01487 -0.00565 -0.02051 0.00560 D248 1.07319 0.00002 0.00023 -0.00072 -0.00049 1.07270 D249 -3.12379 0.00002 0.00035 -0.00096 -0.00061 -3.12441 D250 -1.03375 -0.00006 0.00033 -0.00122 -0.00089 -1.03464 Item Value Threshold Converged? Maximum Force 0.010414 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.412456 0.001800 NO RMS Displacement 0.074171 0.001200 NO Predicted change in Energy=-1.885826D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:26:57 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.307841 0.024062 2.436340 2 6 0 -4.193342 -0.473740 0.243680 3 6 0 -5.521291 0.099537 0.733269 4 6 0 -5.751329 -0.344548 2.193211 5 6 0 -4.506859 -0.145611 3.013182 6 1 0 -6.322521 -0.316518 0.108048 7 1 0 -6.548548 0.291112 2.602305 8 1 0 -4.607871 -0.142426 4.090518 9 1 0 -4.213055 -1.564693 0.276032 10 8 0 -3.113365 0.021900 1.077866 11 8 0 -3.817562 0.046595 -0.994460 12 8 0 -5.555715 1.511711 0.654584 13 1 0 -4.684999 1.825363 0.366391 14 8 0 -6.084613 -1.729898 2.284777 15 1 0 -7.016953 -1.833424 2.032758 16 6 0 -2.015800 0.390510 3.101720 17 8 0 -1.698659 -0.031181 4.319873 18 8 0 -1.214952 1.106515 2.509300 19 6 0 -2.374494 -1.084316 5.041536 20 1 0 -3.113462 -0.650434 5.719180 21 1 0 -2.846955 -1.795068 4.361714 22 1 0 -1.593929 -1.574248 5.623702 23 6 0 -2.732195 0.106811 -3.030853 24 6 0 -1.302134 -1.253647 -1.583920 25 6 0 -2.097815 -2.493755 -2.037705 26 6 0 -3.577135 -2.117002 -2.340556 27 6 0 -3.863238 -0.607662 -2.271551 28 1 0 -2.671432 -0.290751 -4.051543 29 1 0 -2.093897 -3.178273 -1.176657 30 1 0 -3.727199 -2.378316 -3.397748 31 1 0 -4.829321 -0.405748 -2.745125 32 1 0 -1.608872 -1.061802 -0.547317 33 8 0 -1.498572 -0.078789 -2.355243 34 8 0 0.079354 -1.432151 -1.481591 35 8 0 -1.562603 -3.125889 -3.183755 36 1 0 -0.722892 -3.556825 -2.918098 37 8 0 -4.519772 -2.793107 -1.521371 38 1 0 -4.576655 -3.715340 -1.821134 39 6 0 -3.040415 1.599450 -3.178506 40 8 0 -2.263090 2.412388 -2.430104 41 8 0 -3.923078 1.990993 -3.902117 42 6 0 1.884756 -0.328879 -2.694248 43 6 0 2.584899 -1.123389 -0.505205 44 6 0 2.912324 -2.400267 -1.305680 45 6 0 1.833150 -2.743296 -2.382215 46 6 0 0.927155 -1.536518 -2.643399 47 1 0 2.778628 -0.639472 -3.259201 48 1 0 2.950407 -3.225724 -0.578138 49 1 0 2.384540 -2.967060 -3.304685 50 1 0 0.343732 -1.637240 -3.557245 51 1 0 1.740173 -1.306696 0.152596 52 8 0 2.254581 -0.000310 -1.355518 53 8 0 3.720260 -0.742196 0.224049 54 8 0 4.149120 -2.259044 -1.986024 55 1 0 4.785946 -1.927621 -1.327899 56 8 0 0.989510 -3.836768 -2.020201 57 1 0 1.497260 -4.659498 -2.104609 58 6 0 1.339067 0.913389 -3.415809 59 8 0 1.924563 2.108430 -3.174670 60 8 0 0.409204 0.853038 -4.181357 61 6 0 3.336945 2.257780 -2.909537 62 1 0 3.863715 2.324804 -3.866358 63 1 0 3.437492 3.205854 -2.379108 64 1 0 3.734900 1.448289 -2.299618 65 6 0 4.922932 0.318656 1.977960 66 6 0 4.103831 2.520069 1.492513 67 6 0 2.724635 1.958803 1.127115 68 6 0 2.481310 0.664864 1.920193 69 6 0 3.590003 -0.353199 1.602252 70 1 0 4.911938 0.499415 3.063813 71 1 0 2.719797 1.726640 0.062271 72 1 0 2.580433 0.886767 2.991641 73 1 0 3.454415 -1.250155 2.217598 74 1 0 4.380796 3.350448 0.833894 75 8 0 5.112216 1.552554 1.287033 76 8 0 4.004901 2.950081 2.835046 77 1 0 4.801872 3.456877 3.060542 78 8 0 1.680979 2.912464 1.325999 79 1 0 1.818863 3.307528 2.204978 80 8 0 1.185216 0.128904 1.675117 81 1 0 0.544347 0.554147 2.278844 82 6 0 6.105056 -0.617286 1.708615 83 8 0 7.218552 0.041226 1.385785 84 8 0 6.019627 -1.818282 1.851644 85 6 0 8.391372 -0.780714 1.194004 86 1 0 8.231655 -1.481278 0.371013 87 1 0 9.194245 -0.083587 0.958109 88 1 0 8.614906 -1.340182 2.105120 89 6 0 -2.525667 3.824759 -2.634566 90 1 0 -1.796512 4.349727 -2.016538 91 1 0 -2.390451 4.079590 -3.687077 92 1 0 -3.545181 4.068191 -2.328084 93 19 0 -0.529447 1.481534 -0.243935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759899 0.0389273 0.0341240 Leave Link 202 at Thu Oct 23 09:26:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9400.0536641202 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:26:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.79D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 798 804 808 809 811 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:27:00 2014, MaxMem= 1048576000 cpu: 24.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:27:00 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.007797 0.002110 -0.002925 Rot= 0.999999 0.001432 0.000506 0.000068 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83374540314 Leave Link 401 at Thu Oct 23 09:27:21 2014, MaxMem= 1048576000 cpu: 164.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04153396946 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04153396946 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.919 Goal= None Shift= 0.000 GapD= 0.919 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.19D-04 MaxDP=1.57D-02 OVMax= 1.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.19D-04 CP: 1.00D+00 E= -3496.06139208351 Delta-E= -0.019858114047 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06139208351 IErMin= 2 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.229D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.228D-01 0.102D+01 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=4.68D-03 DE=-1.99D-02 OVMax= 9.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.07D-05 CP: 1.00D+00 1.02D+00 E= -3496.06090640754 Delta-E= 0.000485675970 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06139208351 IErMin= 2 ErrMin= 2.86D-04 ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 3.93D-04 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: -0.457D-01 0.679D+00 0.366D+00 Coeff-En: 0.000D+00 0.679D+00 0.321D+00 Coeff: -0.140D-01 0.679D+00 0.335D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=4.13D-03 DE= 4.86D-04 OVMax= 6.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.06D+00 4.59D-01 E= -3496.06182027954 Delta-E= -0.000913871996 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06182027954 IErMin= 4 ErrMin= 9.69D-05 ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 3.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.291D+00 0.173D+00 0.560D+00 Coeff: -0.241D-01 0.291D+00 0.173D+00 0.560D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=6.99D-04 DE=-9.14D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.80D-06 CP: 1.00D+00 1.07D+00 4.55D-01 6.92D-01 E= -3496.06183715645 Delta-E= -0.000016876915 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06183715645 IErMin= 5 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.706D-01 0.461D-01 0.336D+00 0.554D+00 Coeff: -0.734D-02 0.706D-01 0.461D-01 0.336D+00 0.554D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.78D-04 DE=-1.69D-05 OVMax= 3.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.07D+00 4.56D-01 7.80D-01 7.26D-01 E= -3496.06184156137 Delta-E= -0.000004404919 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06184156137 IErMin= 6 ErrMin= 6.71D-06 ErrMax= 6.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 5.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.420D-02 0.437D-02 0.968D-01 0.246D+00 0.650D+00 Coeff: -0.101D-02 0.420D-02 0.437D-02 0.968D-01 0.246D+00 0.650D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=6.20D-05 DE=-4.40D-06 OVMax= 6.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.65D-07 CP: 1.00D+00 1.07D+00 4.58D-01 7.92D-01 7.54D-01 CP: 7.40D-01 E= -3496.06184173682 Delta-E= -0.000000175447 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06184173682 IErMin= 7 ErrMin= 4.67D-06 ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.552D-02-0.260D-02 0.184D-01 0.796D-01 0.379D+00 Coeff-Com: 0.531D+00 Coeff: 0.226D-03-0.552D-02-0.260D-02 0.184D-01 0.796D-01 0.379D+00 Coeff: 0.531D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=3.41D-05 DE=-1.75D-07 OVMax= 3.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.07D+00 4.59D-01 7.94D-01 7.66D-01 CP: 7.87D-01 5.96D-01 E= -3496.06184178155 Delta-E= -0.000000044736 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06184178155 IErMin= 8 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 6.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.395D-02-0.208D-02 0.311D-02 0.284D-01 0.183D+00 Coeff-Com: 0.338D+00 0.453D+00 Coeff: 0.231D-03-0.395D-02-0.208D-02 0.311D-02 0.284D-01 0.183D+00 Coeff: 0.338D+00 0.453D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.47D-05 DE=-4.47D-08 OVMax= 1.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.31D-08 CP: 1.00D+00 1.07D+00 4.59D-01 7.94D-01 7.68D-01 CP: 7.98D-01 6.30D-01 6.01D-01 E= -3496.06184178737 Delta-E= -0.000000005821 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06184178737 IErMin= 9 ErrMin= 5.79D-07 ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-10 BMatP= 8.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-04-0.133D-02-0.755D-03-0.148D-02 0.199D-02 0.388D-01 Coeff-Com: 0.102D+00 0.257D+00 0.604D+00 Coeff: 0.927D-04-0.133D-02-0.755D-03-0.148D-02 0.199D-02 0.388D-01 Coeff: 0.102D+00 0.257D+00 0.604D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=2.98D-06 DE=-5.82D-09 OVMax= 3.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.07D+00 4.59D-01 7.95D-01 7.68D-01 CP: 8.02D-01 6.48D-01 6.60D-01 7.33D-01 E= -3496.06184178839 Delta-E= -0.000000001013 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06184178839 IErMin=10 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-11 BMatP= 7.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.299D-03-0.189D-03-0.102D-02-0.165D-02 0.294D-02 Coeff-Com: 0.211D-01 0.887D-01 0.312D+00 0.578D+00 Coeff: 0.253D-04-0.299D-03-0.189D-03-0.102D-02-0.165D-02 0.294D-02 Coeff: 0.211D-01 0.887D-01 0.312D+00 0.578D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.00D-06 DE=-1.01D-09 OVMax= 1.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 1.07D+00 4.59D-01 7.95D-01 7.68D-01 CP: 8.02D-01 6.50D-01 6.75D-01 7.76D-01 7.14D-01 E= -3496.06184178905 Delta-E= -0.000000000660 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06184178905 IErMin=11 ErrMin= 4.50D-08 ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 6.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-06 0.332D-04 0.496D-05-0.376D-03-0.132D-02-0.443D-02 Coeff-Com: -0.360D-02 0.122D-01 0.924D-01 0.351D+00 0.554D+00 Coeff: 0.712D-06 0.332D-04 0.496D-05-0.376D-03-0.132D-02-0.443D-02 Coeff: -0.360D-02 0.122D-01 0.924D-01 0.351D+00 0.554D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=5.66D-07 DE=-6.60D-10 OVMax= 9.24D-07 SCF Done: E(RB3LYP) = -3496.06184179 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0075 KE= 3.470022418722D+03 PE=-2.697159616411D+04 EE= 1.060545823948D+04 Leave Link 502 at Thu Oct 23 09:33:04 2014, MaxMem= 1048576000 cpu: 2734.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:33:05 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:33:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:34:40 2014, MaxMem= 1048576000 cpu: 757.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-6.71750006D-03-4.86281853D-01 2.08196707D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022313 -0.000164670 -0.002512100 2 6 -0.001142935 -0.000195349 0.000550878 3 6 -0.000463566 -0.000542147 -0.000450046 4 6 0.000001230 0.000506153 0.000283469 5 6 0.000541538 0.000630463 0.000749045 6 1 0.000046772 -0.000358094 -0.000561740 7 1 -0.000266373 -0.000347214 0.000273208 8 1 0.000185837 0.000367284 0.000112121 9 1 0.000590096 0.000089195 0.000042941 10 8 0.000214065 -0.001298948 0.000510077 11 8 -0.001734617 0.002070419 0.000938674 12 8 0.000773076 -0.000220108 0.002599071 13 1 -0.000631131 0.000171997 -0.001891729 14 8 -0.000352404 0.000543162 -0.000681165 15 1 -0.000131997 -0.000253787 0.000069450 16 6 -0.000838050 -0.000354015 0.000231489 17 8 -0.000431368 0.000069022 0.001019048 18 8 -0.000373983 0.000556919 -0.000711506 19 6 0.000405810 -0.000623257 0.000032673 20 1 -0.000045610 0.000261770 -0.000201223 21 1 0.000051108 -0.000012434 0.000171916 22 1 -0.000080223 -0.000252672 0.000117970 23 6 0.000515830 0.000299479 -0.001343858 24 6 0.001248175 -0.002305755 0.000682480 25 6 0.000142042 0.000441698 0.000251502 26 6 0.000358402 0.000895696 -0.000918246 27 6 0.001738822 0.000362560 -0.000198618 28 1 0.000458729 -0.000178504 -0.000254131 29 1 0.000201662 -0.000088425 -0.000238425 30 1 -0.000399697 0.000026215 0.000210028 31 1 -0.000044937 0.000076098 0.000160881 32 1 0.000276432 -0.000065286 -0.000185197 33 8 -0.000425867 0.000972365 -0.000861313 34 8 -0.000178202 0.001482601 0.000118364 35 8 -0.000304114 0.000280305 -0.000547135 36 1 -0.000953726 -0.000117241 0.001341436 37 8 -0.000646714 -0.001337770 -0.000441816 38 1 0.000154253 0.000647890 0.000942583 39 6 -0.000470832 -0.001283216 0.000147783 40 8 0.000218027 0.000824563 0.000423792 41 8 -0.000810183 -0.000788165 -0.000578393 42 6 -0.000707515 0.000717729 0.000528925 43 6 -0.000572808 -0.000915000 0.000879601 44 6 -0.000242430 -0.000538258 0.000235152 45 6 0.001028132 0.000294541 -0.000292612 46 6 -0.000633999 0.000383194 0.000153082 47 1 -0.000011830 -0.000217757 0.000051866 48 1 0.000253250 -0.000007576 0.000093171 49 1 0.000082659 -0.000591938 0.000085360 50 1 0.000165779 0.000503490 -0.000128974 51 1 -0.000041605 0.000083132 0.000134538 52 8 0.000464490 0.001059839 -0.000913613 53 8 0.001177243 0.002186397 -0.000921609 54 8 -0.000263792 0.000076318 0.000126991 55 1 -0.000141103 -0.000036073 -0.000030220 56 8 0.000516005 -0.000481978 -0.000809102 57 1 0.000184127 -0.000142352 -0.000030736 58 6 0.000555675 -0.000697545 -0.000618920 59 8 -0.000376579 0.001008984 0.002750711 60 8 -0.001153612 -0.001511248 -0.001228921 61 6 -0.000607236 0.000103515 -0.000838943 62 1 0.000280199 -0.000391545 0.000264437 63 1 0.000318812 -0.000018868 -0.000041905 64 1 -0.000106823 -0.000814059 0.000584054 65 6 0.000328515 -0.000253705 -0.000539270 66 6 0.000003448 -0.000637230 -0.000580853 67 6 -0.001523843 0.000581693 -0.000094393 68 6 0.000144787 0.000360386 -0.000518888 69 6 0.000080162 -0.001150097 0.000055402 70 1 0.000106205 -0.000040478 -0.000149708 71 1 0.000018004 -0.000038985 0.000227544 72 1 -0.000198341 0.000095420 -0.000007740 73 1 -0.000165974 -0.000082737 -0.000059974 74 1 0.000017260 0.000030648 -0.000024699 75 8 0.000262088 0.000150844 0.000178040 76 8 0.000079433 0.000286949 0.000620595 77 1 -0.000058454 -0.000040751 -0.000054716 78 8 0.000719877 -0.000750145 -0.000638901 79 1 -0.000015568 0.000148539 0.000052215 80 8 -0.000144739 -0.000189918 -0.000090790 81 1 0.000474458 0.000056763 0.000238268 82 6 -0.000490945 0.000194831 0.001423178 83 8 0.000735966 -0.000101391 -0.000493995 84 8 -0.000058275 -0.000225183 -0.000462250 85 6 -0.000636133 0.000352493 0.000035823 86 1 0.000082622 -0.000042580 -0.000010940 87 1 0.000088269 -0.000010335 -0.000024412 88 1 0.000048249 -0.000021301 0.000022497 89 6 0.000628507 -0.000147777 0.000161444 90 1 -0.000052240 0.000022411 -0.000047730 91 1 -0.000010590 0.000076629 0.000182149 92 1 -0.000009674 -0.000040729 -0.000034168 93 19 0.002006818 0.000573996 0.001199698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750711 RMS 0.000660390 Leave Link 716 at Thu Oct 23 09:34:40 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013688787 RMS 0.001183226 Search for a local minimum. Step number 40 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11832D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 DE= -1.38D-03 DEPred=-1.89D-03 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.8154D+00 1.1918D+00 Trust test= 7.31D-01 RLast= 3.97D-01 DXMaxT set to 1.67D+00 ITU= 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 ITU= 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00277 0.00290 0.00331 0.00336 Eigenvalues --- 0.00407 0.00533 0.00543 0.00662 0.00920 Eigenvalues --- 0.00976 0.01052 0.01143 0.01246 0.01301 Eigenvalues --- 0.01322 0.01437 0.01491 0.01500 0.01513 Eigenvalues --- 0.01521 0.01527 0.01547 0.01562 0.01569 Eigenvalues --- 0.01593 0.01642 0.01692 0.01700 0.01711 Eigenvalues --- 0.01792 0.01905 0.01968 0.02054 0.02182 Eigenvalues --- 0.02233 0.02287 0.02422 0.02753 0.02852 Eigenvalues --- 0.03072 0.03118 0.03250 0.03426 0.03497 Eigenvalues --- 0.03554 0.03754 0.03802 0.03909 0.04297 Eigenvalues --- 0.04367 0.04418 0.04461 0.04598 0.04632 Eigenvalues --- 0.04687 0.04770 0.04834 0.04905 0.04983 Eigenvalues --- 0.05011 0.05045 0.05165 0.05295 0.05370 Eigenvalues --- 0.05420 0.05505 0.05602 0.05676 0.05712 Eigenvalues --- 0.05789 0.05924 0.06033 0.06259 0.06326 Eigenvalues --- 0.06474 0.06514 0.06565 0.06679 0.06723 Eigenvalues --- 0.06889 0.07014 0.07064 0.07166 0.07199 Eigenvalues --- 0.07317 0.07405 0.07548 0.07866 0.07950 Eigenvalues --- 0.08026 0.08163 0.08394 0.08745 0.08928 Eigenvalues --- 0.09082 0.09558 0.10080 0.10148 0.10239 Eigenvalues --- 0.10286 0.10343 0.10376 0.10705 0.10780 Eigenvalues --- 0.10786 0.10854 0.10878 0.11271 0.11557 Eigenvalues --- 0.11895 0.12122 0.12883 0.13537 0.14029 Eigenvalues --- 0.14679 0.15037 0.15149 0.15612 0.15746 Eigenvalues --- 0.15836 0.15891 0.15908 0.15934 0.15973 Eigenvalues --- 0.15976 0.15994 0.15997 0.15999 0.16002 Eigenvalues --- 0.16004 0.16007 0.16017 0.16019 0.16030 Eigenvalues --- 0.16040 0.16053 0.16150 0.16353 0.16445 Eigenvalues --- 0.16842 0.17094 0.17422 0.17758 0.18289 Eigenvalues --- 0.18661 0.19108 0.19253 0.19475 0.19804 Eigenvalues --- 0.20027 0.20123 0.20279 0.20689 0.21188 Eigenvalues --- 0.21798 0.23059 0.23302 0.23547 0.23878 Eigenvalues --- 0.24029 0.24233 0.24643 0.24806 0.24893 Eigenvalues --- 0.24913 0.24971 0.24991 0.25028 0.25325 Eigenvalues --- 0.25536 0.25637 0.25900 0.26221 0.26333 Eigenvalues --- 0.26402 0.26440 0.26681 0.27098 0.27162 Eigenvalues --- 0.27374 0.27882 0.28086 0.28764 0.29387 Eigenvalues --- 0.30063 0.30553 0.31059 0.31197 0.31430 Eigenvalues --- 0.31479 0.31510 0.31552 0.31586 0.31613 Eigenvalues --- 0.31647 0.31710 0.31760 0.31808 0.31889 Eigenvalues --- 0.31985 0.32016 0.32037 0.32116 0.32132 Eigenvalues --- 0.32275 0.32990 0.33291 0.33424 0.33585 Eigenvalues --- 0.33664 0.33978 0.34038 0.34152 0.34183 Eigenvalues --- 0.34224 0.34240 0.34257 0.34374 0.34382 Eigenvalues --- 0.34462 0.35788 0.36656 0.38400 0.39558 Eigenvalues --- 0.39841 0.40419 0.40798 0.41245 0.41333 Eigenvalues --- 0.41760 0.42339 0.42537 0.43310 0.43397 Eigenvalues --- 0.43484 0.43926 0.43952 0.44319 0.44483 Eigenvalues --- 0.44722 0.44954 0.45093 0.45338 0.45585 Eigenvalues --- 0.45807 0.46110 0.46328 0.48218 0.49110 Eigenvalues --- 0.51205 0.52337 0.52895 0.54436 0.55541 Eigenvalues --- 0.56517 0.56898 0.57512 0.57614 0.57671 Eigenvalues --- 0.57860 0.58015 0.58223 0.62103 0.75711 Eigenvalues --- 0.87236 0.97401 0.98016 0.98500 1.01212 Eigenvalues --- 1.23126 1.65297 9.44950 RFO step: Lambda=-1.97103236D-03 EMin= 9.28915834D-04 Quartic linear search produced a step of -0.14291. Iteration 1 RMS(Cart)= 0.08245451 RMS(Int)= 0.00096163 Iteration 2 RMS(Cart)= 0.00233406 RMS(Int)= 0.00002817 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00002816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002816 ITry= 1 IFail=0 DXMaxC= 3.80D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53476 -0.00041 0.00025 -0.00203 -0.00175 2.53301 R2 2.59332 -0.00074 0.00004 -0.00451 -0.00446 2.58886 R3 2.83231 -0.00094 0.00015 -0.00187 -0.00171 2.83060 R4 2.88565 0.00054 -0.00013 0.00209 0.00193 2.88758 R5 2.06285 -0.00010 -0.00014 -0.00069 -0.00083 2.06201 R6 2.74361 -0.00068 -0.00078 0.00100 0.00020 2.74381 R7 2.63544 0.00086 0.00012 -0.00054 -0.00043 2.63501 R8 2.91628 -0.00019 -0.00005 0.00168 0.00162 2.91790 R9 2.07524 0.00042 -0.00017 0.00158 0.00142 2.07665 R10 2.67355 -0.00009 -0.00002 0.00071 0.00070 2.67425 R11 2.84128 -0.00016 0.00018 0.00171 0.00191 2.84318 R12 2.07610 0.00009 -0.00009 0.00062 0.00053 2.07663 R13 2.69818 -0.00020 0.00029 -0.00244 -0.00216 2.69602 R14 2.04481 0.00010 -0.00022 0.00130 0.00109 2.04590 R15 2.71299 0.00076 -0.00028 0.00316 0.00288 2.71587 R16 1.83175 0.00005 0.00006 0.00034 0.00040 1.83215 R17 1.83555 0.00014 0.00004 0.00036 0.00040 1.83595 R18 2.50864 0.00120 0.00020 0.00496 0.00516 2.51380 R19 2.31827 0.00042 -0.00003 0.00149 0.00147 2.31974 R20 2.72975 0.00038 -0.00050 0.00415 0.00365 2.73340 R21 2.06450 0.00001 0.00007 -0.00085 -0.00078 2.06372 R22 2.06192 -0.00012 0.00009 -0.00057 -0.00048 2.06144 R23 2.05992 0.00012 -0.00001 0.00052 0.00051 2.06043 R24 2.90691 0.00133 0.00009 -0.00429 -0.00421 2.90270 R25 2.07316 0.00033 -0.00015 0.00180 0.00165 2.07480 R26 2.68096 0.00147 -0.00011 0.00013 0.00005 2.68101 R27 2.89367 -0.00121 0.00001 -0.00946 -0.00944 2.88423 R28 2.91343 0.00030 0.00069 -0.00011 0.00057 2.91399 R29 2.07478 -0.00026 -0.00011 -0.00157 -0.00168 2.07310 R30 2.68169 0.00180 -0.00019 0.00291 0.00273 2.68442 R31 2.63943 0.00180 0.00002 0.00353 0.00355 2.64298 R32 2.94097 0.00066 -0.00004 0.00338 0.00333 2.94430 R33 2.07868 -0.00013 0.00013 -0.00179 -0.00165 2.07703 R34 2.67213 -0.00119 -0.00007 -0.00192 -0.00199 2.67014 R35 2.90596 -0.00026 -0.00003 -0.00045 -0.00048 2.90548 R36 2.07738 -0.00015 0.00015 -0.00176 -0.00161 2.07576 R37 2.68364 0.00094 0.00001 0.00164 0.00165 2.68529 R38 2.06868 -0.00002 -0.00010 -0.00040 -0.00050 2.06817 R39 2.72504 0.00098 0.00029 -0.00011 0.00018 2.72522 R40 1.85289 -0.00040 -0.00001 -0.00068 -0.00069 1.85220 R41 1.83567 -0.00092 0.00005 -0.00112 -0.00107 1.83460 R42 2.55302 0.00128 -0.00008 0.00319 0.00311 2.55613 R43 2.28025 0.00068 0.00002 0.00146 0.00147 2.28172 R44 2.74209 -0.00022 -0.00011 -0.00028 -0.00039 2.74170 R45 2.91409 -0.00008 -0.00008 -0.00457 -0.00465 2.90944 R46 2.08269 0.00002 -0.00009 0.00032 0.00022 2.08291 R47 2.69704 -0.00100 0.00002 -0.00220 -0.00219 2.69485 R48 2.90407 -0.00270 -0.00017 -0.00717 -0.00734 2.89673 R49 2.91434 -0.00026 -0.00025 0.00056 0.00032 2.91466 R50 2.05265 0.00010 -0.00039 0.00118 0.00079 2.05344 R51 2.73420 -0.00022 0.00019 -0.00084 -0.00065 2.73355 R52 2.64977 0.00016 -0.00001 0.00211 0.00210 2.65187 R53 2.95258 0.00024 0.00045 0.00031 0.00076 2.95334 R54 2.08054 0.00007 -0.00003 0.00003 0.00000 2.08055 R55 2.68080 -0.00039 0.00003 -0.00142 -0.00139 2.67941 R56 2.89403 0.00216 0.00044 0.00483 0.00527 2.89930 R57 2.07444 0.00009 -0.00007 0.00023 0.00016 2.07461 R58 2.69805 -0.00015 -0.00004 -0.00004 -0.00008 2.69797 R59 2.05767 -0.00003 -0.00010 -0.00018 -0.00028 2.05739 R60 2.71735 -0.00119 0.00011 -0.00079 -0.00068 2.71667 R61 1.84044 -0.00013 0.00006 -0.00025 -0.00019 1.84024 R62 1.83393 0.00022 0.00004 0.00050 0.00054 1.83447 R63 2.55573 0.00019 0.00006 0.00206 0.00212 2.55785 R64 2.27894 0.00174 -0.00004 0.00216 0.00212 2.28106 R65 7.03905 0.00010 -0.00380 0.00077 -0.00303 7.03602 R66 2.73026 -0.00023 -0.00003 0.00016 0.00013 2.73039 R67 2.06792 -0.00012 -0.00004 -0.00017 -0.00021 2.06771 R68 2.06172 0.00000 0.00001 -0.00016 -0.00015 2.06157 R69 2.05767 0.00089 0.00001 0.00277 0.00278 2.06046 R70 2.90873 -0.00008 -0.00022 0.00091 0.00069 2.90942 R71 2.08031 -0.00015 -0.00003 -0.00100 -0.00102 2.07928 R72 2.69623 -0.00010 0.00019 0.00040 0.00058 2.69681 R73 2.89440 -0.00035 -0.00019 -0.00137 -0.00156 2.89284 R74 2.89734 0.00036 0.00000 0.00055 0.00055 2.89789 R75 2.07011 0.00004 -0.00005 0.00004 -0.00001 2.07010 R76 2.66923 0.00009 0.00031 0.00037 0.00068 2.66991 R77 2.67053 0.00062 0.00000 0.00113 0.00113 2.67166 R78 2.90456 -0.00006 -0.00037 -0.00003 -0.00039 2.90417 R79 2.05956 -0.00022 -0.00005 -0.00215 -0.00221 2.05735 R80 2.69790 -0.00100 0.00004 -0.00104 -0.00099 2.69691 R81 2.90720 0.00001 -0.00002 0.00307 0.00304 2.91024 R82 2.07618 -0.00001 -0.00006 -0.00064 -0.00071 2.07547 R83 2.69057 -0.00027 -0.00024 0.00260 0.00236 2.69293 R84 2.07144 0.00006 -0.00009 0.00001 -0.00007 2.07137 R85 1.83494 -0.00008 0.00003 -0.00001 0.00002 1.83495 R86 1.83964 0.00011 0.00002 0.00064 0.00066 1.84030 R87 1.84771 -0.00014 0.00012 -0.00142 -0.00129 1.84642 R88 2.51960 0.00047 0.00000 0.00088 0.00088 2.52048 R89 2.29129 0.00017 -0.00003 0.00045 0.00042 2.29171 R90 2.73056 -0.00050 -0.00009 -0.00069 -0.00078 2.72978 R91 2.06458 0.00002 0.00001 0.00000 0.00001 2.06458 R92 2.05819 0.00006 0.00001 0.00021 0.00022 2.05840 R93 2.06413 0.00004 0.00000 0.00007 0.00007 2.06420 R94 2.06077 -0.00005 0.00001 -0.00054 -0.00053 2.06024 R95 2.06231 -0.00016 0.00003 -0.00085 -0.00082 2.06149 R96 2.06370 -0.00001 0.00000 -0.00011 -0.00012 2.06358 A1 2.15578 0.00120 -0.00065 0.00474 0.00401 2.15979 A2 2.22761 -0.00208 0.00151 -0.00937 -0.00787 2.21975 A3 1.89408 0.00086 -0.00076 0.00319 0.00243 1.89651 A4 1.92836 0.00001 -0.00010 0.00735 0.00724 1.93560 A5 1.91188 0.00019 -0.00006 0.00735 0.00718 1.91906 A6 1.95940 -0.00033 0.00130 0.00370 0.00502 1.96442 A7 1.91514 -0.00025 0.00031 -0.01234 -0.01202 1.90313 A8 1.98674 -0.00008 -0.00046 0.00355 0.00295 1.98970 A9 1.75412 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-1.30267 D110 2.75875 -0.00017 0.01806 -0.03005 -0.01196 2.74679 D111 0.76717 0.00004 0.01835 -0.03467 -0.01632 0.75085 D112 2.00209 0.00200 0.00256 -0.01373 -0.01115 1.99093 D113 -2.32058 0.00136 0.00217 -0.01427 -0.01214 -2.33272 D114 -0.17703 0.00212 0.00282 -0.00279 0.00005 -0.17698 D115 3.09056 -0.00011 -0.00130 -0.00392 -0.00517 3.08540 D116 -0.06468 -0.00017 0.00114 -0.01597 -0.01488 -0.07956 D117 -3.08786 -0.00007 0.00038 -0.00678 -0.00640 -3.09426 D118 -1.00664 -0.00004 0.00038 -0.00657 -0.00619 -1.01283 D119 1.10265 -0.00004 0.00038 -0.00662 -0.00624 1.09641 D120 2.69262 0.00294 0.00134 0.00967 0.01100 2.70362 D121 0.72394 -0.00007 0.00030 -0.00010 0.00021 0.72416 D122 -1.41748 0.00080 0.00094 0.00322 0.00416 -1.41332 D123 0.62961 0.00257 0.00146 0.00836 0.00981 0.63942 D124 -1.33907 -0.00044 0.00042 -0.00140 -0.00098 -1.34004 D125 2.80269 0.00043 0.00105 0.00192 0.00298 2.80567 D126 -1.53278 0.00399 0.00151 0.01629 0.01779 -1.51499 D127 2.78173 0.00097 0.00047 0.00653 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-0.00131 -2.95215 D146 1.22114 -0.00070 0.00178 -0.00227 -0.00048 1.22066 D147 -2.92714 0.00184 0.00219 0.00646 0.00866 -2.91849 D148 1.28010 0.00072 0.00202 0.00263 0.00465 1.28475 D149 -0.83110 0.00093 0.00225 0.00323 0.00548 -0.82562 D150 0.32257 0.00082 -0.00065 0.00617 0.00552 0.32809 D151 -1.79909 0.00008 -0.00066 0.00564 0.00498 -1.79411 D152 2.40162 -0.00010 -0.00022 0.00502 0.00481 2.40643 D153 -2.35537 -0.00118 -0.00364 0.04033 0.03669 -2.31868 D154 -0.24138 0.00007 -0.00299 0.04093 0.03794 -0.20344 D155 1.80512 0.00017 -0.00347 0.04296 0.03949 1.84462 D156 0.27445 -0.00119 -0.00141 -0.00659 -0.00799 0.26645 D157 2.32156 -0.00097 -0.00129 -0.00865 -0.00993 2.31163 D158 -1.83425 -0.00169 -0.00199 -0.01835 -0.02033 -1.85458 D159 2.33244 0.00003 -0.00124 -0.00264 -0.00388 2.32856 D160 -1.90363 0.00025 -0.00112 -0.00470 -0.00582 -1.90945 D161 0.22375 -0.00046 -0.00182 -0.01440 -0.01622 0.20753 D162 -1.85627 -0.00009 -0.00125 -0.00332 -0.00456 -1.86083 D163 0.19084 0.00013 -0.00112 -0.00538 -0.00650 0.18434 D164 2.31822 -0.00059 -0.00183 -0.01508 -0.01690 2.30132 D165 0.85159 -0.00014 -0.00056 0.00655 0.00598 0.85758 D166 3.00984 0.00012 -0.00030 0.00373 0.00343 3.01327 D167 -1.21100 0.00001 -0.00030 0.00514 0.00484 -1.20616 D168 -1.27897 -0.00242 0.00021 0.00937 0.00959 -1.26937 D169 0.73950 -0.00010 0.00044 0.00620 0.00663 0.74613 D170 2.87409 -0.00098 -0.00025 -0.00234 -0.00261 2.87147 D171 2.98148 -0.00172 0.00031 0.01128 0.01161 2.99309 D172 -1.28325 0.00060 0.00054 0.00811 0.00865 -1.27460 D173 0.85134 -0.00028 -0.00015 -0.00043 -0.00059 0.85075 D174 0.89469 -0.00135 0.00098 0.01466 0.01566 0.91035 D175 2.91315 0.00097 0.00121 0.01148 0.01270 2.92585 D176 -1.23544 0.00009 0.00052 0.00294 0.00345 -1.23199 D177 -1.28708 0.00055 0.00111 0.00292 0.00402 -1.28307 D178 2.85453 -0.00012 0.00006 -0.00354 -0.00350 2.85103 D179 0.79464 -0.00041 0.00044 -0.00387 -0.00342 0.79123 D180 -2.90425 0.00020 0.00571 -0.00952 -0.00382 -2.90807 D181 -0.84367 0.00025 0.00366 -0.00346 0.00021 -0.84346 D182 1.33142 0.00002 0.00478 -0.00839 -0.00362 1.32780 D183 0.59149 0.00092 -0.00409 -0.00189 -0.00602 0.58547 D184 -2.55362 0.00003 -0.00392 -0.01198 -0.01597 -2.56959 D185 2.01174 -0.00273 -0.00182 -0.02594 -0.02765 1.98409 D186 1.48685 -0.00071 0.00039 -0.04100 -0.04062 1.44623 D187 -2.75686 -0.00011 0.00060 -0.03618 -0.03556 -2.79242 D188 -0.66458 -0.00027 0.00023 -0.03526 -0.03504 -0.69962 D189 -3.00296 -0.00068 -0.00248 0.00827 0.00580 -2.99716 D190 1.10986 0.00033 -0.00106 0.00459 0.00354 1.11339 D191 -0.95500 -0.00001 -0.00164 0.00609 0.00445 -0.95055 D192 1.17419 -0.00067 -0.00267 0.00942 0.00675 1.18094 D193 -0.99618 0.00033 -0.00125 0.00574 0.00449 -0.99169 D194 -3.06103 -0.00001 -0.00183 0.00723 0.00540 -3.05564 D195 -0.97761 -0.00071 -0.00219 0.00851 0.00632 -0.97129 D196 3.13520 0.00030 -0.00077 0.00483 0.00406 3.13926 D197 1.07035 -0.00004 -0.00135 0.00632 0.00497 1.07532 D198 1.01335 -0.00049 -0.00102 -0.00544 -0.00645 1.00690 D199 -1.07222 -0.00035 -0.00095 -0.00611 -0.00706 -1.07929 D200 -3.10736 -0.00034 -0.00176 -0.00313 -0.00489 -3.11225 D201 2.60761 -0.00030 0.00528 -0.01508 -0.00981 2.59780 D202 -0.59663 0.00015 -0.00031 0.02896 0.02866 -0.56798 D203 -1.63589 -0.00027 0.00525 -0.01334 -0.00809 -1.64399 D204 1.44305 0.00018 -0.00033 0.03070 0.03037 1.47342 D205 0.43550 -0.00008 0.00599 -0.01661 -0.01062 0.42487 D206 -2.76875 0.00037 0.00041 0.02743 0.02784 -2.74091 D207 2.98370 -0.00008 0.00067 0.00122 0.00189 2.98559 D208 0.91632 0.00005 0.00108 0.00344 0.00452 0.92084 D209 -1.12078 0.00017 0.00098 0.00403 0.00502 -1.11577 D210 0.96106 0.00008 0.00094 0.00091 0.00186 0.96292 D211 -1.10632 0.00022 0.00136 0.00313 0.00448 -1.10184 D212 3.13976 0.00034 0.00126 0.00372 0.00498 -3.13845 D213 -1.19295 -0.00010 0.00074 -0.00063 0.00011 -1.19283 D214 3.02286 0.00004 0.00115 0.00158 0.00274 3.02560 D215 0.98575 0.00016 0.00105 0.00218 0.00324 0.98899 D216 -0.97651 -0.00005 0.00122 0.00012 0.00134 -0.97517 D217 -3.06985 0.00007 0.00134 -0.00015 0.00119 -3.06866 D218 1.10118 0.00016 0.00117 0.00093 0.00210 1.10327 D219 -2.96569 0.00008 0.00004 0.00144 0.00148 -2.96421 D220 -0.85677 0.00005 0.00015 -0.00050 -0.00035 -0.85712 D221 1.19081 -0.00011 0.00027 -0.00187 -0.00159 1.18921 D222 -1.01828 0.00000 -0.00351 0.00312 -0.00040 -1.01867 D223 0.98914 0.00018 -0.00328 0.00298 -0.00030 0.98885 D224 3.08993 0.00007 -0.00363 0.00328 -0.00035 3.08958 D225 1.04297 -0.00011 -0.00408 0.00068 -0.00340 1.03957 D226 3.05039 0.00007 -0.00385 0.00055 -0.00330 3.04709 D227 -1.13201 -0.00004 -0.00420 0.00084 -0.00336 -1.13537 D228 3.08298 -0.00020 -0.00440 0.00302 -0.00138 3.08160 D229 -1.19279 -0.00001 -0.00416 0.00288 -0.00128 -1.19407 D230 0.90800 -0.00012 -0.00451 0.00317 -0.00134 0.90666 D231 -0.82116 0.00006 -0.00045 0.00259 0.00214 -0.81902 D232 1.32957 0.00003 -0.00059 0.00270 0.00211 1.33168 D233 -2.88297 0.00005 -0.00065 0.00411 0.00347 -2.87951 D234 -1.03669 0.00042 0.00576 -0.00898 -0.00322 -1.03991 D235 1.01749 0.00019 0.00362 -0.00387 -0.00025 1.01723 D236 3.07601 0.00040 0.00449 -0.00415 0.00033 3.07634 D237 -3.07641 0.00019 0.00553 -0.00679 -0.00125 -3.07767 D238 -1.02224 -0.00005 0.00339 -0.00168 0.00171 -1.02053 D239 1.03628 0.00016 0.00426 -0.00196 0.00230 1.03858 D240 1.13881 0.00034 0.00557 -0.00743 -0.00186 1.13695 D241 -3.09020 0.00011 0.00343 -0.00232 0.00111 -3.08909 D242 -1.03168 0.00031 0.00430 -0.00260 0.00170 -1.02998 D243 -1.49623 -0.00021 0.00026 -0.00548 -0.00521 -1.50144 D244 2.63295 -0.00005 0.00120 -0.00652 -0.00533 2.62763 D245 0.60015 -0.00009 0.00053 -0.00710 -0.00657 0.59358 D246 3.08217 0.00025 -0.00289 0.02423 0.02133 3.10350 D247 0.00560 -0.00023 0.00293 -0.02156 -0.01862 -0.01301 D248 1.07270 0.00000 0.00007 -0.00132 -0.00125 1.07145 D249 -3.12441 0.00000 0.00009 -0.00125 -0.00117 -3.12557 D250 -1.03464 -0.00002 0.00013 -0.00167 -0.00154 -1.03618 Item Value Threshold Converged? Maximum Force 0.013689 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.380461 0.001800 NO RMS Displacement 0.082697 0.001200 NO Predicted change in Energy=-1.132385D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:34:40 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348732 0.000316 2.409936 2 6 0 -4.264149 -0.457560 0.217903 3 6 0 -5.558525 0.190359 0.707503 4 6 0 -5.809232 -0.221593 2.174351 5 6 0 -4.553935 -0.078454 2.991300 6 1 0 -6.383369 -0.189626 0.088744 7 1 0 -6.572463 0.458597 2.577359 8 1 0 -4.650058 -0.039186 4.068951 9 1 0 -4.339520 -1.545816 0.243826 10 8 0 -3.153507 -0.039584 1.054538 11 8 0 -3.841513 0.052636 -1.009044 12 8 0 -5.518136 1.601981 0.616140 13 1 0 -4.654299 1.867829 0.265286 14 8 0 -6.220187 -1.583950 2.276811 15 1 0 -7.158325 -1.640421 2.030627 16 6 0 -2.042130 0.310473 3.073456 17 8 0 -1.751781 -0.120504 4.298000 18 8 0 -1.202592 0.971966 2.469726 19 6 0 -2.471932 -1.152530 5.011119 20 1 0 -3.204327 -0.691606 5.677282 21 1 0 -2.961488 -1.845342 4.325304 22 1 0 -1.718852 -1.672175 5.604128 23 6 0 -2.698897 0.095292 -3.027851 24 6 0 -1.288365 -1.260305 -1.549890 25 6 0 -2.096064 -2.497755 -1.990528 26 6 0 -3.566789 -2.114609 -2.333619 27 6 0 -3.848855 -0.603897 -2.287476 28 1 0 -2.619243 -0.306424 -4.046551 29 1 0 -2.123025 -3.161007 -1.114498 30 1 0 -3.697301 -2.391374 -3.388586 31 1 0 -4.802181 -0.404039 -2.786480 32 1 0 -1.592273 -1.059029 -0.515184 33 8 0 -1.476711 -0.089112 -2.331399 34 8 0 0.094374 -1.444861 -1.449553 35 8 0 -1.546781 -3.169818 -3.105483 36 1 0 -0.729974 -3.614616 -2.796192 37 8 0 -4.525690 -2.782162 -1.524850 38 1 0 -4.587951 -3.704445 -1.821532 39 6 0 -3.006614 1.582387 -3.180668 40 8 0 -2.249725 2.389252 -2.402375 41 8 0 -3.876679 1.964588 -3.925520 42 6 0 1.878475 -0.352417 -2.688769 43 6 0 2.614345 -1.124476 -0.503787 44 6 0 2.943381 -2.404840 -1.298336 45 6 0 1.856719 -2.761673 -2.363374 46 6 0 0.931650 -1.564383 -2.617631 47 1 0 2.766519 -0.658539 -3.265463 48 1 0 2.997651 -3.225948 -0.566908 49 1 0 2.402243 -2.977817 -3.291235 50 1 0 0.341295 -1.670794 -3.526191 51 1 0 1.779912 -1.311694 0.166619 52 8 0 2.266323 -0.011356 -1.359530 53 8 0 3.755511 -0.721060 0.206337 54 8 0 4.171000 -2.256487 -1.992118 55 1 0 4.812595 -1.919876 -1.341453 56 8 0 1.040582 -3.874584 -1.997736 57 1 0 1.565044 -4.686073 -2.091505 58 6 0 1.315772 0.884926 -3.397347 59 8 0 1.908097 2.075400 -3.144296 60 8 0 0.370740 0.821782 -4.145668 61 6 0 3.325056 2.187958 -2.885104 62 1 0 3.856686 2.215250 -3.841069 63 1 0 3.460580 3.142095 -2.373839 64 1 0 3.694407 1.375223 -2.259087 65 6 0 4.966534 0.338320 1.956234 66 6 0 4.065848 2.523798 1.543734 67 6 0 2.696661 1.929555 1.191856 68 6 0 2.510938 0.611336 1.959731 69 6 0 3.645198 -0.364276 1.594581 70 1 0 4.977908 0.491289 3.045798 71 1 0 2.679531 1.720292 0.123592 72 1 0 2.626369 0.814387 3.032899 73 1 0 3.549301 -1.278049 2.192328 74 1 0 4.303246 3.378351 0.900779 75 8 0 5.101493 1.595588 1.294681 76 8 0 3.979316 2.918753 2.898466 77 1 0 4.764164 3.445389 3.121048 78 8 0 1.630047 2.847443 1.429664 79 1 0 1.771379 3.231777 2.313226 80 8 0 1.226662 0.037842 1.730653 81 1 0 0.582553 0.420961 2.357577 82 6 0 6.169940 -0.551507 1.634606 83 8 0 7.250293 0.151664 1.292031 84 8 0 6.119266 -1.760246 1.718714 85 6 0 8.437010 -0.626846 1.023136 86 1 0 8.264233 -1.303089 0.182619 87 1 0 9.209473 0.101644 0.780044 88 1 0 8.714531 -1.210469 1.903788 89 6 0 -2.488623 3.806720 -2.599008 90 1 0 -1.778781 4.315683 -1.946559 91 1 0 -2.309964 4.073583 -3.641562 92 1 0 -3.516813 4.056527 -2.329031 93 19 0 -0.430608 1.437037 -0.155695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768532 0.0387602 0.0339754 Leave Link 202 at Thu Oct 23 09:34:40 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9403.7683224289 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:34:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.80D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 799 803 808 809 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:34:43 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:34:43 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.009424 -0.009652 0.006928 Rot= 1.000000 -0.000380 0.000009 -0.000276 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83586967652 Leave Link 401 at Thu Oct 23 09:35:03 2014, MaxMem= 1048576000 cpu: 159.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03478420201 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03478420201 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.918 Goal= None Shift= 0.000 GapD= 0.918 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-04 MaxDP=1.72D-02 OVMax= 1.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 1.00D+00 E= -3496.06192066505 Delta-E= -0.027136463039 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06192066505 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.499D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D-01 0.105D+01 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=4.85D-03 DE=-2.71D-02 OVMax= 8.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.18D-05 CP: 1.00D+00 1.05D+00 E= -3496.06172473465 Delta-E= 0.000195930401 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06192066505 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-04 BMatP= 3.49D-04 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: -0.492D-01 0.669D+00 0.380D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.158D-01 0.627D+00 0.389D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=4.05D-03 DE= 1.96D-04 OVMax= 8.49D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.08D+00 3.93D-01 E= -3496.06233835101 Delta-E= -0.000613616365 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06233835101 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 3.49D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.192D-01 0.219D+00 0.219D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.219D+00 0.218D+00 0.582D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.32D-03 DE=-6.14D-04 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.92D-06 CP: 1.00D+00 1.08D+00 4.68D-01 6.75D-01 E= -3496.06236542603 Delta-E= -0.000027075013 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06236542603 IErMin= 5 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.480D-01 0.898D-01 0.394D+00 0.473D+00 Coeff: -0.552D-02 0.480D-01 0.898D-01 0.394D+00 0.473D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=4.05D-04 DE=-2.71D-05 OVMax= 7.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 4.69D-01 7.81D-01 5.97D-01 E= -3496.06237228931 Delta-E= -0.000006863280 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06237228931 IErMin= 6 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 8.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-03 0.936D-04 0.214D-01 0.132D+00 0.229D+00 0.618D+00 Coeff: -0.706D-03 0.936D-04 0.214D-01 0.132D+00 0.229D+00 0.618D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=8.29D-07 MaxDP=7.67D-05 DE=-6.86D-06 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.95D-07 CP: 1.00D+00 1.08D+00 4.72D-01 7.92D-01 6.24D-01 CP: 6.85D-01 E= -3496.06237249094 Delta-E= -0.000000201635 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06237249094 IErMin= 7 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.681D-02 0.167D-02 0.322D-01 0.832D-01 0.398D+00 Coeff-Com: 0.491D+00 Coeff: 0.292D-03-0.681D-02 0.167D-02 0.322D-01 0.832D-01 0.398D+00 Coeff: 0.491D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=5.12D-05 DE=-2.02D-07 OVMax= 7.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.08D+00 4.73D-01 7.93D-01 6.37D-01 CP: 7.51D-01 5.92D-01 E= -3496.06237256285 Delta-E= -0.000000071906 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06237256285 IErMin= 8 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 9.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.428D-02-0.166D-02 0.350D-02 0.223D-01 0.168D+00 Coeff-Com: 0.298D+00 0.513D+00 Coeff: 0.267D-03-0.428D-02-0.166D-02 0.350D-02 0.223D-01 0.168D+00 Coeff: 0.298D+00 0.513D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.32D-05 DE=-7.19D-08 OVMax= 2.13D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.97D-08 CP: 1.00D+00 1.08D+00 4.73D-01 7.94D-01 6.38D-01 CP: 7.65D-01 6.42D-01 6.57D-01 E= -3496.06237257047 Delta-E= -0.000000007622 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06237257047 IErMin= 9 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-04-0.114D-02-0.957D-03-0.217D-02 0.390D-04 0.301D-01 Coeff-Com: 0.805D-01 0.249D+00 0.645D+00 Coeff: 0.864D-04-0.114D-02-0.957D-03-0.217D-02 0.390D-04 0.301D-01 Coeff: 0.805D-01 0.249D+00 0.645D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=3.67D-06 DE=-7.62D-09 OVMax= 4.75D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.08D+00 4.73D-01 7.94D-01 6.38D-01 CP: 7.69D-01 6.53D-01 7.12D-01 7.90D-01 E= -3496.06237257129 Delta-E= -0.000000000824 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06237257129 IErMin=10 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-11 BMatP= 6.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-04-0.163D-03-0.338D-03-0.150D-02-0.226D-02-0.107D-02 Coeff-Com: 0.129D-01 0.813D-01 0.350D+00 0.561D+00 Coeff: 0.189D-04-0.163D-03-0.338D-03-0.150D-02-0.226D-02-0.107D-02 Coeff: 0.129D-01 0.813D-01 0.350D+00 0.561D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.16D-06 DE=-8.24D-10 OVMax= 2.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.43D-09 CP: 1.00D+00 1.08D+00 4.73D-01 7.94D-01 6.38D-01 CP: 7.69D-01 6.55D-01 7.25D-01 8.45D-01 7.11D-01 E= -3496.06237257117 Delta-E= 0.000000000122 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06237257129 IErMin=11 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 9.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-06 0.682D-04-0.697D-04-0.597D-03-0.140D-02-0.517D-02 Coeff-Com: -0.393D-02 0.133D-01 0.123D+00 0.345D+00 0.530D+00 Coeff: -0.870D-06 0.682D-04-0.697D-04-0.597D-03-0.140D-02-0.517D-02 Coeff: -0.393D-02 0.133D-01 0.123D+00 0.345D+00 0.530D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=7.61D-07 DE= 1.22D-10 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -3496.06237257 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0075 KE= 3.470017565532D+03 PE=-2.697914385499D+04 EE= 1.060929559446D+04 Leave Link 502 at Thu Oct 23 09:41:28 2014, MaxMem= 1048576000 cpu: 3064.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:41:29 2014, MaxMem= 1048576000 cpu: 6.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:41:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:43:09 2014, MaxMem= 1048576000 cpu: 802.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.82780663D-02-4.35539206D-01 2.22082972D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331338 0.001235698 -0.002995771 2 6 0.002791248 -0.001022772 0.001067192 3 6 0.000243090 0.000755450 -0.001464726 4 6 -0.000413950 0.000886483 -0.000331818 5 6 -0.000986588 -0.000293741 0.001119702 6 1 0.000241350 -0.000544863 -0.000357898 7 1 0.000143169 -0.000030769 -0.000119019 8 1 -0.000035358 0.000179493 -0.000228072 9 1 -0.000546119 0.000317679 -0.000638705 10 8 0.000351231 -0.000843714 0.003977225 11 8 -0.003339562 0.002581885 -0.002674570 12 8 0.001102703 0.000202050 0.003372700 13 1 -0.000896424 -0.000631856 -0.002541990 14 8 0.000091141 -0.000817518 -0.000033878 15 1 0.000195492 0.000270935 0.000085569 16 6 -0.000310881 -0.003082612 0.000144119 17 8 0.000416322 0.001019444 -0.000684344 18 8 -0.001456006 0.000403136 0.003069214 19 6 -0.000167411 0.000342009 -0.000231033 20 1 -0.000092119 -0.000006582 0.000163004 21 1 -0.000068923 0.000083595 -0.000148683 22 1 0.000241711 0.000321491 -0.000228486 23 6 0.001615580 -0.000326352 0.000071577 24 6 0.000292717 -0.000539990 -0.000286592 25 6 -0.001253505 0.000832742 -0.000086872 26 6 0.000916383 0.000045118 0.000276574 27 6 0.000205689 -0.002913041 0.001756229 28 1 -0.000152225 -0.000080427 0.000426611 29 1 0.000215834 -0.000211489 0.000399946 30 1 -0.000047858 0.000198379 -0.000320359 31 1 0.000020490 0.000157453 -0.000252205 32 1 -0.000002099 0.000444374 0.000149704 33 8 -0.000954485 -0.000236006 0.001306084 34 8 -0.000688515 -0.001396534 -0.000045539 35 8 0.000283108 -0.000532695 0.000148645 36 1 0.000566945 -0.000064436 -0.000953268 37 8 -0.001225021 -0.000752891 -0.000694039 38 1 0.000365635 0.000294392 0.000537552 39 6 0.000283424 0.000610604 0.000513621 40 8 -0.000666619 0.000918504 -0.001299634 41 8 0.000986319 0.001587723 0.000784405 42 6 0.000130887 -0.000161066 -0.000202545 43 6 -0.000491058 -0.001482098 0.000534702 44 6 -0.000298083 0.000043567 -0.000070791 45 6 -0.000151452 -0.000337428 -0.000255931 46 6 0.000162832 0.000397674 0.000028356 47 1 -0.000020366 -0.000168539 0.000054975 48 1 -0.000070801 0.000049018 0.000109934 49 1 0.000041555 0.000186130 -0.000007131 50 1 -0.000108362 -0.000353443 0.000088754 51 1 0.000353004 0.000181300 -0.000243234 52 8 -0.000149507 -0.000437441 0.002129299 53 8 0.000581280 0.002335247 -0.000502012 54 8 0.000318671 0.000115620 -0.000154705 55 1 0.000077247 -0.000085438 0.000079461 56 8 -0.000533089 0.000419109 0.000323992 57 1 -0.000164948 0.000271297 -0.000021870 58 6 -0.001380053 -0.001146410 -0.000641880 59 8 -0.001772957 0.000907408 0.000713816 60 8 0.002484427 0.001201145 -0.000846069 61 6 0.001590832 -0.000615177 -0.000550697 62 1 -0.000128516 0.000144442 -0.000202425 63 1 -0.000328442 0.000115269 -0.000180356 64 1 -0.000020157 0.001296001 -0.000150530 65 6 0.000105252 0.000231182 0.000975355 66 6 0.000623099 -0.000253385 -0.000485964 67 6 -0.000417448 -0.000067808 0.000765013 68 6 -0.000312669 0.000136301 0.000065517 69 6 0.000035965 -0.001561829 0.000199756 70 1 -0.000434117 0.000137102 0.000309413 71 1 0.000223932 -0.000177959 -0.001028315 72 1 -0.000138062 -0.000067709 0.000149202 73 1 -0.000098802 0.000023517 0.000188705 74 1 -0.000056137 0.000026134 -0.000027287 75 8 -0.000220009 0.000211705 0.000123708 76 8 0.000036259 0.000061432 0.000211982 77 1 -0.000049953 -0.000024584 -0.000055499 78 8 0.000755043 -0.000322594 -0.000352878 79 1 0.000071333 -0.000145756 -0.000279239 80 8 0.001813215 -0.000295733 -0.000287373 81 1 -0.000040419 0.000679742 -0.000217021 82 6 -0.001170579 -0.000462862 -0.003926472 83 8 0.000616198 -0.000332188 0.001035737 84 8 0.000550886 0.000355958 0.001361605 85 6 -0.000261900 0.000191330 0.000181574 86 1 -0.000055185 -0.000022284 -0.000016375 87 1 -0.000012015 0.000011786 0.000031505 88 1 0.000102156 -0.000037591 -0.000029305 89 6 -0.000506827 -0.001507080 -0.000044898 90 1 -0.000049235 0.000134499 0.000049298 91 1 0.000031348 0.000126166 -0.000289616 92 1 -0.000097404 0.000269070 -0.000007696 93 19 0.000235882 0.000446905 -0.001385710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977225 RMS 0.000898706 Leave Link 716 at Thu Oct 23 09:43:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012850427 RMS 0.001630453 Search for a local minimum. Step number 41 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16305D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 41 DE= -5.31D-04 DEPred=-1.13D-03 R= 4.69D-01 Trust test= 4.69D-01 RLast= 2.76D-01 DXMaxT set to 1.67D+00 ITU= 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 ITU= 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00277 0.00289 0.00331 0.00336 Eigenvalues --- 0.00399 0.00516 0.00542 0.00644 0.00787 Eigenvalues --- 0.00977 0.01017 0.01107 0.01193 0.01296 Eigenvalues --- 0.01342 0.01363 0.01481 0.01500 0.01510 Eigenvalues --- 0.01521 0.01527 0.01548 0.01554 0.01573 Eigenvalues --- 0.01593 0.01653 0.01694 0.01710 0.01729 Eigenvalues --- 0.01798 0.01896 0.01964 0.02053 0.02183 Eigenvalues --- 0.02233 0.02368 0.02421 0.02752 0.02848 Eigenvalues --- 0.03060 0.03114 0.03241 0.03479 0.03544 Eigenvalues --- 0.03743 0.03760 0.03799 0.03913 0.04291 Eigenvalues --- 0.04369 0.04423 0.04457 0.04580 0.04649 Eigenvalues --- 0.04687 0.04768 0.04824 0.04897 0.05009 Eigenvalues --- 0.05016 0.05030 0.05164 0.05303 0.05396 Eigenvalues --- 0.05449 0.05553 0.05635 0.05664 0.05775 Eigenvalues --- 0.05845 0.06016 0.06042 0.06247 0.06343 Eigenvalues --- 0.06466 0.06537 0.06565 0.06680 0.06794 Eigenvalues --- 0.06932 0.07014 0.07069 0.07167 0.07211 Eigenvalues --- 0.07319 0.07444 0.07550 0.07846 0.07938 Eigenvalues --- 0.08028 0.08213 0.08300 0.08770 0.08948 Eigenvalues --- 0.09086 0.09600 0.10132 0.10162 0.10254 Eigenvalues --- 0.10297 0.10340 0.10380 0.10758 0.10779 Eigenvalues --- 0.10781 0.10832 0.10856 0.11492 0.11635 Eigenvalues --- 0.11944 0.12064 0.12914 0.13695 0.14037 Eigenvalues --- 0.14842 0.15090 0.15305 0.15622 0.15767 Eigenvalues --- 0.15843 0.15902 0.15918 0.15953 0.15971 Eigenvalues --- 0.15976 0.15995 0.15999 0.16001 0.16004 Eigenvalues --- 0.16007 0.16014 0.16019 0.16029 0.16036 Eigenvalues --- 0.16049 0.16127 0.16193 0.16370 0.16441 Eigenvalues --- 0.16862 0.17167 0.17581 0.17945 0.18438 Eigenvalues --- 0.18799 0.19177 0.19302 0.19492 0.19807 Eigenvalues --- 0.20017 0.20108 0.20277 0.20797 0.21522 Eigenvalues --- 0.22234 0.23035 0.23309 0.23465 0.23915 Eigenvalues --- 0.24106 0.24263 0.24661 0.24813 0.24918 Eigenvalues --- 0.24923 0.24978 0.25028 0.25067 0.25366 Eigenvalues --- 0.25528 0.25791 0.26148 0.26243 0.26355 Eigenvalues --- 0.26440 0.26622 0.26835 0.27069 0.27183 Eigenvalues --- 0.27587 0.28053 0.28319 0.28763 0.29608 Eigenvalues --- 0.30542 0.30907 0.31113 0.31217 0.31430 Eigenvalues --- 0.31479 0.31510 0.31559 0.31587 0.31616 Eigenvalues --- 0.31697 0.31720 0.31769 0.31812 0.31937 Eigenvalues --- 0.31990 0.32025 0.32076 0.32116 0.32224 Eigenvalues --- 0.32928 0.33093 0.33283 0.33501 0.33581 Eigenvalues --- 0.33975 0.34033 0.34135 0.34162 0.34183 Eigenvalues --- 0.34224 0.34240 0.34372 0.34380 0.34461 Eigenvalues --- 0.35466 0.36383 0.36894 0.38641 0.39640 Eigenvalues --- 0.39834 0.40430 0.40838 0.41232 0.41464 Eigenvalues --- 0.41790 0.42365 0.42720 0.43305 0.43443 Eigenvalues --- 0.43520 0.43923 0.43959 0.44324 0.44479 Eigenvalues --- 0.44756 0.44875 0.45239 0.45415 0.45652 Eigenvalues --- 0.45821 0.46104 0.46466 0.48264 0.49181 Eigenvalues --- 0.51455 0.52310 0.52895 0.54499 0.55543 Eigenvalues --- 0.56510 0.56880 0.57513 0.57642 0.57738 Eigenvalues --- 0.57877 0.58016 0.58226 0.62284 0.77396 Eigenvalues --- 0.89758 0.97399 0.98038 0.98665 1.01334 Eigenvalues --- 1.43964 1.65090 9.79236 RFO step: Lambda=-1.08325754D-03 EMin= 9.12159973D-04 Quartic linear search produced a step of -0.32934. Iteration 1 RMS(Cart)= 0.03321828 RMS(Int)= 0.00058983 Iteration 2 RMS(Cart)= 0.00075741 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001397 ITry= 1 IFail=0 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53301 -0.00029 0.00058 -0.00057 0.00002 2.53303 R2 2.58886 0.00116 0.00147 -0.00566 -0.00420 2.58466 R3 2.83060 -0.00051 0.00056 -0.00035 0.00022 2.83081 R4 2.88758 0.00014 -0.00064 -0.00018 -0.00083 2.88676 R5 2.06201 -0.00029 0.00027 -0.00107 -0.00080 2.06122 R6 2.74381 0.00345 -0.00007 0.00324 0.00316 2.74696 R7 2.63501 0.00279 0.00014 -0.00085 -0.00071 2.63431 R8 2.91790 -0.00094 -0.00053 -0.00099 -0.00153 2.91637 R9 2.07665 0.00021 -0.00047 0.00189 0.00143 2.07808 R10 2.67425 -0.00048 -0.00023 -0.00039 -0.00062 2.67363 R11 2.84318 -0.00264 -0.00063 -0.00070 -0.00131 2.84187 R12 2.07663 -0.00016 -0.00017 -0.00002 -0.00020 2.07643 R13 2.69602 0.00045 0.00071 -0.00120 -0.00049 2.69553 R14 2.04590 -0.00022 -0.00036 0.00066 0.00030 2.04620 R15 2.71587 0.00087 -0.00095 0.00049 -0.00046 2.71541 R16 1.83215 -0.00005 -0.00013 -0.00005 -0.00018 1.83197 R17 1.83595 -0.00023 -0.00013 0.00002 -0.00011 1.83584 R18 2.51380 -0.00153 -0.00170 -0.00016 -0.00186 2.51194 R19 2.31974 -0.00229 -0.00048 0.00026 -0.00023 2.31951 R20 2.73340 -0.00069 -0.00120 0.00292 0.00171 2.73512 R21 2.06372 0.00015 0.00026 -0.00019 0.00007 2.06379 R22 2.06144 0.00007 0.00016 -0.00045 -0.00029 2.06115 R23 2.06043 -0.00011 -0.00017 0.00006 -0.00011 2.06031 R24 2.90270 0.00282 0.00139 -0.00201 -0.00063 2.90207 R25 2.07480 -0.00038 -0.00054 0.00027 -0.00027 2.07453 R26 2.68101 -0.00046 -0.00002 -0.00123 -0.00125 2.67975 R27 2.88423 0.00213 0.00311 -0.00097 0.00214 2.88637 R28 2.91399 0.00038 -0.00019 -0.00113 -0.00131 2.91268 R29 2.07310 0.00022 0.00055 -0.00088 -0.00033 2.07277 R30 2.68442 -0.00150 -0.00090 0.00282 0.00192 2.68634 R31 2.64298 0.00110 -0.00117 0.00039 -0.00078 2.64220 R32 2.94430 -0.00004 -0.00110 0.00150 0.00041 2.94472 R33 2.07703 0.00044 0.00054 -0.00085 -0.00030 2.07673 R34 2.67014 0.00125 0.00065 0.00011 0.00077 2.67091 R35 2.90548 0.00001 0.00016 -0.00087 -0.00072 2.90476 R36 2.07576 0.00026 0.00053 -0.00121 -0.00068 2.07508 R37 2.68529 0.00070 -0.00054 0.00239 0.00184 2.68713 R38 2.06817 0.00013 0.00017 0.00019 0.00035 2.06853 R39 2.72522 0.00307 -0.00006 -0.00022 -0.00028 2.72495 R40 1.85220 0.00020 0.00023 -0.00030 -0.00008 1.85212 R41 1.83460 -0.00047 0.00035 -0.00160 -0.00124 1.83335 R42 2.55613 -0.00166 -0.00102 0.00112 0.00010 2.55623 R43 2.28172 -0.00069 -0.00049 0.00020 -0.00029 2.28143 R44 2.74170 -0.00081 0.00013 -0.00012 0.00000 2.74171 R45 2.90944 0.00268 0.00153 -0.00184 -0.00031 2.90913 R46 2.08291 0.00000 -0.00007 0.00011 0.00003 2.08294 R47 2.69485 0.00188 0.00072 0.00030 0.00102 2.69586 R48 2.89673 0.00317 0.00242 0.00001 0.00242 2.89916 R49 2.91466 -0.00083 -0.00011 0.00070 0.00059 2.91525 R50 2.05344 -0.00045 -0.00026 0.00016 -0.00010 2.05334 R51 2.73355 0.00041 0.00021 0.00014 0.00036 2.73390 R52 2.65187 0.00119 -0.00069 0.00149 0.00080 2.65267 R53 2.95334 -0.00054 -0.00025 -0.00088 -0.00113 2.95221 R54 2.08055 0.00003 0.00000 -0.00009 -0.00010 2.08045 R55 2.67941 0.00039 0.00046 -0.00014 0.00032 2.67973 R56 2.89930 -0.00072 -0.00173 0.00043 -0.00130 2.89800 R57 2.07461 -0.00001 -0.00005 0.00003 -0.00003 2.07458 R58 2.69797 -0.00007 0.00003 -0.00023 -0.00021 2.69776 R59 2.05739 0.00002 0.00009 -0.00008 0.00001 2.05740 R60 2.71667 -0.00164 0.00023 -0.00141 -0.00118 2.71548 R61 1.84024 0.00007 0.00006 -0.00015 -0.00008 1.84016 R62 1.83447 -0.00031 -0.00018 0.00006 -0.00011 1.83435 R63 2.55785 0.00128 -0.00070 0.00069 -0.00001 2.55784 R64 2.28106 -0.00148 -0.00070 0.00036 -0.00034 2.28073 R65 7.03602 -0.00125 0.00100 0.01202 0.01302 7.04904 R66 2.73039 0.00097 -0.00004 0.00128 0.00123 2.73162 R67 2.06771 0.00012 0.00007 0.00003 0.00010 2.06781 R68 2.06157 -0.00002 0.00005 -0.00021 -0.00016 2.06141 R69 2.06046 -0.00106 -0.00092 0.00043 -0.00049 2.05997 R70 2.90942 -0.00039 -0.00023 0.00024 0.00002 2.90944 R71 2.07928 0.00032 0.00034 -0.00023 0.00011 2.07939 R72 2.69681 -0.00042 -0.00019 0.00013 -0.00006 2.69675 R73 2.89284 0.00028 0.00051 -0.00039 0.00012 2.89296 R74 2.89789 0.00012 -0.00018 0.00040 0.00022 2.89811 R75 2.07010 0.00002 0.00000 -0.00009 -0.00008 2.07002 R76 2.66991 -0.00120 -0.00022 -0.00145 -0.00167 2.66824 R77 2.67166 0.00016 -0.00037 0.00135 0.00097 2.67263 R78 2.90417 0.00045 0.00013 0.00055 0.00068 2.90485 R79 2.05735 0.00104 0.00073 0.00005 0.00078 2.05813 R80 2.69691 -0.00102 0.00033 -0.00153 -0.00121 2.69570 R81 2.91024 -0.00129 -0.00100 0.00040 -0.00061 2.90963 R82 2.07547 0.00012 0.00023 -0.00025 -0.00002 2.07545 R83 2.69293 -0.00167 -0.00078 0.00108 0.00030 2.69323 R84 2.07137 0.00009 0.00002 0.00012 0.00015 2.07151 R85 1.83495 -0.00007 -0.00001 0.00000 -0.00001 1.83494 R86 1.84030 -0.00030 -0.00022 0.00023 0.00002 1.84031 R87 1.84642 0.00015 0.00043 -0.00012 0.00030 1.84672 R88 2.52048 -0.00008 -0.00029 0.00020 -0.00009 2.52039 R89 2.29171 -0.00028 -0.00014 -0.00007 -0.00021 2.29150 R90 2.72978 -0.00029 0.00026 -0.00028 -0.00003 2.72975 R91 2.06458 0.00004 0.00000 0.00001 0.00000 2.06459 R92 2.05840 0.00000 -0.00007 0.00004 -0.00003 2.05838 R93 2.06420 0.00002 -0.00002 0.00003 0.00001 2.06421 R94 2.06024 0.00006 0.00017 -0.00004 0.00013 2.06038 R95 2.06149 0.00031 0.00027 -0.00009 0.00019 2.06168 R96 2.06358 0.00016 0.00004 0.00000 0.00004 2.06363 A1 2.15979 0.00100 -0.00132 0.00648 0.00513 2.16493 A2 2.21975 -0.00528 0.00259 -0.01409 -0.01147 2.20828 A3 1.89651 0.00424 -0.00080 0.00679 0.00601 1.90252 A4 1.93560 0.00034 -0.00238 -0.00022 -0.00261 1.93299 A5 1.91906 -0.00118 -0.00237 0.00762 0.00522 1.92428 A6 1.96442 -0.00587 -0.00165 -0.00595 -0.00763 1.95679 A7 1.90313 -0.00011 0.00396 -0.00461 -0.00063 1.90250 A8 1.98970 0.00010 -0.00097 -0.00098 -0.00196 1.98774 A9 1.74146 0.00743 0.00417 0.00508 0.00931 1.75077 A10 1.90582 0.00105 -0.00135 0.00485 0.00349 1.90931 A11 1.88471 -0.00009 0.00032 -0.00325 -0.00292 1.88179 A12 1.95854 -0.00070 -0.00001 -0.00046 -0.00048 1.95806 A13 1.89734 -0.00153 0.00002 -0.00354 -0.00350 1.89384 A14 1.90932 0.00075 0.00144 -0.00409 -0.00266 1.90666 A15 1.90709 0.00046 -0.00043 0.00640 0.00596 1.91305 A16 1.93368 0.00078 -0.00018 -0.00084 -0.00104 1.93264 A17 1.87132 0.00012 -0.00072 0.00044 -0.00028 1.87104 A18 1.94955 -0.00056 0.00174 -0.00429 -0.00253 1.94702 A19 1.89806 -0.00006 -0.00016 0.00097 0.00081 1.89888 A20 1.86731 -0.00048 -0.00192 0.00460 0.00269 1.86999 A21 1.94407 0.00023 0.00122 -0.00083 0.00039 1.94446 A22 2.11795 -0.00010 0.00070 -0.00301 -0.00233 2.11562 A23 2.10531 0.00009 0.00070 -0.00301 -0.00231 2.10300 A24 2.05992 0.00001 -0.00140 0.00603 0.00464 2.06456 A25 2.05948 -0.00133 -0.00207 0.00427 0.00209 2.06157 A26 2.23195 -0.01285 -0.00120 0.00665 0.00545 2.23740 A27 1.89897 -0.00092 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-0.06214 -1.36481 D110 2.74679 0.00022 0.00394 -0.07070 -0.06677 2.68002 D111 0.75085 -0.00013 0.00537 -0.07244 -0.06707 0.68378 D112 1.99093 0.00061 0.00367 -0.01158 -0.00791 1.98302 D113 -2.33272 0.00106 0.00400 -0.00993 -0.00593 -2.33865 D114 -0.17698 -0.00189 -0.00002 -0.00685 -0.00687 -0.18386 D115 3.08540 0.00008 0.00170 0.00141 0.00310 3.08850 D116 -0.07956 0.00030 0.00490 0.00100 0.00591 -0.07364 D117 -3.09426 -0.00003 0.00211 -0.00618 -0.00408 -3.09833 D118 -1.01283 -0.00005 0.00204 -0.00545 -0.00341 -1.01624 D119 1.09641 -0.00002 0.00206 -0.00592 -0.00386 1.09255 D120 2.70362 -0.00169 -0.00362 -0.00321 -0.00683 2.69678 D121 0.72416 -0.00016 -0.00007 -0.00709 -0.00717 0.71699 D122 -1.41332 0.00048 -0.00137 -0.00596 -0.00733 -1.42065 D123 0.63942 -0.00057 -0.00323 -0.00082 -0.00405 0.63537 D124 -1.34004 0.00096 0.00032 -0.00470 -0.00438 -1.34442 D125 2.80567 0.00160 -0.00098 -0.00356 -0.00454 2.80112 D126 -1.51499 -0.00367 -0.00586 -0.00538 -0.01124 -1.52623 D127 2.78873 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-0.87299 D145 -2.95215 0.00003 0.00043 -0.00231 -0.00188 -2.95403 D146 1.22066 0.00020 0.00016 -0.00190 -0.00174 1.21892 D147 -2.91849 0.00137 -0.00285 0.00055 -0.00230 -2.92078 D148 1.28475 0.00032 -0.00153 -0.00186 -0.00339 1.28136 D149 -0.82562 0.00050 -0.00180 -0.00145 -0.00325 -0.82888 D150 0.32809 -0.00013 -0.00182 -0.00225 -0.00407 0.32402 D151 -1.79411 -0.00116 -0.00164 -0.00219 -0.00383 -1.79794 D152 2.40643 -0.00282 -0.00158 -0.00260 -0.00419 2.40224 D153 -2.31868 -0.00290 -0.01208 0.02203 0.00994 -2.30873 D154 -0.20344 -0.00226 -0.01250 0.02041 0.00792 -0.19552 D155 1.84462 -0.00219 -0.01301 0.02106 0.00806 1.85267 D156 0.26645 -0.00167 0.00263 -0.00047 0.00216 0.26862 D157 2.31163 -0.00133 0.00327 -0.00153 0.00174 2.31336 D158 -1.85458 -0.00085 0.00670 -0.00279 0.00390 -1.85068 D159 2.32856 -0.00052 0.00128 0.00105 0.00233 2.33089 D160 -1.90945 -0.00018 0.00192 -0.00001 0.00190 -1.90755 D161 0.20753 0.00030 0.00534 -0.00127 0.00407 0.21160 D162 -1.86083 -0.00061 0.00150 0.00167 0.00317 -1.85766 D163 0.18434 -0.00027 0.00214 0.00061 0.00275 0.18709 D164 2.30132 0.00021 0.00557 -0.00065 0.00491 2.30623 D165 0.85758 0.00001 -0.00197 0.00320 0.00123 0.85881 D166 3.01327 0.00011 -0.00113 0.00203 0.00090 3.01417 D167 -1.20616 0.00008 -0.00159 0.00367 0.00208 -1.20408 D168 -1.26937 -0.00529 -0.00316 0.00220 -0.00097 -1.27034 D169 0.74613 0.00076 -0.00218 0.00186 -0.00033 0.74580 D170 2.87147 -0.00091 0.00086 -0.00123 -0.00036 2.87111 D171 2.99309 -0.00429 -0.00382 0.00431 0.00048 2.99356 D172 -1.27460 0.00177 -0.00285 0.00397 0.00112 -1.27348 D173 0.85075 0.00010 0.00020 0.00088 0.00108 0.85183 D174 0.91035 -0.00418 -0.00516 0.00426 -0.00090 0.90945 D175 2.92585 0.00188 -0.00418 0.00392 -0.00026 2.92559 D176 -1.23199 0.00021 -0.00114 0.00083 -0.00030 -1.23229 D177 -1.28307 0.00043 -0.00132 -0.00370 -0.00502 -1.28808 D178 2.85103 -0.00031 0.00115 -0.00345 -0.00230 2.84873 D179 0.79123 -0.00022 0.00113 -0.00474 -0.00362 0.78760 D180 -2.90807 -0.00215 0.00126 -0.02299 -0.02173 -2.92980 D181 -0.84346 -0.00261 -0.00007 -0.01967 -0.01974 -0.86319 D182 1.32780 -0.00228 0.00119 -0.02253 -0.02134 1.30646 D183 0.58547 -0.00004 0.00198 0.02808 0.03010 0.61557 D184 -2.56959 0.00100 0.00526 0.02787 0.03316 -2.53643 D185 1.98409 0.00207 0.00911 0.00508 0.01412 1.99821 D186 1.44623 0.00010 0.01338 -0.03348 -0.02009 1.42614 D187 -2.79242 -0.00051 0.01171 -0.03323 -0.02152 -2.81394 D188 -0.69962 -0.00073 0.01154 -0.03368 -0.02214 -0.72177 D189 -2.99716 -0.00163 -0.00191 0.00298 0.00107 -2.99609 D190 1.11339 0.00079 -0.00117 0.00424 0.00307 1.11647 D191 -0.95055 -0.00030 -0.00146 0.00329 0.00183 -0.94872 D192 1.18094 -0.00200 -0.00222 0.00276 0.00054 1.18148 D193 -0.99169 0.00042 -0.00148 0.00402 0.00254 -0.98915 D194 -3.05564 -0.00067 -0.00178 0.00308 0.00130 -3.05433 D195 -0.97129 -0.00143 -0.00208 0.00247 0.00039 -0.97090 D196 3.13926 0.00099 -0.00134 0.00373 0.00240 -3.14153 D197 1.07532 -0.00010 -0.00164 0.00279 0.00115 1.07647 D198 1.00690 -0.00057 0.00212 -0.00426 -0.00213 1.00476 D199 -1.07929 -0.00048 0.00233 -0.00492 -0.00259 -1.08188 D200 -3.11225 -0.00087 0.00161 -0.00450 -0.00288 -3.11513 D201 2.59780 0.00068 0.00323 -0.00464 -0.00141 2.59639 D202 -0.56798 -0.00073 -0.00944 0.00338 -0.00606 -0.57404 D203 -1.64399 0.00047 0.00267 -0.00492 -0.00225 -1.64624 D204 1.47342 -0.00094 -0.01000 0.00310 -0.00690 1.46652 D205 0.42487 0.00096 0.00350 -0.00556 -0.00206 0.42281 D206 -2.74091 -0.00045 -0.00917 0.00247 -0.00671 -2.74761 D207 2.98559 0.00010 -0.00062 0.00136 0.00074 2.98633 D208 0.92084 -0.00009 -0.00149 0.00260 0.00112 0.92196 D209 -1.11577 0.00017 -0.00165 0.00338 0.00172 -1.11404 D210 0.96292 0.00042 -0.00061 0.00078 0.00017 0.96309 D211 -1.10184 0.00024 -0.00148 0.00202 0.00055 -1.10129 D212 -3.13845 0.00050 -0.00164 0.00280 0.00116 -3.13729 D213 -1.19283 0.00018 -0.00004 -0.00066 -0.00070 -1.19354 D214 3.02560 0.00000 -0.00090 0.00058 -0.00033 3.02527 D215 0.98899 0.00025 -0.00107 0.00135 0.00028 0.98927 D216 -0.97517 0.00020 -0.00044 0.00090 0.00046 -0.97472 D217 -3.06866 0.00037 -0.00039 0.00121 0.00081 -3.06785 D218 1.10327 0.00021 -0.00069 0.00164 0.00095 1.10422 D219 -2.96421 -0.00022 -0.00049 0.00079 0.00030 -2.96391 D220 -0.85712 0.00001 0.00011 -0.00148 -0.00137 -0.85849 D221 1.18921 0.00024 0.00053 -0.00139 -0.00086 1.18835 D222 -1.01867 -0.00052 0.00013 0.00297 0.00310 -1.01557 D223 0.98885 -0.00011 0.00010 0.00557 0.00567 0.99452 D224 3.08958 0.00015 0.00012 0.00748 0.00760 3.09717 D225 1.03957 -0.00043 0.00112 0.00121 0.00233 1.04190 D226 3.04709 -0.00003 0.00109 0.00381 0.00489 3.05198 D227 -1.13537 0.00024 0.00111 0.00572 0.00682 -1.12854 D228 3.08160 -0.00040 0.00045 0.00297 0.00342 3.08502 D229 -1.19407 0.00001 0.00042 0.00557 0.00599 -1.18808 D230 0.90666 0.00027 0.00044 0.00747 0.00792 0.91458 D231 -0.81902 -0.00015 -0.00070 0.00450 0.00380 -0.81522 D232 1.33168 0.00008 -0.00069 0.00578 0.00508 1.33677 D233 -2.87951 0.00015 -0.00114 0.00658 0.00544 -2.87406 D234 -1.03991 0.00038 0.00106 -0.00633 -0.00527 -1.04518 D235 1.01723 -0.00007 0.00008 -0.00416 -0.00407 1.01316 D236 3.07634 -0.00002 -0.00011 -0.00367 -0.00378 3.07256 D237 -3.07767 0.00024 0.00041 -0.00866 -0.00825 -3.08592 D238 -1.02053 -0.00022 -0.00056 -0.00649 -0.00705 -1.02758 D239 1.03858 -0.00017 -0.00076 -0.00600 -0.00675 1.03183 D240 1.13695 -0.00007 0.00061 -0.00908 -0.00846 1.12849 D241 -3.08909 -0.00053 -0.00037 -0.00690 -0.00727 -3.09635 D242 -1.02998 -0.00048 -0.00056 -0.00641 -0.00697 -1.03695 D243 -1.50144 -0.00007 0.00172 -0.01462 -0.01290 -1.51434 D244 2.62763 0.00092 0.00175 -0.01126 -0.00951 2.61811 D245 0.59358 0.00027 0.00216 -0.01227 -0.01011 0.58347 D246 3.10350 -0.00074 -0.00702 0.00374 -0.00328 3.10022 D247 -0.01301 0.00072 0.00613 -0.00458 0.00155 -0.01146 D248 1.07145 0.00002 0.00041 -0.00119 -0.00078 1.07067 D249 -3.12557 -0.00002 0.00038 -0.00112 -0.00074 -3.12631 D250 -1.03618 -0.00002 0.00051 -0.00119 -0.00068 -1.03687 Item Value Threshold Converged? Maximum Force 0.012850 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.184362 0.001800 NO RMS Displacement 0.033132 0.001200 NO Predicted change in Energy=-7.763143D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:43:10 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345878 -0.021446 2.414262 2 6 0 -4.264816 -0.468597 0.220300 3 6 0 -5.549301 0.196194 0.711963 4 6 0 -5.807007 -0.208817 2.178682 5 6 0 -4.552110 -0.074387 2.996444 6 1 0 -6.379307 -0.178270 0.095404 7 1 0 -6.564956 0.479518 2.577520 8 1 0 -4.645153 -0.018631 4.073800 9 1 0 -4.362323 -1.554898 0.233572 10 8 0 -3.144590 -0.083541 1.062836 11 8 0 -3.843665 0.045468 -1.005117 12 8 0 -5.489339 1.606841 0.621382 13 1 0 -4.666431 1.853602 0.172231 14 8 0 -6.231760 -1.566708 2.280521 15 1 0 -7.170518 -1.613673 2.034940 16 6 0 -2.043412 0.284729 3.087946 17 8 0 -1.762938 -0.158137 4.309476 18 8 0 -1.208345 0.971180 2.506531 19 6 0 -2.472182 -1.221696 4.988203 20 1 0 -3.199032 -0.789166 5.679082 21 1 0 -2.967745 -1.887575 4.280617 22 1 0 -1.710514 -1.760786 5.552060 23 6 0 -2.684449 0.100807 -3.011176 24 6 0 -1.290167 -1.266540 -1.527569 25 6 0 -2.093445 -2.500617 -1.983070 26 6 0 -3.558466 -2.113058 -2.346028 27 6 0 -3.841391 -0.603331 -2.287241 28 1 0 -2.591647 -0.298994 -4.029360 29 1 0 -2.134121 -3.166466 -1.109743 30 1 0 -3.667123 -2.374767 -3.406922 31 1 0 -4.789268 -0.398146 -2.794798 32 1 0 -1.598939 -1.073931 -0.492837 33 8 0 -1.473100 -0.085935 -2.297965 34 8 0 0.091941 -1.452459 -1.426818 35 8 0 -1.530125 -3.170401 -3.092894 36 1 0 -0.712957 -3.609598 -2.776758 37 8 0 -4.531177 -2.797780 -1.566935 38 1 0 -4.627777 -3.697278 -1.917361 39 6 0 -2.993140 1.588671 -3.165831 40 8 0 -2.240132 2.399327 -2.387621 41 8 0 -3.859479 1.971860 -3.914263 42 6 0 1.865055 -0.364369 -2.684994 43 6 0 2.609168 -1.110439 -0.495656 44 6 0 2.942452 -2.397029 -1.278909 45 6 0 1.853942 -2.771440 -2.335111 46 6 0 0.924632 -1.580008 -2.597143 47 1 0 2.755306 -0.674212 -3.256306 48 1 0 3.005941 -3.209694 -0.538919 49 1 0 2.397444 -2.995350 -3.262300 50 1 0 0.330914 -1.697695 -3.502121 51 1 0 1.778372 -1.296497 0.179487 52 8 0 2.251241 -0.006261 -1.359181 53 8 0 3.751580 -0.696206 0.207035 54 8 0 4.165639 -2.246971 -1.980456 55 1 0 4.807972 -1.900482 -1.335797 56 8 0 1.041789 -3.882144 -1.954620 57 1 0 1.567532 -4.693158 -2.044638 58 6 0 1.292990 0.855331 -3.418984 59 8 0 1.858829 2.061115 -3.178131 60 8 0 0.361907 0.763106 -4.181352 61 6 0 3.276807 2.207040 -2.938226 62 1 0 3.796804 2.222235 -3.900894 63 1 0 3.397257 3.176210 -2.452268 64 1 0 3.669461 1.418150 -2.296535 65 6 0 4.971820 0.347310 1.960778 66 6 0 4.097599 2.542439 1.549321 67 6 0 2.722939 1.964646 1.190948 68 6 0 2.517188 0.646568 1.954668 69 6 0 3.643472 -0.339712 1.594879 70 1 0 4.982565 0.497485 3.050793 71 1 0 2.708754 1.757720 0.121765 72 1 0 2.624082 0.844218 3.029717 73 1 0 3.536438 -1.252627 2.192187 74 1 0 4.346040 3.395840 0.909088 75 8 0 5.123719 1.604410 1.302659 76 8 0 4.009578 2.936461 2.904767 77 1 0 4.799362 3.453874 3.131452 78 8 0 1.668013 2.895685 1.425924 79 1 0 1.813779 3.279062 2.309191 80 8 0 1.230243 0.085247 1.709959 81 1 0 0.582432 0.462655 2.336783 82 6 0 6.164639 -0.556912 1.639560 83 8 0 7.254203 0.132519 1.298409 84 8 0 6.099722 -1.764582 1.727517 85 6 0 8.432168 -0.660764 1.034320 86 1 0 8.253170 -1.337214 0.195272 87 1 0 9.213784 0.057799 0.791011 88 1 0 8.700788 -1.245306 1.917128 89 6 0 -2.486819 3.815064 -2.587103 90 1 0 -1.783263 4.329720 -1.932197 91 1 0 -2.305721 4.081821 -3.629366 92 1 0 -3.517583 4.059618 -2.322086 93 19 0 -0.445965 1.441101 -0.171335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0766407 0.0387339 0.0339953 Leave Link 202 at Thu Oct 23 09:43:10 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9400.6936459133 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:43:10 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.78D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 799 803 803 807 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:43:13 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:43:13 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000647 -0.000504 0.004571 Rot= 1.000000 0.000467 -0.000160 -0.000109 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83555115264 Leave Link 401 at Thu Oct 23 09:43:33 2014, MaxMem= 1048576000 cpu: 159.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05639185354 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05639185354 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-03 BMatP= 4.01D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.918 Goal= None Shift= 0.000 GapD= 0.918 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.41D-04 MaxDP=1.84D-02 OVMax= 1.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-04 CP: 1.00D+00 E= -3496.06339097329 Delta-E= -0.006999119751 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06339097329 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 4.01D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.376D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.375D-01 0.104D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=1.97D-03 DE=-7.00D-03 OVMax= 2.82D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 1.00D+00 1.04D+00 E= -3496.06333001785 Delta-E= 0.000060955444 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06339097329 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.456D-01 0.660D+00 0.386D+00 Coeff-En: 0.000D+00 0.608D+00 0.392D+00 Coeff: -0.152D-01 0.625D+00 0.390D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.00D-03 DE= 6.10D-05 OVMax= 2.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.22D-06 CP: 1.00D+00 1.06D+00 4.75D-01 E= -3496.06351328981 Delta-E= -0.000183271966 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06351328981 IErMin= 4 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.219D-01 0.253D+00 0.238D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.104D-01 0.990D+00 Coeff: -0.219D-01 0.252D+00 0.238D+00 0.531D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=6.48D-04 DE=-1.83D-04 OVMax= 7.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.48D-06 CP: 1.00D+00 1.07D+00 5.16D-01 6.79D-01 E= -3496.06352435751 Delta-E= -0.000011067696 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06352435751 IErMin= 5 ErrMin= 3.67D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-02 0.692D-01 0.959D-01 0.333D+00 0.510D+00 Coeff: -0.746D-02 0.692D-01 0.959D-01 0.333D+00 0.510D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.82D-04 DE=-1.11D-05 OVMax= 1.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.07D+00 5.26D-01 7.45D-01 6.90D-01 E= -3496.06352597471 Delta-E= -0.000001617198 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06352597471 IErMin= 6 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-03 0.887D-03 0.152D-01 0.884D-01 0.236D+00 0.661D+00 Coeff: -0.725D-03 0.887D-03 0.152D-01 0.884D-01 0.236D+00 0.661D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=4.65D-05 DE=-1.62D-06 OVMax= 4.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.07D+00 5.30D-01 7.60D-01 7.30D-01 CP: 7.21D-01 E= -3496.06352605402 Delta-E= -0.000000079313 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06352605402 IErMin= 7 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.644D-02-0.142D-02 0.139D-01 0.733D-01 0.348D+00 Coeff-Com: 0.572D+00 Coeff: 0.331D-03-0.644D-02-0.142D-02 0.139D-01 0.733D-01 0.348D+00 Coeff: 0.572D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.16D-05 DE=-7.93D-08 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.40D-08 CP: 1.00D+00 1.07D+00 5.30D-01 7.62D-01 7.40D-01 CP: 7.70D-01 6.49D-01 E= -3496.06352606571 Delta-E= -0.000000011694 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06352606571 IErMin= 8 ErrMin= 5.00D-07 ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.347D-02-0.196D-02 0.159D-03 0.189D-01 0.128D+00 Coeff-Com: 0.294D+00 0.564D+00 Coeff: 0.225D-03-0.347D-02-0.196D-02 0.159D-03 0.189D-01 0.128D+00 Coeff: 0.294D+00 0.564D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=3.83D-06 DE=-1.17D-08 OVMax= 5.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.07D+00 5.30D-01 7.63D-01 7.42D-01 CP: 7.79D-01 6.87D-01 7.13D-01 E= -3496.06352606616 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06352606616 IErMin= 9 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-04-0.130D-02-0.101D-02-0.168D-02 0.202D-02 0.338D-01 Coeff-Com: 0.106D+00 0.344D+00 0.518D+00 Coeff: 0.935D-04-0.130D-02-0.101D-02-0.168D-02 0.202D-02 0.338D-01 Coeff: 0.106D+00 0.344D+00 0.518D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.25D-06 DE=-4.44D-10 OVMax= 2.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.07D+00 5.30D-01 7.63D-01 7.42D-01 CP: 7.82D-01 6.96D-01 7.81D-01 6.80D-01 E= -3496.06352606726 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06352606726 IErMin=10 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-04-0.283D-03-0.331D-03-0.104D-02-0.151D-02 0.238D-02 Coeff-Com: 0.235D-01 0.133D+00 0.319D+00 0.526D+00 Coeff: 0.244D-04-0.283D-03-0.331D-03-0.104D-02-0.151D-02 0.238D-02 Coeff: 0.235D-01 0.133D+00 0.319D+00 0.526D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=6.65D-07 DE=-1.11D-09 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -3496.06352607 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0075 KE= 3.470014913658D+03 PE=-2.697296306120D+04 EE= 1.060619097556D+04 Leave Link 502 at Thu Oct 23 09:48:39 2014, MaxMem= 1048576000 cpu: 2439.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:48:40 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:48:40 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:50:14 2014, MaxMem= 1048576000 cpu: 750.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.34487049D-02-4.21777738D-01 2.06559950D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047529 0.000670173 -0.001467411 2 6 0.002431995 -0.001791284 0.001558796 3 6 -0.000558509 0.000680238 -0.001701368 4 6 -0.000513191 0.001610526 -0.000206945 5 6 -0.000492632 -0.000546540 0.000532304 6 1 0.000401201 -0.000723256 -0.000603040 7 1 0.000059279 -0.000054277 -0.000033534 8 1 -0.000117405 0.000162799 -0.000185858 9 1 -0.000283143 -0.000277527 -0.000628461 10 8 -0.000039789 -0.000856195 0.001487268 11 8 -0.003034285 0.003820916 -0.001533821 12 8 0.001709042 0.000086083 0.004414119 13 1 -0.001193127 -0.000636269 -0.003203295 14 8 0.000140588 -0.000878402 -0.000003261 15 1 0.000151266 0.000257965 0.000062395 16 6 -0.000189311 -0.000780208 0.000268074 17 8 0.000055786 -0.000086356 -0.000196142 18 8 -0.001054985 -0.000215235 0.000981640 19 6 0.000128278 0.000602472 -0.000181212 20 1 -0.000063750 0.000008838 0.000070956 21 1 -0.000026473 0.000044637 -0.000087013 22 1 0.000097503 0.000086932 -0.000073080 23 6 0.001339996 -0.000115723 -0.000316125 24 6 0.001440145 -0.000976734 -0.000224682 25 6 -0.002008636 0.000925672 -0.000309599 26 6 0.000706131 -0.001054411 0.000510153 27 6 0.000296126 -0.002784807 0.001164791 28 1 0.000053459 0.000094853 0.000258113 29 1 0.000177081 -0.000199397 0.000304909 30 1 -0.000261162 0.000361754 -0.000455215 31 1 -0.000037521 0.000035163 0.000122460 32 1 0.000342940 0.000470791 0.000031934 33 8 -0.000982003 0.000578189 0.000469961 34 8 -0.001145670 -0.001750072 0.000274654 35 8 -0.000236558 -0.000406005 0.000242180 36 1 0.000284989 -0.000675132 -0.000622474 37 8 -0.000915623 0.000799101 -0.000413423 38 1 0.000631677 -0.000172211 0.000643109 39 6 0.000469157 0.000411935 0.000137016 40 8 -0.000468419 0.000526090 -0.000748969 41 8 0.000568532 0.000904997 0.000642730 42 6 0.000389430 0.000107928 0.000038466 43 6 -0.000343773 -0.001652584 0.000513994 44 6 -0.000140515 0.000180241 -0.000006841 45 6 0.000002085 0.000134010 -0.000112508 46 6 0.000291727 0.000649072 -0.000705061 47 1 -0.000107149 -0.000039891 -0.000041674 48 1 -0.000006256 0.000003871 0.000110930 49 1 -0.000076487 0.000133740 -0.000064419 50 1 0.000072993 -0.000145774 0.000209648 51 1 0.000473047 0.000286379 -0.000266739 52 8 0.000364408 0.000542617 0.001302991 53 8 0.000592995 0.002482180 -0.000778274 54 8 0.000356847 -0.000107918 -0.000085622 55 1 0.000103496 -0.000059950 0.000081014 56 8 -0.000357708 0.000460402 0.000172937 57 1 -0.000230014 0.000116445 0.000003195 58 6 -0.000902838 -0.001303399 -0.000296593 59 8 -0.001235818 0.000711585 0.001034484 60 8 0.001499586 0.000788332 -0.000808058 61 6 0.000791999 -0.000294389 -0.000374760 62 1 -0.000049842 -0.000050474 -0.000071562 63 1 -0.000197958 0.000061211 -0.000103607 64 1 -0.000130198 0.000564067 0.000072838 65 6 0.000104804 0.000218651 0.000731979 66 6 0.000259281 0.000025963 -0.000344327 67 6 -0.000621949 -0.000108924 0.000659143 68 6 -0.000214829 0.000318411 -0.000139760 69 6 -0.000035243 -0.001642561 0.000354977 70 1 -0.000422901 0.000120108 0.000260765 71 1 0.000087849 -0.000289651 -0.000909727 72 1 -0.000128964 0.000088834 0.000081811 73 1 -0.000108699 0.000027082 0.000176458 74 1 -0.000025222 0.000048230 -0.000046508 75 8 -0.000046633 -0.000133317 0.000160053 76 8 0.000113175 -0.000087975 0.000109698 77 1 -0.000050094 -0.000014453 -0.000064647 78 8 0.000330142 -0.000525766 -0.000515372 79 1 0.000028902 -0.000213705 -0.000224049 80 8 0.001111050 0.000104204 -0.000083125 81 1 0.000287565 0.000498363 0.000449957 82 6 -0.001057361 -0.000164725 -0.003216068 83 8 0.000576733 -0.000308810 0.000879753 84 8 0.000524001 0.000044101 0.001118421 85 6 -0.000286458 0.000185553 0.000144000 86 1 -0.000037244 -0.000023198 -0.000019966 87 1 -0.000007078 0.000018750 0.000026621 88 1 0.000088818 -0.000032689 -0.000019604 89 6 -0.000291867 -0.000933237 -0.000043565 90 1 -0.000041226 0.000034938 0.000022697 91 1 0.000056197 0.000054846 -0.000203858 92 1 -0.000072143 0.000161334 0.000005634 93 19 0.000903889 0.000801859 -0.000158800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414119 RMS 0.000795116 Leave Link 716 at Thu Oct 23 09:50:14 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009757131 RMS 0.001039387 Search for a local minimum. Step number 42 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10394D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 42 DE= -1.15D-03 DEPred=-7.76D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.8154D+00 9.2244D-01 Trust test= 1.49D+00 RLast= 3.07D-01 DXMaxT set to 1.67D+00 ITU= 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 ITU= 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00175 0.00286 0.00304 0.00334 Eigenvalues --- 0.00337 0.00460 0.00541 0.00608 0.00696 Eigenvalues --- 0.00969 0.01018 0.01087 0.01174 0.01291 Eigenvalues --- 0.01326 0.01395 0.01485 0.01500 0.01510 Eigenvalues --- 0.01521 0.01527 0.01548 0.01563 0.01589 Eigenvalues --- 0.01608 0.01684 0.01700 0.01710 0.01728 Eigenvalues --- 0.01798 0.01914 0.01970 0.02106 0.02233 Eigenvalues --- 0.02285 0.02342 0.02430 0.02752 0.02851 Eigenvalues --- 0.03071 0.03114 0.03244 0.03485 0.03549 Eigenvalues --- 0.03724 0.03786 0.03823 0.03912 0.04293 Eigenvalues --- 0.04372 0.04427 0.04454 0.04587 0.04687 Eigenvalues --- 0.04745 0.04799 0.04900 0.04944 0.04989 Eigenvalues --- 0.05012 0.05131 0.05268 0.05317 0.05399 Eigenvalues --- 0.05456 0.05548 0.05638 0.05678 0.05782 Eigenvalues --- 0.05813 0.05965 0.06074 0.06285 0.06361 Eigenvalues --- 0.06468 0.06531 0.06623 0.06675 0.06814 Eigenvalues --- 0.06927 0.07048 0.07109 0.07164 0.07232 Eigenvalues --- 0.07368 0.07442 0.07653 0.07830 0.07932 Eigenvalues --- 0.08040 0.08187 0.08635 0.08780 0.08945 Eigenvalues --- 0.09090 0.09629 0.10122 0.10166 0.10231 Eigenvalues --- 0.10303 0.10341 0.10376 0.10694 0.10775 Eigenvalues --- 0.10781 0.10834 0.10860 0.11490 0.11653 Eigenvalues --- 0.11920 0.12107 0.13019 0.13677 0.14035 Eigenvalues --- 0.14792 0.15110 0.15283 0.15630 0.15773 Eigenvalues --- 0.15845 0.15904 0.15924 0.15957 0.15973 Eigenvalues --- 0.15979 0.15998 0.16000 0.16002 0.16004 Eigenvalues --- 0.16008 0.16014 0.16024 0.16034 0.16042 Eigenvalues --- 0.16075 0.16122 0.16238 0.16402 0.16526 Eigenvalues --- 0.16885 0.17308 0.17566 0.17910 0.18373 Eigenvalues --- 0.18783 0.19225 0.19328 0.19485 0.19841 Eigenvalues --- 0.20044 0.20132 0.20428 0.20798 0.21501 Eigenvalues --- 0.22028 0.23026 0.23368 0.23745 0.23937 Eigenvalues --- 0.24083 0.24559 0.24683 0.24833 0.24902 Eigenvalues --- 0.24923 0.24985 0.25026 0.25129 0.25473 Eigenvalues --- 0.25526 0.25780 0.26171 0.26300 0.26354 Eigenvalues --- 0.26444 0.26613 0.26747 0.27164 0.27515 Eigenvalues --- 0.27808 0.28149 0.28558 0.28766 0.29590 Eigenvalues --- 0.30481 0.31010 0.31155 0.31197 0.31431 Eigenvalues --- 0.31479 0.31530 0.31561 0.31588 0.31615 Eigenvalues --- 0.31695 0.31720 0.31768 0.31832 0.31885 Eigenvalues --- 0.31959 0.32021 0.32048 0.32093 0.32117 Eigenvalues --- 0.32888 0.33059 0.33297 0.33555 0.33676 Eigenvalues --- 0.33965 0.34031 0.34151 0.34182 0.34223 Eigenvalues --- 0.34240 0.34304 0.34371 0.34382 0.34461 Eigenvalues --- 0.35674 0.36566 0.37430 0.38612 0.39667 Eigenvalues --- 0.40069 0.40656 0.40824 0.41298 0.41477 Eigenvalues --- 0.42065 0.42347 0.42695 0.43332 0.43427 Eigenvalues --- 0.43519 0.43934 0.43958 0.44318 0.44488 Eigenvalues --- 0.44767 0.45068 0.45360 0.45504 0.45710 Eigenvalues --- 0.45821 0.46092 0.47481 0.48295 0.49305 Eigenvalues --- 0.51559 0.52724 0.53005 0.54431 0.55573 Eigenvalues --- 0.56560 0.56886 0.57531 0.57635 0.57775 Eigenvalues --- 0.57884 0.58016 0.58225 0.63988 0.75852 Eigenvalues --- 0.91357 0.97419 0.98043 0.98775 1.01274 Eigenvalues --- 1.36634 1.65252 9.27783 RFO step: Lambda=-3.71010276D-03 EMin= 4.40064024D-04 Quartic linear search produced a step of 1.55897. Iteration 1 RMS(Cart)= 0.07238027 RMS(Int)= 0.02206402 Iteration 2 RMS(Cart)= 0.01724296 RMS(Int)= 0.00688491 Iteration 3 RMS(Cart)= 0.00696460 RMS(Int)= 0.00039446 Iteration 4 RMS(Cart)= 0.00031995 RMS(Int)= 0.00023733 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00023733 ITry= 1 IFail=0 DXMaxC= 6.90D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53303 -0.00016 0.00003 -0.00099 -0.00053 2.53251 R2 2.58466 0.00044 -0.00654 -0.01249 -0.01902 2.56564 R3 2.83081 -0.00063 0.00034 0.00028 0.00062 2.83144 R4 2.88676 0.00009 -0.00129 -0.00173 -0.00338 2.88338 R5 2.06122 0.00030 -0.00124 -0.00058 -0.00182 2.05940 R6 2.74696 0.00065 0.00492 0.00364 0.00810 2.75506 R7 2.63431 0.00155 -0.00110 0.00081 -0.00029 2.63402 R8 2.91637 -0.00062 -0.00238 -0.00159 -0.00402 2.91235 R9 2.07808 0.00028 0.00222 0.00429 0.00652 2.08460 R10 2.67363 -0.00061 -0.00097 -0.00238 -0.00335 2.67028 R11 2.84187 -0.00150 -0.00205 -0.00128 -0.00285 2.83902 R12 2.07643 -0.00009 -0.00031 -0.00035 -0.00066 2.07578 R13 2.69553 0.00052 -0.00077 -0.00090 -0.00167 2.69386 R14 2.04620 -0.00017 0.00047 0.00035 0.00082 2.04702 R15 2.71541 -0.00012 -0.00071 -0.00109 -0.00180 2.71362 R16 1.83197 0.00031 -0.00028 0.00081 0.00053 1.83250 R17 1.83584 -0.00018 -0.00017 -0.00025 -0.00043 1.83541 R18 2.51194 -0.00060 -0.00290 0.00061 -0.00229 2.50964 R19 2.31951 -0.00130 -0.00035 0.00037 0.00002 2.31953 R20 2.73512 -0.00073 0.00267 0.00302 0.00569 2.74081 R21 2.06379 0.00009 0.00011 0.00016 0.00027 2.06406 R22 2.06115 0.00004 -0.00046 -0.00078 -0.00123 2.05991 R23 2.06031 -0.00001 -0.00018 0.00014 -0.00004 2.06027 R24 2.90207 0.00254 -0.00098 0.00534 0.00438 2.90646 R25 2.07453 -0.00027 -0.00043 -0.00027 -0.00070 2.07383 R26 2.67975 0.00027 -0.00195 -0.00168 -0.00365 2.67610 R27 2.88637 0.00111 0.00333 -0.00117 0.00216 2.88853 R28 2.91268 0.00167 -0.00204 0.00084 -0.00125 2.91143 R29 2.07277 0.00002 -0.00051 -0.00180 -0.00231 2.07046 R30 2.68634 0.00019 0.00299 0.00544 0.00837 2.69471 R31 2.64220 0.00122 -0.00122 0.00109 -0.00012 2.64207 R32 2.94472 -0.00039 0.00065 -0.00025 0.00042 2.94514 R33 2.07673 0.00036 -0.00047 -0.00001 -0.00047 2.07626 R34 2.67091 0.00083 0.00119 0.00148 0.00268 2.67358 R35 2.90476 -0.00057 -0.00112 -0.00039 -0.00144 2.90332 R36 2.07508 0.00038 -0.00106 -0.00120 -0.00226 2.07282 R37 2.68713 0.00002 0.00287 0.00414 0.00701 2.69414 R38 2.06853 -0.00002 0.00055 0.00033 0.00088 2.06941 R39 2.72495 0.00189 -0.00043 -0.00042 -0.00085 2.72409 R40 1.85212 0.00034 -0.00012 0.00029 0.00017 1.85229 R41 1.83335 -0.00013 -0.00194 -0.00340 -0.00534 1.82801 R42 2.55623 -0.00110 0.00016 0.00128 0.00144 2.55767 R43 2.28143 -0.00052 -0.00045 0.00026 -0.00019 2.28124 R44 2.74171 -0.00057 0.00001 -0.00251 -0.00250 2.73920 R45 2.90913 0.00251 -0.00049 0.00122 0.00074 2.90987 R46 2.08294 -0.00005 0.00005 -0.00002 0.00003 2.08297 R47 2.69586 0.00108 0.00158 0.00070 0.00227 2.69814 R48 2.89916 0.00112 0.00378 -0.00147 0.00231 2.90147 R49 2.91525 -0.00055 0.00093 0.00224 0.00317 2.91842 R50 2.05334 -0.00058 -0.00015 -0.00090 -0.00106 2.05228 R51 2.73390 0.00023 0.00056 -0.00006 0.00049 2.73440 R52 2.65267 0.00044 0.00125 0.00350 0.00475 2.65742 R53 2.95221 0.00013 -0.00176 0.00049 -0.00127 2.95094 R54 2.08045 0.00007 -0.00015 0.00005 -0.00010 2.08035 R55 2.67973 0.00039 0.00050 0.00104 0.00154 2.68127 R56 2.89800 -0.00053 -0.00203 -0.00183 -0.00386 2.89413 R57 2.07458 -0.00001 -0.00004 -0.00008 -0.00013 2.07445 R58 2.69776 -0.00007 -0.00032 -0.00020 -0.00052 2.69724 R59 2.05740 -0.00020 0.00002 -0.00082 -0.00080 2.05660 R60 2.71548 -0.00093 -0.00185 -0.00107 -0.00291 2.71257 R61 1.84016 0.00010 -0.00013 -0.00008 -0.00021 1.83995 R62 1.83435 -0.00022 -0.00018 -0.00020 -0.00038 1.83398 R63 2.55784 0.00065 -0.00001 0.00279 0.00278 2.56062 R64 2.28073 -0.00071 -0.00052 0.00043 -0.00009 2.28064 R65 7.04904 -0.00043 0.02029 -0.00587 0.01442 7.06346 R66 2.73162 0.00035 0.00192 0.00202 0.00394 2.73556 R67 2.06781 0.00004 0.00015 -0.00007 0.00007 2.06788 R68 2.06141 -0.00001 -0.00024 -0.00025 -0.00049 2.06092 R69 2.05997 -0.00041 -0.00076 0.00088 0.00012 2.06009 R70 2.90944 -0.00058 0.00002 -0.00167 -0.00165 2.90779 R71 2.07939 0.00027 0.00016 0.00029 0.00045 2.07984 R72 2.69675 -0.00036 -0.00010 0.00037 0.00027 2.69701 R73 2.89296 0.00024 0.00019 -0.00077 -0.00058 2.89238 R74 2.89811 0.00021 0.00034 0.00205 0.00238 2.90049 R75 2.07002 0.00006 -0.00013 0.00013 0.00000 2.07002 R76 2.66824 -0.00058 -0.00260 -0.00185 -0.00445 2.66379 R77 2.67263 0.00001 0.00152 0.00238 0.00390 2.67653 R78 2.90485 -0.00020 0.00106 -0.00115 -0.00009 2.90477 R79 2.05813 0.00095 0.00122 0.00114 0.00236 2.06049 R80 2.69570 -0.00087 -0.00188 -0.00388 -0.00576 2.68994 R81 2.90963 -0.00061 -0.00094 0.00243 0.00149 2.91112 R82 2.07545 0.00008 -0.00003 -0.00014 -0.00017 2.07528 R83 2.69323 -0.00156 0.00047 0.00117 0.00164 2.69488 R84 2.07151 0.00008 0.00023 0.00032 0.00055 2.07206 R85 1.83494 -0.00006 -0.00002 -0.00014 -0.00016 1.83479 R86 1.84031 -0.00028 0.00002 0.00005 0.00007 1.84039 R87 1.84672 0.00029 0.00047 0.00025 0.00073 1.84745 R88 2.52039 -0.00006 -0.00013 0.00100 0.00087 2.52126 R89 2.29150 0.00001 -0.00033 -0.00010 -0.00043 2.29107 R90 2.72975 -0.00030 -0.00004 -0.00176 -0.00180 2.72795 R91 2.06459 0.00004 0.00000 0.00014 0.00015 2.06473 R92 2.05838 0.00000 -0.00005 0.00019 0.00014 2.05852 R93 2.06421 0.00002 0.00002 0.00020 0.00021 2.06443 R94 2.06038 0.00001 0.00021 -0.00019 0.00002 2.06039 R95 2.06168 0.00021 0.00029 0.00051 0.00080 2.06248 R96 2.06363 0.00011 0.00007 0.00023 0.00029 2.06392 A1 2.16493 0.00076 0.00800 0.01081 0.01758 2.18251 A2 2.20828 -0.00195 -0.01788 -0.02134 -0.03864 2.16963 A3 1.90252 0.00116 0.00937 0.00888 0.01874 1.92126 A4 1.93299 0.00032 -0.00406 0.00311 -0.00067 1.93232 A5 1.92428 -0.00049 0.00813 0.01579 0.02201 1.94629 A6 1.95679 -0.00346 -0.01190 -0.01654 -0.02830 1.92849 A7 1.90250 0.00001 -0.00099 -0.00678 -0.00737 1.89513 A8 1.98774 0.00031 -0.00305 0.00249 -0.00113 1.98661 A9 1.75077 0.00363 0.01451 0.00287 0.01860 1.76937 A10 1.90931 0.00067 0.00544 0.01023 0.01468 1.92399 A11 1.88179 -0.00006 -0.00456 -0.00569 -0.00977 1.87202 A12 1.95806 -0.00054 -0.00074 -0.00532 -0.00585 1.95221 A13 1.89384 -0.00072 -0.00545 -0.00529 -0.01021 1.88363 A14 1.90666 0.00013 -0.00414 -0.01051 -0.01446 1.89220 A15 1.91305 0.00051 0.00929 0.01668 0.02576 1.93880 A16 1.93264 0.00031 -0.00163 0.00084 -0.00147 1.93118 A17 1.87104 0.00013 -0.00044 0.00051 0.00016 1.87120 A18 1.94702 -0.00027 -0.00395 -0.00800 -0.01164 1.93537 A19 1.89888 0.00003 0.00127 0.00155 0.00316 1.90203 A20 1.86999 -0.00032 0.00419 0.00535 0.00958 1.87958 A21 1.94446 0.00014 0.00061 -0.00010 0.00034 1.94480 A22 2.11562 -0.00026 -0.00363 -0.00656 -0.01086 2.10476 A23 2.10300 0.00025 -0.00360 -0.00311 -0.00640 2.09660 A24 2.06456 0.00001 0.00723 0.00965 0.01718 2.08174 A25 2.06157 -0.00070 0.00325 0.01162 0.01178 2.07335 A26 2.23740 -0.00976 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-2.13912 D91 2.09402 -0.00016 -0.01389 0.00032 -0.01361 2.08041 D92 -2.19962 -0.00005 -0.02000 0.00044 -0.01960 -2.21922 D93 -0.09771 0.00031 -0.02590 -0.00701 -0.03289 -0.13060 D94 -2.10559 -0.00078 -0.01372 -0.00693 -0.02066 -2.12625 D95 -0.11605 -0.00066 -0.01982 -0.00682 -0.02665 -0.14270 D96 1.98586 -0.00030 -0.02573 -0.01426 -0.03994 1.94592 D97 1.23461 0.00002 -0.01682 -0.00611 -0.02285 1.21176 D98 -2.88676 0.00039 -0.01791 0.00128 -0.01671 -2.90348 D99 -0.83743 0.00004 -0.01771 -0.00597 -0.02367 -0.86110 D100 -1.20178 -0.00375 0.01605 -0.02062 -0.00461 -1.20639 D101 0.80566 -0.00066 0.01276 -0.01209 0.00061 0.80626 D102 2.88936 -0.00114 0.00851 -0.01027 -0.00181 2.88756 D103 3.08821 -0.00274 0.02322 -0.02072 0.00251 3.09072 D104 -1.18753 0.00036 0.01993 -0.01219 0.00772 -1.17981 D105 0.89617 -0.00012 0.01568 -0.01037 0.00531 0.90148 D106 1.02881 -0.00264 0.02279 -0.02063 0.00220 1.03101 D107 3.03624 0.00045 0.01951 -0.01210 0.00742 3.04366 D108 -1.16323 -0.00002 0.01525 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-1.52623 -0.00080 -0.01752 -0.00577 -0.02329 -1.54951 D127 2.77717 -0.00046 -0.01803 -0.00381 -0.02185 2.75532 D128 0.63953 -0.00003 -0.01829 -0.00415 -0.02244 0.61708 D129 0.76476 -0.00042 0.00650 0.00306 0.00952 0.77428 D130 -1.27451 0.00024 0.00955 0.00033 0.00987 -1.26463 D131 2.97858 0.00072 0.00567 0.00074 0.00642 2.98501 D132 2.78484 0.00081 -0.02174 -0.03544 -0.05742 2.72742 D133 -0.34615 0.00043 -0.02662 -0.03054 -0.05721 -0.40335 D134 1.39151 0.00265 0.00771 0.02127 0.02913 1.42064 D135 -1.42402 -0.00027 -0.02721 -0.03752 -0.06491 -1.48893 D136 1.72818 -0.00065 -0.03209 -0.03263 -0.06470 1.66348 D137 -2.81734 0.00157 0.00224 0.01919 0.02164 -2.79571 D138 0.64312 -0.00092 -0.02393 -0.03796 -0.06205 0.58107 D139 -2.48787 -0.00130 -0.02880 -0.03306 -0.06183 -2.54970 D140 -0.75021 0.00092 0.00553 0.01875 0.02450 -0.72571 D141 1.23365 0.00066 -0.00123 0.00273 0.00152 1.23517 D142 -0.84739 -0.00027 -0.00293 0.00152 -0.00141 -0.84880 D143 -2.95762 -0.00008 -0.00272 0.00420 0.00148 -2.95614 D144 -0.87299 0.00066 -0.00123 0.00117 -0.00003 -0.87301 D145 -2.95403 -0.00027 -0.00293 -0.00004 -0.00295 -2.95698 D146 1.21892 -0.00008 -0.00272 0.00264 -0.00006 1.21886 D147 -2.92078 0.00163 -0.00358 0.00311 -0.00046 -2.92124 D148 1.28136 0.00070 -0.00528 0.00190 -0.00338 1.27798 D149 -0.82888 0.00089 -0.00507 0.00458 -0.00050 -0.82937 D150 0.32402 0.00021 -0.00635 -0.00514 -0.01147 0.31255 D151 -1.79794 -0.00061 -0.00597 -0.00666 -0.01260 -1.81054 D152 2.40224 -0.00122 -0.00652 -0.00255 -0.00907 2.39318 D153 -2.30873 -0.00199 0.01550 0.03236 0.04786 -2.26088 D154 -0.19552 -0.00098 0.01234 0.03311 0.04546 -0.15006 D155 1.85267 -0.00128 0.01256 0.02906 0.04163 1.89430 D156 0.26862 -0.00134 0.00337 0.00218 0.00555 0.27416 D157 2.31336 -0.00105 0.00271 0.00370 0.00640 2.31976 D158 -1.85068 -0.00063 0.00608 0.00672 0.01280 -1.83787 D159 2.33089 -0.00041 0.00363 0.00135 0.00498 2.33587 D160 -1.90755 -0.00012 0.00297 0.00287 0.00584 -1.90171 D161 0.21160 0.00030 0.00634 0.00589 0.01224 0.22384 D162 -1.85766 -0.00058 0.00494 0.00069 0.00564 -1.85202 D163 0.18709 -0.00029 0.00428 0.00221 0.00650 0.19358 D164 2.30623 0.00013 0.00766 0.00524 0.01290 2.31913 D165 0.85881 0.00002 0.00192 0.00280 0.00472 0.86353 D166 3.01417 0.00007 0.00141 0.00453 0.00593 3.02010 D167 -1.20408 0.00008 0.00324 0.00585 0.00910 -1.19498 D168 -1.27034 -0.00404 -0.00151 -0.00743 -0.00895 -1.27929 D169 0.74580 0.00015 -0.00051 -0.00513 -0.00567 0.74013 D170 2.87111 -0.00075 -0.00057 -0.00674 -0.00734 2.86377 D171 2.99356 -0.00325 0.00074 -0.00902 -0.00827 2.98529 D172 -1.27348 0.00094 0.00174 -0.00672 -0.00499 -1.27847 D173 0.85183 0.00004 0.00168 -0.00833 -0.00665 0.84517 D174 0.90945 -0.00304 -0.00141 -0.00995 -0.01134 0.89811 D175 2.92559 0.00116 -0.00041 -0.00765 -0.00806 2.91753 D176 -1.23229 0.00025 -0.00047 -0.00926 -0.00972 -1.24201 D177 -1.28808 0.00044 -0.00782 -0.00763 -0.01547 -1.30355 D178 2.84873 -0.00042 -0.00358 -0.00381 -0.00738 2.84135 D179 0.78760 -0.00013 -0.00565 -0.00455 -0.01019 0.77742 D180 -2.92980 -0.00059 -0.03388 -0.02776 -0.06165 -2.99145 D181 -0.86319 -0.00099 -0.03077 -0.03359 -0.06435 -0.92754 D182 1.30646 -0.00067 -0.03327 -0.02925 -0.06251 1.24395 D183 0.61557 0.00002 0.04692 0.04180 0.08906 0.70464 D184 -2.53643 0.00040 0.05169 0.03698 0.08882 -2.44762 D185 1.99821 0.00033 0.02202 -0.00401 0.01752 2.01573 D186 1.42614 -0.00016 -0.03133 -0.06649 -0.09781 1.32832 D187 -2.81394 -0.00032 -0.03355 -0.06511 -0.09866 -2.91260 D188 -0.72177 -0.00055 -0.03452 -0.06900 -0.10352 -0.82528 D189 -2.99609 -0.00124 0.00167 -0.01313 -0.01147 -3.00756 D190 1.11647 0.00039 0.00479 -0.00664 -0.00184 1.11462 D191 -0.94872 -0.00016 0.00285 -0.00819 -0.00534 -0.95406 D192 1.18148 -0.00146 0.00084 -0.01395 -0.01309 1.16839 D193 -0.98915 0.00016 0.00397 -0.00745 -0.00347 -0.99262 D194 -3.05433 -0.00038 0.00203 -0.00900 -0.00697 -3.06130 D195 -0.97090 -0.00104 0.00061 -0.01114 -0.01053 -0.98143 D196 -3.14153 0.00059 0.00374 -0.00465 -0.00091 3.14075 D197 1.07647 0.00004 0.00180 -0.00620 -0.00440 1.07207 D198 1.00476 -0.00048 -0.00333 -0.00698 -0.01032 0.99445 D199 -1.08188 -0.00028 -0.00404 -0.00761 -0.01165 -1.09353 D200 -3.11513 -0.00065 -0.00450 -0.01063 -0.01513 -3.13026 D201 2.59639 0.00049 -0.00220 0.00774 0.00554 2.60193 D202 -0.57404 -0.00067 -0.00945 -0.00493 -0.01438 -0.58842 D203 -1.64624 0.00038 -0.00351 0.00888 0.00538 -1.64086 D204 1.46652 -0.00078 -0.01076 -0.00379 -0.01454 1.45198 D205 0.42281 0.00089 -0.00321 0.01116 0.00795 0.43077 D206 -2.74761 -0.00028 -0.01046 -0.00151 -0.01197 -2.75958 D207 2.98633 0.00009 0.00115 -0.00040 0.00074 2.98708 D208 0.92196 -0.00001 0.00174 0.00195 0.00368 0.92564 D209 -1.11404 0.00007 0.00269 0.00208 0.00476 -1.10928 D210 0.96309 0.00023 0.00027 -0.00296 -0.00270 0.96039 D211 -1.10129 0.00013 0.00085 -0.00062 0.00024 -1.10105 D212 -3.13729 0.00021 0.00180 -0.00048 0.00132 -3.13597 D213 -1.19354 0.00019 -0.00109 -0.00357 -0.00466 -1.19819 D214 3.02527 0.00010 -0.00051 -0.00122 -0.00172 3.02355 D215 0.98927 0.00017 0.00044 -0.00108 -0.00064 0.98864 D216 -0.97472 0.00022 0.00071 0.01109 0.01180 -0.96291 D217 -3.06785 0.00026 0.00127 0.01010 0.01137 -3.05648 D218 1.10422 0.00018 0.00148 0.01151 0.01299 1.11722 D219 -2.96391 -0.00014 0.00047 0.00201 0.00247 -2.96144 D220 -0.85849 0.00004 -0.00213 -0.00138 -0.00351 -0.86200 D221 1.18835 0.00015 -0.00134 -0.00198 -0.00331 1.18504 D222 -1.01557 -0.00034 0.00484 -0.00639 -0.00154 -1.01711 D223 0.99452 0.00001 0.00884 -0.00508 0.00376 0.99827 D224 3.09717 -0.00021 0.01184 -0.00526 0.00660 3.10377 D225 1.04190 -0.00025 0.00363 -0.00917 -0.00554 1.03636 D226 3.05198 0.00010 0.00763 -0.00786 -0.00024 3.05174 D227 -1.12854 -0.00012 0.01064 -0.00804 0.00260 -1.12595 D228 3.08502 -0.00049 0.00534 -0.00683 -0.00149 3.08353 D229 -1.18808 -0.00014 0.00933 -0.00552 0.00381 -1.18428 D230 0.91458 -0.00036 0.01234 -0.00570 0.00664 0.92122 D231 -0.81522 -0.00007 0.00592 0.00414 0.01006 -0.80516 D232 1.33677 0.00006 0.00793 0.00401 0.01193 1.34869 D233 -2.87406 -0.00008 0.00848 0.00544 0.01393 -2.86013 D234 -1.04518 0.00118 -0.00822 0.02146 0.01323 -1.03195 D235 1.01316 0.00028 -0.00635 0.01382 0.00746 1.02062 D236 3.07256 0.00042 -0.00589 0.01486 0.00896 3.08153 D237 -3.08592 0.00074 -0.01286 0.01978 0.00692 -3.07899 D238 -1.02758 -0.00015 -0.01099 0.01215 0.00115 -1.02642 D239 1.03183 -0.00002 -0.01053 0.01318 0.00265 1.03448 D240 1.12849 0.00073 -0.01319 0.02141 0.00824 1.13673 D241 -3.09635 -0.00017 -0.01133 0.01378 0.00246 -3.09389 D242 -1.03695 -0.00003 -0.01086 0.01481 0.00396 -1.03299 D243 -1.51434 -0.00029 -0.02012 -0.02585 -0.04597 -1.56031 D244 2.61811 0.00038 -0.01483 -0.02063 -0.03545 2.58266 D245 0.58347 -0.00005 -0.01576 -0.02250 -0.03827 0.54521 D246 3.10022 -0.00059 -0.00512 -0.00645 -0.01157 3.08864 D247 -0.01146 0.00061 0.00242 0.00666 0.00907 -0.00239 D248 1.07067 0.00002 -0.00122 -0.00179 -0.00302 1.06765 D249 -3.12631 -0.00002 -0.00115 -0.00192 -0.00307 -3.12938 D250 -1.03687 -0.00002 -0.00107 -0.00225 -0.00331 -1.04018 Item Value Threshold Converged? Maximum Force 0.009757 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.689985 0.001800 NO RMS Displacement 0.080365 0.001200 NO Predicted change in Energy=-3.255169D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:50:15 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.341055 -0.080761 2.386902 2 6 0 -4.300406 -0.528426 0.206342 3 6 0 -5.549425 0.187364 0.712023 4 6 0 -5.802259 -0.162644 2.191454 5 6 0 -4.536647 -0.032506 2.990407 6 1 0 -6.403163 -0.188904 0.123442 7 1 0 -6.541234 0.554695 2.573477 8 1 0 -4.599315 0.113971 4.061864 9 1 0 -4.459866 -1.606022 0.174758 10 8 0 -3.146708 -0.254144 1.054438 11 8 0 -3.884440 0.015007 -1.007951 12 8 0 -5.433298 1.591091 0.598968 13 1 0 -4.907352 1.782639 -0.192893 14 8 0 -6.262529 -1.505235 2.324643 15 1 0 -7.206942 -1.530676 2.099296 16 6 0 -2.042537 0.249694 3.057459 17 8 0 -1.773563 -0.173477 4.287209 18 8 0 -1.224470 0.965917 2.487890 19 6 0 -2.432448 -1.300696 4.918741 20 1 0 -3.145741 -0.927037 5.656721 21 1 0 -2.940401 -1.930087 4.187933 22 1 0 -1.638260 -1.853416 5.421148 23 6 0 -2.650541 0.117168 -2.971509 24 6 0 -1.291946 -1.293672 -1.489686 25 6 0 -2.092289 -2.513070 -1.985838 26 6 0 -3.543969 -2.112474 -2.387177 27 6 0 -3.831447 -0.605656 -2.301790 28 1 0 -2.519275 -0.267696 -3.990816 29 1 0 -2.164811 -3.189002 -1.122697 30 1 0 -3.610016 -2.343110 -3.457510 31 1 0 -4.761904 -0.391685 -2.838143 32 1 0 -1.610030 -1.129801 -0.454122 33 8 0 -1.468951 -0.079424 -2.216109 34 8 0 0.089969 -1.478559 -1.385368 35 8 0 -1.508414 -3.180616 -3.088167 36 1 0 -0.693416 -3.619021 -2.765132 37 8 0 -4.538450 -2.838756 -1.668792 38 1 0 -4.690508 -3.684144 -2.113708 39 6 0 -2.958400 1.607484 -3.115108 40 8 0 -2.225162 2.413921 -2.312686 41 8 0 -3.815922 2.002978 -3.867123 42 6 0 1.840300 -0.387462 -2.676243 43 6 0 2.603092 -1.073418 -0.480451 44 6 0 2.948723 -2.374282 -1.237643 45 6 0 1.858152 -2.790828 -2.274775 46 6 0 0.918339 -1.615025 -2.557197 47 1 0 2.738036 -0.697758 -3.235498 48 1 0 3.033305 -3.165702 -0.477099 49 1 0 2.397429 -3.034923 -3.199253 50 1 0 0.323623 -1.756806 -3.457541 51 1 0 1.782677 -1.257939 0.206799 52 8 0 2.219732 0.010801 -1.358664 53 8 0 3.746948 -0.625066 0.203728 54 8 0 4.163876 -2.221870 -1.954133 55 1 0 4.806808 -1.855108 -1.321565 56 8 0 1.053860 -3.893760 -1.857765 57 1 0 1.579762 -4.705461 -1.937981 58 6 0 1.242234 0.788058 -3.462307 59 8 0 1.722312 2.032070 -3.221397 60 8 0 0.359271 0.624784 -4.268675 61 6 0 3.138718 2.255834 -3.023246 62 1 0 3.644275 2.214835 -3.992871 63 1 0 3.219723 3.266175 -2.620707 64 1 0 3.573388 1.541508 -2.323795 65 6 0 4.990632 0.355555 1.971901 66 6 0 4.163867 2.569085 1.567973 67 6 0 2.775769 2.022074 1.207705 68 6 0 2.540152 0.707122 1.968083 69 6 0 3.648257 -0.296880 1.597647 70 1 0 5.003964 0.494002 3.063681 71 1 0 2.761320 1.815844 0.137120 72 1 0 2.645725 0.893906 3.045111 73 1 0 3.523446 -1.216420 2.181731 74 1 0 4.428151 3.418447 0.928716 75 8 0 5.172904 1.615026 1.325833 76 8 0 4.079067 2.967328 2.924543 77 1 0 4.878633 3.468919 3.152148 78 8 0 1.746928 2.977902 1.440313 79 1 0 1.907848 3.364531 2.319565 80 8 0 1.244019 0.168370 1.716186 81 1 0 0.599693 0.519246 2.362318 82 6 0 6.159058 -0.575338 1.638888 83 8 0 7.268768 0.088800 1.310956 84 8 0 6.066722 -1.780983 1.726984 85 6 0 8.428167 -0.731208 1.051596 86 1 0 8.239022 -1.400224 0.208722 87 1 0 9.228838 -0.031140 0.816123 88 1 0 8.677679 -1.325672 1.933526 89 6 0 -2.480200 3.828423 -2.500453 90 1 0 -1.805863 4.342474 -1.815030 91 1 0 -2.268162 4.112391 -3.532728 92 1 0 -3.521257 4.062764 -2.267780 93 19 0 -0.406292 1.423738 -0.168438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0766522 0.0386597 0.0340425 Leave Link 202 at Thu Oct 23 09:50:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9399.8845433720 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:50:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.81D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 798 798 808 809 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:50:18 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:50:18 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.006825 -0.006392 0.009171 Rot= 1.000000 0.000687 -0.000229 -0.000169 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83796849168 Leave Link 401 at Thu Oct 23 09:50:38 2014, MaxMem= 1048576000 cpu: 158.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00274565061 DIIS: error= 6.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00274565061 IErMin= 1 ErrMin= 6.32D-03 ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-02 BMatP= 3.60D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.918 Goal= None Shift= 0.000 GapD= 0.918 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.33D-04 MaxDP=6.44D-02 OVMax= 8.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.33D-04 CP: 9.99D-01 E= -3496.06493213929 Delta-E= -0.062186488678 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06493213929 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 3.60D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.244D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.240D-02 0.998D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.74D-02 DE=-6.22D-02 OVMax= 1.49D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 9.99D-01 1.03D+00 E= -3496.06442190487 Delta-E= 0.000510234426 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06493213929 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 1.58D-03 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: -0.419D-01 0.604D+00 0.437D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.860D-02 0.579D+00 0.430D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=9.25D-03 DE= 5.10D-04 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 9.99D-01 1.07D+00 4.93D-01 E= -3496.06652059912 Delta-E= -0.002098694256 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06652059912 IErMin= 4 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.58D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.225D-01 0.243D+00 0.242D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.243D+00 0.242D+00 0.538D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.10D-03 DE=-2.10D-03 OVMax= 4.28D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 9.99D-01 1.07D+00 5.36D-01 6.83D-01 E= -3496.06660451128 Delta-E= -0.000083912153 Rises=F Damp=F DIIS: error= 9.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06660451128 IErMin= 5 ErrMin= 9.05D-05 ErrMax= 9.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 1.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-02 0.691D-01 0.940D-01 0.354D+00 0.492D+00 Coeff: -0.823D-02 0.691D-01 0.940D-01 0.354D+00 0.492D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=9.22D-04 DE=-8.39D-05 OVMax= 1.74D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 9.99D-01 1.07D+00 5.37D-01 7.53D-01 6.22D-01 E= -3496.06662477876 Delta-E= -0.000020267484 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06662477876 IErMin= 6 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.392D-02 0.170D-01 0.110D+00 0.256D+00 0.614D+00 Coeff: -0.128D-02 0.392D-02 0.170D-01 0.110D+00 0.256D+00 0.614D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.58D-04 DE=-2.03D-05 OVMax= 2.50D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.99D-01 1.07D+00 5.43D-01 7.66D-01 6.74D-01 CP: 7.07D-01 E= -3496.06662597375 Delta-E= -0.000001194987 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06662597375 IErMin= 7 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.627D-02-0.168D-02 0.207D-01 0.903D-01 0.360D+00 Coeff-Com: 0.537D+00 Coeff: 0.259D-03-0.627D-02-0.168D-02 0.207D-01 0.903D-01 0.360D+00 Coeff: 0.537D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=7.89D-05 DE=-1.19D-06 OVMax= 9.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 9.99D-01 1.07D+00 5.43D-01 7.70D-01 6.85D-01 CP: 7.54D-01 6.01D-01 E= -3496.06662617207 Delta-E= -0.000000198321 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06662617207 IErMin= 8 ErrMin= 4.33D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.443D-02-0.280D-02 0.237D-02 0.325D-01 0.167D+00 Coeff-Com: 0.339D+00 0.466D+00 Coeff: 0.288D-03-0.443D-02-0.280D-02 0.237D-02 0.325D-01 0.167D+00 Coeff: 0.339D+00 0.466D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=3.00D-05 DE=-1.98D-07 OVMax= 4.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 9.99D-01 1.07D+00 5.43D-01 7.71D-01 6.86D-01 CP: 7.67D-01 6.34D-01 5.60D-01 E= -3496.06662620274 Delta-E= -0.000000030668 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06662620274 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.157D-02-0.133D-02-0.164D-02 0.560D-02 0.414D-01 Coeff-Com: 0.112D+00 0.262D+00 0.583D+00 Coeff: 0.117D-03-0.157D-02-0.133D-02-0.164D-02 0.560D-02 0.414D-01 Coeff: 0.112D+00 0.262D+00 0.583D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=7.08D-06 DE=-3.07D-08 OVMax= 1.27D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 9.99D-01 1.07D+00 5.43D-01 7.71D-01 6.87D-01 CP: 7.69D-01 6.49D-01 6.31D-01 7.40D-01 E= -3496.06662620583 Delta-E= -0.000000003098 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06662620583 IErMin=10 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-04-0.336D-03-0.396D-03-0.112D-02-0.494D-03 0.378D-02 Coeff-Com: 0.225D-01 0.892D-01 0.299D+00 0.588D+00 Coeff: 0.298D-04-0.336D-03-0.396D-03-0.112D-02-0.494D-03 0.378D-02 Coeff: 0.225D-01 0.892D-01 0.299D+00 0.588D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=1.84D-06 DE=-3.10D-09 OVMax= 2.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 9.99D-01 1.07D+00 5.43D-01 7.71D-01 6.88D-01 CP: 7.68D-01 6.51D-01 6.45D-01 7.73D-01 7.55D-01 E= -3496.06662620588 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06662620588 IErMin=11 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-05 0.152D-04-0.524D-04-0.431D-03-0.103D-02-0.329D-02 Coeff-Com: -0.173D-02 0.177D-01 0.965D-01 0.343D+00 0.549D+00 Coeff: 0.192D-05 0.152D-04-0.524D-04-0.431D-03-0.103D-02-0.329D-02 Coeff: -0.173D-02 0.177D-01 0.965D-01 0.343D+00 0.549D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=9.64D-07 DE=-4.55D-11 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -3496.06662621 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0075 KE= 3.470022125053D+03 PE=-2.697146973089D+04 EE= 1.060549643626D+04 Leave Link 502 at Thu Oct 23 09:56:21 2014, MaxMem= 1048576000 cpu: 2733.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:56:21 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:56:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:57:56 2014, MaxMem= 1048576000 cpu: 751.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.31787860D-02-3.99365221D-01 1.76648051D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583323 0.001344500 0.003683345 2 6 0.004582255 -0.002615596 0.002062237 3 6 -0.002791249 0.001967808 -0.000254940 4 6 -0.001104701 0.002995733 -0.000362602 5 6 -0.000269686 -0.001414611 -0.000933623 6 1 0.001111725 -0.000027457 -0.000841122 7 1 -0.000048613 -0.000039967 0.000040133 8 1 -0.000674067 -0.000021169 -0.000263012 9 1 0.000453459 -0.000924297 -0.000830852 10 8 -0.001221218 -0.001238216 -0.003668241 11 8 -0.003408431 0.006050145 -0.002056894 12 8 0.001576308 -0.000537111 0.005556565 13 1 -0.000641333 -0.001744044 -0.003309303 14 8 0.000325524 -0.001769281 0.000684238 15 1 0.000058745 0.000303005 -0.000052776 16 6 -0.000130872 0.002331820 -0.000655714 17 8 -0.000091042 -0.002371905 0.000428784 18 8 -0.000851711 -0.001657147 -0.000049207 19 6 0.000317046 0.002027454 0.000398341 20 1 0.000163814 -0.000233694 -0.000020238 21 1 0.000090755 -0.000094329 -0.000216295 22 1 -0.000179760 -0.000332602 0.000197461 23 6 0.000524787 -0.000656955 -0.000796823 24 6 0.002754497 0.000251179 0.000802478 25 6 -0.002522114 0.000336970 -0.000757399 26 6 0.000430320 -0.004215336 0.000550314 27 6 0.000473046 -0.003312866 0.001307955 28 1 0.000188256 0.000299240 -0.000218669 29 1 0.000229417 0.000013056 0.000184729 30 1 -0.000385494 0.000512297 -0.000989774 31 1 0.000184216 -0.000014522 0.000290936 32 1 0.000676260 0.000408299 0.000051036 33 8 -0.000205358 0.000872156 -0.001374314 34 8 -0.002488232 -0.002199271 -0.000045054 35 8 -0.000036945 -0.000274395 -0.000033969 36 1 -0.000776156 -0.000838846 0.000524765 37 8 0.000064508 0.005911377 0.000751464 38 1 0.001019709 -0.002072699 -0.000657095 39 6 -0.000038553 0.001008788 0.001970505 40 8 0.000196072 -0.001100915 -0.001174493 41 8 -0.000052701 -0.000335425 -0.000459616 42 6 0.000520820 0.000704624 -0.000095278 43 6 0.000774555 -0.001026180 0.000691932 44 6 0.000585569 0.000609569 0.000168867 45 6 0.000274527 0.000615671 0.000390598 46 6 0.000838138 0.000987008 -0.001401550 47 1 -0.000322198 -0.000083241 -0.000086037 48 1 -0.000057303 -0.000102335 0.000033960 49 1 -0.000088856 0.000026414 -0.000060364 50 1 0.000025626 0.000116450 0.000202781 51 1 0.000268922 0.000281907 0.000192350 52 8 0.000446303 0.000554096 -0.000246270 53 8 -0.000194350 0.001339937 -0.001220884 54 8 -0.000045680 -0.000339543 0.000221726 55 1 0.000193697 0.000010131 0.000058849 56 8 -0.000286394 0.000279599 -0.000598293 57 1 -0.000011985 -0.000097844 0.000051896 58 6 -0.001512642 -0.000597458 0.000377325 59 8 0.000396933 -0.000429498 0.001247792 60 8 0.000187848 -0.000014253 0.000015314 61 6 -0.000547063 0.000751739 0.000444593 62 1 0.000055818 -0.000297461 0.000119860 63 1 0.000028272 0.000094589 -0.000128645 64 1 -0.000140943 -0.000394113 -0.000043790 65 6 -0.000053940 0.000403779 0.000023146 66 6 -0.000590828 0.000995406 0.000443403 67 6 -0.000120399 -0.000338835 0.000206174 68 6 -0.000061497 -0.000366356 0.000152304 69 6 -0.000480714 -0.001066562 0.001134935 70 1 -0.000126709 0.000050863 0.000053735 71 1 -0.000081798 -0.000334373 -0.000403160 72 1 0.000195471 0.000475014 -0.000166516 73 1 -0.000119815 0.000002230 -0.000157666 74 1 0.000039328 0.000009316 -0.000071815 75 8 0.000252476 -0.000944781 0.000101379 76 8 0.000155009 -0.000576488 -0.000545617 77 1 -0.000000224 0.000027950 -0.000034377 78 8 -0.000483050 -0.000127126 -0.000422163 79 1 -0.000110662 -0.000334427 -0.000153540 80 8 0.001332965 -0.000174485 0.000002683 81 1 0.000866759 0.000842812 -0.000101302 82 6 0.000477978 0.000751853 -0.000482810 83 8 -0.000373324 -0.000181350 0.000362870 84 8 0.000057133 -0.000663983 0.000061811 85 6 0.000186579 -0.000083811 -0.000053062 86 1 -0.000029476 -0.000000742 -0.000009429 87 1 -0.000055235 0.000019943 0.000015745 88 1 -0.000022270 0.000007707 0.000002482 89 6 -0.000134650 0.000570499 -0.000187680 90 1 0.000035683 -0.000193334 0.000023743 91 1 0.000132653 -0.000070532 -0.000009635 92 1 0.000027773 -0.000262357 0.000144118 93 19 0.000776011 0.001981193 0.000270250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006050145 RMS 0.001150412 Leave Link 716 at Thu Oct 23 09:57:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013477909 RMS 0.001321055 Search for a local minimum. Step number 43 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13211D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 DE= -3.10D-03 DEPred=-3.26D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 2.8154D+00 3.2447D+00 Trust test= 9.52D-01 RLast= 1.08D+00 DXMaxT set to 2.82D+00 ITU= 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 ITU= 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00182 0.00285 0.00315 0.00334 Eigenvalues --- 0.00348 0.00455 0.00533 0.00551 0.00703 Eigenvalues --- 0.00970 0.01013 0.01074 0.01163 0.01283 Eigenvalues --- 0.01328 0.01392 0.01500 0.01502 0.01510 Eigenvalues --- 0.01521 0.01527 0.01549 0.01579 0.01590 Eigenvalues --- 0.01628 0.01693 0.01710 0.01719 0.01772 Eigenvalues --- 0.01843 0.01917 0.01973 0.02098 0.02233 Eigenvalues --- 0.02240 0.02322 0.02477 0.02743 0.02835 Eigenvalues --- 0.03048 0.03119 0.03244 0.03512 0.03554 Eigenvalues --- 0.03677 0.03757 0.03840 0.03905 0.04290 Eigenvalues --- 0.04349 0.04429 0.04451 0.04620 0.04706 Eigenvalues --- 0.04748 0.04787 0.04902 0.04928 0.04991 Eigenvalues --- 0.05012 0.05125 0.05240 0.05313 0.05398 Eigenvalues --- 0.05450 0.05541 0.05628 0.05684 0.05740 Eigenvalues --- 0.05806 0.05965 0.06151 0.06277 0.06368 Eigenvalues --- 0.06480 0.06555 0.06610 0.06662 0.06813 Eigenvalues --- 0.06925 0.07024 0.07119 0.07158 0.07238 Eigenvalues --- 0.07360 0.07398 0.07604 0.07776 0.07926 Eigenvalues --- 0.08041 0.08115 0.08596 0.08773 0.08944 Eigenvalues --- 0.09096 0.09592 0.10112 0.10155 0.10239 Eigenvalues --- 0.10320 0.10339 0.10358 0.10609 0.10757 Eigenvalues --- 0.10776 0.10840 0.10881 0.11488 0.11781 Eigenvalues --- 0.11882 0.12108 0.13270 0.13765 0.14041 Eigenvalues --- 0.14840 0.15187 0.15267 0.15650 0.15775 Eigenvalues --- 0.15843 0.15862 0.15908 0.15943 0.15964 Eigenvalues --- 0.15985 0.15993 0.15999 0.16003 0.16004 Eigenvalues --- 0.16005 0.16010 0.16018 0.16033 0.16039 Eigenvalues --- 0.16078 0.16145 0.16234 0.16462 0.16565 Eigenvalues --- 0.16865 0.17188 0.17648 0.17912 0.18299 Eigenvalues --- 0.18938 0.19279 0.19419 0.19552 0.19839 Eigenvalues --- 0.20068 0.20121 0.20347 0.20883 0.21479 Eigenvalues --- 0.21790 0.23017 0.23441 0.23737 0.23965 Eigenvalues --- 0.24111 0.24490 0.24711 0.24817 0.24896 Eigenvalues --- 0.24927 0.24982 0.25028 0.25130 0.25366 Eigenvalues --- 0.25525 0.25770 0.26120 0.26293 0.26343 Eigenvalues --- 0.26512 0.26595 0.26723 0.27195 0.27413 Eigenvalues --- 0.27756 0.28009 0.28469 0.28769 0.29589 Eigenvalues --- 0.30402 0.31001 0.31133 0.31215 0.31433 Eigenvalues --- 0.31461 0.31481 0.31549 0.31590 0.31596 Eigenvalues --- 0.31656 0.31705 0.31723 0.31770 0.31846 Eigenvalues --- 0.31964 0.32010 0.32037 0.32083 0.32117 Eigenvalues --- 0.32715 0.33051 0.33270 0.33493 0.33598 Eigenvalues --- 0.33958 0.34033 0.34149 0.34182 0.34217 Eigenvalues --- 0.34224 0.34240 0.34371 0.34378 0.34461 Eigenvalues --- 0.35689 0.36635 0.38020 0.38822 0.39701 Eigenvalues --- 0.40094 0.40683 0.40907 0.41252 0.41474 Eigenvalues --- 0.42022 0.42391 0.42706 0.43337 0.43423 Eigenvalues --- 0.43520 0.43933 0.43960 0.44312 0.44460 Eigenvalues --- 0.44782 0.45047 0.45365 0.45524 0.45785 Eigenvalues --- 0.45844 0.46127 0.48107 0.49203 0.49618 Eigenvalues --- 0.52000 0.52748 0.53209 0.54395 0.55559 Eigenvalues --- 0.56777 0.56933 0.57610 0.57652 0.57848 Eigenvalues --- 0.57996 0.58059 0.58224 0.63858 0.75137 Eigenvalues --- 0.91565 0.97431 0.98042 0.98828 1.01282 Eigenvalues --- 1.34047 1.65543 9.04570 RFO step: Lambda=-2.62078824D-03 EMin= 8.60029767D-04 Quartic linear search produced a step of 0.09907. Iteration 1 RMS(Cart)= 0.07511647 RMS(Int)= 0.00239854 Iteration 2 RMS(Cart)= 0.00298615 RMS(Int)= 0.00005609 Iteration 3 RMS(Cart)= 0.00004347 RMS(Int)= 0.00003745 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003745 ITry= 1 IFail=0 DXMaxC= 4.12D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53251 0.00001 -0.00005 0.00329 0.00327 2.53578 R2 2.56564 0.00406 -0.00188 -0.00226 -0.00417 2.56147 R3 2.83144 -0.00062 0.00006 0.00376 0.00383 2.83526 R4 2.88338 0.00224 -0.00034 0.00091 0.00055 2.88392 R5 2.05940 0.00087 -0.00018 -0.00027 -0.00045 2.05895 R6 2.75506 -0.00196 0.00080 -0.00323 -0.00249 2.75257 R7 2.63402 0.00298 -0.00003 0.00555 0.00552 2.63954 R8 2.91235 -0.00085 -0.00040 -0.00382 -0.00420 2.90815 R9 2.08460 -0.00040 0.00065 0.00043 0.00108 2.08567 R10 2.67028 -0.00237 -0.00033 -0.00615 -0.00649 2.66380 R11 2.83902 -0.00160 -0.00028 -0.00145 -0.00168 2.83734 R12 2.07578 0.00002 -0.00006 -0.00067 -0.00074 2.07504 R13 2.69386 0.00132 -0.00017 0.00395 0.00379 2.69765 R14 2.04702 -0.00022 0.00008 -0.00210 -0.00202 2.04500 R15 2.71362 0.00058 -0.00018 0.00183 0.00165 2.71527 R16 1.83250 0.00201 0.00005 0.00387 0.00392 1.83642 R17 1.83541 -0.00005 -0.00004 0.00002 -0.00002 1.83539 R18 2.50964 0.00112 -0.00023 0.00116 0.00093 2.51057 R19 2.31953 -0.00151 0.00000 -0.00148 -0.00148 2.31806 R20 2.74081 -0.00108 0.00056 -0.00277 -0.00220 2.73861 R21 2.06406 -0.00020 0.00003 0.00021 0.00024 2.06430 R22 2.05991 0.00016 -0.00012 0.00010 -0.00003 2.05989 R23 2.06027 0.00013 0.00000 0.00013 0.00013 2.06040 R24 2.90646 0.00191 0.00043 0.00534 0.00578 2.91224 R25 2.07383 0.00012 -0.00007 -0.00137 -0.00144 2.07239 R26 2.67610 0.00061 -0.00036 -0.00354 -0.00390 2.67220 R27 2.88853 -0.00043 0.00021 0.00074 0.00095 2.88948 R28 2.91143 0.00299 -0.00012 0.00364 0.00351 2.91495 R29 2.07046 -0.00009 -0.00023 -0.00127 -0.00150 2.06896 R30 2.69471 0.00077 0.00083 0.00344 0.00426 2.69897 R31 2.64207 0.00040 -0.00001 -0.00433 -0.00434 2.63773 R32 2.94514 -0.00062 0.00004 -0.00434 -0.00430 2.94084 R33 2.07626 0.00012 -0.00005 0.00140 0.00135 2.07760 R34 2.67358 -0.00019 0.00027 0.00135 0.00162 2.67520 R35 2.90332 -0.00111 -0.00014 -0.00119 -0.00133 2.90198 R36 2.07282 0.00088 -0.00022 0.00176 0.00154 2.07436 R37 2.69414 -0.00266 0.00069 -0.00101 -0.00032 2.69382 R38 2.06941 -0.00030 0.00009 -0.00054 -0.00046 2.06895 R39 2.72409 0.00100 -0.00008 -0.00108 -0.00117 2.72292 R40 1.85229 -0.00010 0.00002 0.00072 0.00074 1.85303 R41 1.82801 0.00195 -0.00053 0.00031 -0.00022 1.82779 R42 2.55767 -0.00119 0.00014 -0.00320 -0.00306 2.55461 R43 2.28124 0.00021 -0.00002 0.00076 0.00074 2.28198 R44 2.73920 0.00004 -0.00025 -0.00198 -0.00222 2.73698 R45 2.90987 0.00195 0.00007 0.00264 0.00271 2.91258 R46 2.08297 -0.00020 0.00000 -0.00082 -0.00081 2.08216 R47 2.69814 0.00035 0.00023 0.00176 0.00199 2.70013 R48 2.90147 -0.00003 0.00023 0.00205 0.00228 2.90375 R49 2.91842 -0.00076 0.00031 -0.00072 -0.00040 2.91802 R50 2.05228 -0.00013 -0.00010 -0.00208 -0.00219 2.05010 R51 2.73440 0.00082 0.00005 0.00290 0.00296 2.73735 R52 2.65742 -0.00017 0.00047 0.00306 0.00353 2.66095 R53 2.95094 0.00064 -0.00013 0.00221 0.00208 2.95302 R54 2.08035 0.00009 -0.00001 0.00001 0.00000 2.08036 R55 2.68127 -0.00005 0.00015 0.00106 0.00121 2.68248 R56 2.89413 0.00014 -0.00038 -0.00365 -0.00404 2.89010 R57 2.07445 0.00000 -0.00001 -0.00072 -0.00073 2.07372 R58 2.69724 -0.00014 -0.00005 0.00013 0.00008 2.69732 R59 2.05660 -0.00020 -0.00008 -0.00090 -0.00098 2.05561 R60 2.71257 -0.00049 -0.00029 0.00088 0.00059 2.71316 R61 1.83995 0.00017 -0.00002 0.00076 0.00074 1.84069 R62 1.83398 0.00007 -0.00004 0.00005 0.00002 1.83399 R63 2.56062 -0.00003 0.00028 0.00244 0.00271 2.56333 R64 2.28064 -0.00015 -0.00001 -0.00095 -0.00096 2.27968 R65 7.06346 0.00023 0.00143 -0.01816 -0.01674 7.04672 R66 2.73556 -0.00052 0.00039 0.00131 0.00170 2.73726 R67 2.06788 -0.00007 0.00001 -0.00016 -0.00016 2.06773 R68 2.06092 0.00004 -0.00005 -0.00001 -0.00006 2.06086 R69 2.06009 0.00017 0.00001 -0.00082 -0.00081 2.05928 R70 2.90779 -0.00024 -0.00016 -0.00169 -0.00184 2.90595 R71 2.07984 0.00006 0.00004 0.00015 0.00020 2.08004 R72 2.69701 -0.00036 0.00003 0.00013 0.00016 2.69717 R73 2.89238 0.00031 -0.00006 0.00026 0.00020 2.89258 R74 2.90049 0.00004 0.00024 0.00001 0.00024 2.90073 R75 2.07002 0.00006 0.00000 -0.00013 -0.00013 2.06989 R76 2.66379 0.00041 -0.00044 -0.00026 -0.00071 2.66308 R77 2.67653 -0.00072 0.00039 0.00029 0.00068 2.67721 R78 2.90477 -0.00077 -0.00001 -0.00290 -0.00291 2.90186 R79 2.06049 0.00046 0.00023 0.00109 0.00133 2.06182 R80 2.68994 0.00002 -0.00057 -0.00108 -0.00165 2.68830 R81 2.91112 -0.00140 0.00015 0.00007 0.00022 2.91135 R82 2.07528 -0.00006 -0.00002 -0.00047 -0.00049 2.07479 R83 2.69488 -0.00223 0.00016 -0.00178 -0.00162 2.69325 R84 2.07206 -0.00007 0.00005 -0.00044 -0.00039 2.07168 R85 1.83479 0.00001 -0.00002 0.00023 0.00021 1.83500 R86 1.84039 -0.00029 0.00001 -0.00009 -0.00008 1.84030 R87 1.84745 -0.00034 0.00007 0.00047 0.00054 1.84799 R88 2.52126 -0.00043 0.00009 -0.00039 -0.00031 2.52095 R89 2.29107 0.00066 -0.00004 0.00040 0.00036 2.29143 R90 2.72795 0.00011 -0.00018 -0.00102 -0.00120 2.72675 R91 2.06473 0.00002 0.00001 0.00014 0.00015 2.06488 R92 2.05852 -0.00003 0.00001 -0.00001 0.00000 2.05852 R93 2.06443 -0.00001 0.00002 0.00011 0.00014 2.06456 R94 2.06039 -0.00005 0.00000 -0.00006 -0.00006 2.06034 R95 2.06248 0.00001 0.00008 0.00059 0.00067 2.06315 R96 2.06392 -0.00005 0.00003 -0.00021 -0.00018 2.06374 A1 2.18251 0.00021 0.00174 0.00133 0.00288 2.18538 A2 2.16963 0.00065 -0.00383 -0.00040 -0.00416 2.16548 A3 1.92126 -0.00087 0.00186 0.00068 0.00260 1.92386 A4 1.93232 0.00106 -0.00007 0.00372 0.00361 1.93593 A5 1.94629 -0.00074 0.00218 -0.00189 0.00014 1.94643 A6 1.92849 -0.00296 -0.00280 -0.01245 -0.01529 1.91320 A7 1.89513 -0.00047 -0.00073 0.00092 0.00024 1.89537 A8 1.98661 -0.00053 -0.00011 -0.00844 -0.00868 1.97792 A9 1.76937 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-0.00009 -0.00001 0.01615 0.01615 1.23501 D147 -2.92124 0.00182 -0.00005 0.00851 0.00846 -2.91278 D148 1.27798 0.00078 -0.00033 0.01080 0.01047 1.28844 D149 -0.82937 0.00098 -0.00005 0.01283 0.01278 -0.81659 D150 0.31255 0.00047 -0.00114 -0.00783 -0.00896 0.30359 D151 -1.81054 -0.00042 -0.00125 -0.00744 -0.00868 -1.81922 D152 2.39318 -0.00125 -0.00090 -0.00176 -0.00267 2.39051 D153 -2.26088 -0.00160 0.00474 0.01724 0.02197 -2.23891 D154 -0.15006 -0.00051 0.00450 0.01624 0.02073 -0.12933 D155 1.89430 -0.00035 0.00412 0.01049 0.01463 1.90894 D156 0.27416 -0.00125 0.00055 -0.00418 -0.00364 0.27052 D157 2.31976 -0.00105 0.00063 -0.00403 -0.00340 2.31636 D158 -1.83787 -0.00098 0.00127 -0.00076 0.00050 -1.83737 D159 2.33587 -0.00017 0.00049 -0.00815 -0.00766 2.32821 D160 -1.90171 0.00003 0.00058 -0.00800 -0.00742 -1.90913 D161 0.22384 0.00010 0.00121 -0.00473 -0.00352 0.22032 D162 -1.85202 -0.00048 0.00056 -0.00926 -0.00870 -1.86072 D163 0.19358 -0.00028 0.00064 -0.00910 -0.00846 0.18512 D164 2.31913 -0.00021 0.00128 -0.00583 -0.00456 2.31457 D165 0.86353 -0.00008 0.00047 0.00219 0.00267 0.86620 D166 3.02010 0.00017 0.00059 0.00706 0.00764 3.02774 D167 -1.19498 0.00001 0.00090 0.00595 0.00686 -1.18812 D168 -1.27929 -0.00349 -0.00089 -0.00208 -0.00297 -1.28227 D169 0.74013 -0.00040 -0.00056 -0.00499 -0.00557 0.73456 D170 2.86377 -0.00097 -0.00073 -0.00024 -0.00098 2.86279 D171 2.98529 -0.00260 -0.00082 -0.00128 -0.00209 2.98320 D172 -1.27847 0.00048 -0.00049 -0.00419 -0.00469 -1.28316 D173 0.84517 -0.00008 -0.00066 0.00056 -0.00010 0.84507 D174 0.89811 -0.00208 -0.00112 0.00025 -0.00088 0.89723 D175 2.91753 0.00100 -0.00080 -0.00266 -0.00348 2.91405 D176 -1.24201 0.00044 -0.00096 0.00209 0.00112 -1.24090 D177 -1.30355 0.00075 -0.00153 0.00316 0.00161 -1.30194 D178 2.84135 -0.00061 -0.00073 0.00159 0.00087 2.84222 D179 0.77742 -0.00009 -0.00101 0.00461 0.00360 0.78102 D180 -2.99145 0.00031 -0.00611 -0.01507 -0.02121 -3.01265 D181 -0.92754 -0.00003 -0.00637 -0.02307 -0.02941 -0.95696 D182 1.24395 -0.00001 -0.00619 -0.01996 -0.02616 1.21779 D183 0.70464 -0.00163 0.00882 0.00787 0.01680 0.72144 D184 -2.44762 -0.00110 0.00880 0.01838 0.02726 -2.42035 D185 2.01573 0.00117 0.00174 0.00578 0.00733 2.02306 D186 1.32832 -0.00041 -0.00969 -0.05546 -0.06515 1.26318 D187 -2.91260 -0.00014 -0.00977 -0.05554 -0.06532 -2.97792 D188 -0.82528 0.00010 -0.01026 -0.05497 -0.06523 -0.89051 D189 -3.00756 -0.00120 -0.00114 -0.01183 -0.01297 -3.02052 D190 1.11462 0.00050 -0.00018 0.00058 0.00040 1.11502 D191 -0.95406 -0.00009 -0.00053 -0.00516 -0.00569 -0.95975 D192 1.16839 -0.00130 -0.00130 -0.01415 -0.01545 1.15294 D193 -0.99262 0.00040 -0.00034 -0.00174 -0.00208 -0.99470 D194 -3.06130 -0.00020 -0.00069 -0.00748 -0.00817 -3.06947 D195 -0.98143 -0.00105 -0.00104 -0.00906 -0.01010 -0.99153 D196 3.14075 0.00066 -0.00009 0.00335 0.00326 -3.13917 D197 1.07207 0.00006 -0.00044 -0.00239 -0.00283 1.06924 D198 0.99445 -0.00062 -0.00102 -0.00653 -0.00755 0.98689 D199 -1.09353 -0.00032 -0.00115 -0.00849 -0.00964 -1.10317 D200 -3.13026 -0.00035 -0.00150 -0.01175 -0.01325 3.13967 D201 2.60193 -0.00002 0.00055 0.00502 0.00557 2.60749 D202 -0.58842 -0.00013 -0.00142 0.02951 0.02809 -0.56033 D203 -1.64086 0.00002 0.00053 0.00688 0.00741 -1.63345 D204 1.45198 -0.00009 -0.00144 0.03137 0.02993 1.48191 D205 0.43077 0.00036 0.00079 0.00961 0.01040 0.44116 D206 -2.75958 0.00025 -0.00119 0.03411 0.03292 -2.72666 D207 2.98708 0.00004 0.00007 0.00449 0.00456 2.99164 D208 0.92564 0.00003 0.00036 0.00626 0.00662 0.93226 D209 -1.10928 -0.00014 0.00047 0.00456 0.00503 -1.10425 D210 0.96039 0.00008 -0.00027 0.00334 0.00307 0.96346 D211 -1.10105 0.00007 0.00002 0.00510 0.00513 -1.09592 D212 -3.13597 -0.00010 0.00013 0.00341 0.00354 -3.13243 D213 -1.19819 0.00029 -0.00046 0.00495 0.00449 -1.19370 D214 3.02355 0.00027 -0.00017 0.00672 0.00655 3.03010 D215 0.98864 0.00011 -0.00006 0.00502 0.00496 0.99359 D216 -0.96291 0.00003 0.00117 0.00548 0.00666 -0.95625 D217 -3.05648 0.00005 0.00113 0.00476 0.00589 -3.05059 D218 1.11722 -0.00007 0.00129 0.00345 0.00474 1.12195 D219 -2.96144 -0.00019 0.00024 -0.00042 -0.00018 -2.96162 D220 -0.86200 0.00006 -0.00035 -0.00022 -0.00056 -0.86256 D221 1.18504 0.00018 -0.00033 0.00131 0.00099 1.18603 D222 -1.01711 -0.00048 -0.00015 -0.00996 -0.01010 -1.02721 D223 0.99827 0.00013 0.00037 -0.00294 -0.00256 0.99571 D224 3.10377 -0.00006 0.00065 -0.00172 -0.00108 3.10269 D225 1.03636 -0.00042 -0.00055 -0.01258 -0.01312 1.02324 D226 3.05174 0.00019 -0.00002 -0.00556 -0.00558 3.04616 D227 -1.12595 0.00000 0.00026 -0.00434 -0.00409 -1.13004 D228 3.08353 -0.00086 -0.00015 -0.01229 -0.01242 3.07110 D229 -1.18428 -0.00025 0.00038 -0.00527 -0.00489 -1.18916 D230 0.92122 -0.00044 0.00066 -0.00405 -0.00340 0.91782 D231 -0.80516 0.00001 0.00100 0.00157 0.00257 -0.80259 D232 1.34869 -0.00009 0.00118 0.00151 0.00269 1.35138 D233 -2.86013 -0.00035 0.00138 0.00129 0.00267 -2.85747 D234 -1.03195 0.00117 0.00131 0.02055 0.02185 -1.01010 D235 1.02062 0.00046 0.00074 0.01000 0.01074 1.03136 D236 3.08153 0.00077 0.00089 0.01594 0.01682 3.09835 D237 -3.07899 0.00074 0.00069 0.01653 0.01721 -3.06178 D238 -1.02642 0.00003 0.00011 0.00598 0.00610 -1.02032 D239 1.03448 0.00035 0.00026 0.01192 0.01219 1.04667 D240 1.13673 0.00041 0.00082 0.01022 0.01103 1.14776 D241 -3.09389 -0.00030 0.00024 -0.00033 -0.00008 -3.09397 D242 -1.03299 0.00002 0.00039 0.00561 0.00601 -1.02698 D243 -1.56031 0.00025 -0.00455 -0.01403 -0.01859 -1.57890 D244 2.58266 0.00060 -0.00351 -0.00307 -0.00658 2.57608 D245 0.54521 0.00007 -0.00379 -0.01261 -0.01640 0.52881 D246 3.08864 0.00000 -0.00115 0.01566 0.01451 3.10316 D247 -0.00239 0.00011 0.00090 -0.00975 -0.00885 -0.01125 D248 1.06765 0.00001 -0.00030 -0.00096 -0.00126 1.06639 D249 -3.12938 0.00000 -0.00030 -0.00090 -0.00121 -3.13059 D250 -1.04018 0.00000 -0.00033 -0.00067 -0.00100 -1.04118 Item Value Threshold Converged? Maximum Force 0.013478 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.412080 0.001800 NO RMS Displacement 0.075023 0.001200 NO Predicted change in Energy=-1.714703D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:57:56 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.392111 -0.138913 2.421771 2 6 0 -4.322001 -0.529825 0.221913 3 6 0 -5.532052 0.267267 0.700890 4 6 0 -5.848057 -0.070204 2.168728 5 6 0 -4.597963 -0.023686 2.999069 6 1 0 -6.393602 -0.043768 0.085163 7 1 0 -6.551426 0.689714 2.534157 8 1 0 -4.678764 0.130869 4.067089 9 1 0 -4.550527 -1.594159 0.176220 10 8 0 -3.174783 -0.338267 1.098770 11 8 0 -3.867972 -0.009002 -0.992008 12 8 0 -5.291630 1.653587 0.615208 13 1 0 -4.899308 1.803017 -0.261225 14 8 0 -6.391368 -1.385633 2.279680 15 1 0 -7.329857 -1.349971 2.032115 16 6 0 -2.094043 0.123194 3.127028 17 8 0 -1.878029 -0.310740 4.363982 18 8 0 -1.237709 0.819240 2.591386 19 6 0 -2.607620 -1.398602 4.984028 20 1 0 -3.323200 -0.985919 5.698827 21 1 0 -3.124378 -2.008485 4.242945 22 1 0 -1.856324 -1.986434 5.512044 23 6 0 -2.647643 0.078828 -2.972202 24 6 0 -1.269658 -1.308968 -1.487937 25 6 0 -2.075771 -2.539933 -1.950848 26 6 0 -3.528535 -2.149952 -2.349883 27 6 0 -3.819767 -0.643770 -2.280150 28 1 0 -2.531601 -0.312907 -3.989917 29 1 0 -2.139366 -3.192796 -1.068549 30 1 0 -3.604587 -2.396380 -3.416863 31 1 0 -4.754691 -0.438150 -2.811482 32 1 0 -1.575695 -1.123511 -0.453223 33 8 0 -1.456883 -0.104204 -2.231811 34 8 0 0.111937 -1.483566 -1.392828 35 8 0 -1.501332 -3.242874 -3.037114 36 1 0 -0.689071 -3.681954 -2.706990 37 8 0 -4.516545 -2.860994 -1.608038 38 1 0 -4.633061 -3.735419 -2.004688 39 6 0 -2.961639 1.568111 -3.118555 40 8 0 -2.171867 2.381739 -2.382520 41 8 0 -3.850545 1.958566 -3.836627 42 6 0 1.842182 -0.355882 -2.674318 43 6 0 2.632312 -1.051171 -0.488861 44 6 0 2.981496 -2.347017 -1.252566 45 6 0 1.891347 -2.767016 -2.290409 46 6 0 0.940552 -1.601190 -2.565765 47 1 0 2.741034 -0.644948 -3.242244 48 1 0 3.068418 -3.138841 -0.492704 49 1 0 2.432116 -3.000906 -3.216191 50 1 0 0.347017 -1.744789 -3.465971 51 1 0 1.822581 -1.246091 0.206317 52 8 0 2.225614 0.036378 -1.354954 53 8 0 3.777778 -0.590244 0.188076 54 8 0 4.197345 -2.191240 -1.968422 55 1 0 4.842030 -1.829107 -1.334374 56 8 0 1.090760 -3.875434 -1.880733 57 1 0 1.619764 -4.684918 -1.963030 58 6 0 1.214546 0.810591 -3.453125 59 8 0 1.645214 2.070142 -3.192307 60 8 0 0.356702 0.626753 -4.281133 61 6 0 3.053885 2.342845 -2.993757 62 1 0 3.570606 2.271407 -3.955609 63 1 0 3.099555 3.372968 -2.638672 64 1 0 3.500580 1.674117 -2.258393 65 6 0 5.034012 0.353712 1.961038 66 6 0 4.206077 2.570009 1.564635 67 6 0 2.817339 2.021446 1.208677 68 6 0 2.584910 0.711067 1.974800 69 6 0 3.688807 -0.292246 1.589730 70 1 0 5.055588 0.483456 3.053861 71 1 0 2.803790 1.809346 0.138511 72 1 0 2.694551 0.899077 3.050942 73 1 0 3.564877 -1.219860 2.160706 74 1 0 4.467448 3.419648 0.924665 75 8 0 5.214905 1.616624 1.321144 76 8 0 4.123420 2.967773 2.921853 77 1 0 4.923192 3.470240 3.147274 78 8 0 1.786834 2.975217 1.436997 79 1 0 1.948818 3.367898 2.313318 80 8 0 1.287751 0.175822 1.725575 81 1 0 0.646107 0.515898 2.380522 82 6 0 6.196025 -0.577955 1.607875 83 8 0 7.307231 0.085669 1.284663 84 8 0 6.091666 -1.785082 1.655641 85 6 0 8.456121 -0.735595 0.988639 86 1 0 8.250817 -1.380498 0.130781 87 1 0 9.259742 -0.036206 0.761330 88 1 0 8.712404 -1.355644 1.850879 89 6 0 -2.432462 3.793248 -2.576008 90 1 0 -1.713108 4.314306 -1.943755 91 1 0 -2.286407 4.060509 -3.624438 92 1 0 -3.454745 4.037442 -2.279438 93 19 0 -0.416208 1.451070 -0.161378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762632 0.0383575 0.0337809 Leave Link 202 at Thu Oct 23 09:57:56 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9378.0111095588 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:57:56 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 797 803 809 815 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:57:59 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:57:59 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.006931 -0.008939 0.006254 Rot= 0.999999 -0.000849 -0.000544 -0.000484 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83742033414 Leave Link 401 at Thu Oct 23 09:58:19 2014, MaxMem= 1048576000 cpu: 159.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03812334238 DIIS: error= 2.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03812334238 IErMin= 1 ErrMin= 2.38D-03 ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.919 Goal= None Shift= 0.000 GapD= 0.919 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.56D-04 MaxDP=2.58D-02 OVMax= 3.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.56D-04 CP: 1.00D+00 E= -3496.06713923019 Delta-E= -0.029015887811 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06713923019 IErMin= 2 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.458D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.456D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=5.51D-03 DE=-2.90D-02 OVMax= 1.33D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.05D-05 CP: 1.00D+00 1.06D+00 E= -3496.06678475037 Delta-E= 0.000354479824 Rises=F Damp=F DIIS: error= 5.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06713923019 IErMin= 2 ErrMin= 3.19D-04 ErrMax= 5.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 3.99D-04 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01 Coeff-Com: -0.484D-01 0.681D+00 0.367D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.142D-01 0.656D+00 0.358D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=4.84D-03 DE= 3.54D-04 OVMax= 1.08D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 1.08D+00 4.22D-01 E= -3496.06761817953 Delta-E= -0.000833429163 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06761817953 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 3.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.213D-01 0.242D+00 0.210D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.241D+00 0.210D+00 0.570D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=1.09D-03 DE=-8.33D-04 OVMax= 2.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.25D-06 CP: 1.00D+00 1.08D+00 4.59D-01 6.50D-01 E= -3496.06765443865 Delta-E= -0.000036259118 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06765443865 IErMin= 5 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-06 BMatP= 4.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-02 0.560D-01 0.761D-01 0.333D+00 0.541D+00 Coeff: -0.619D-02 0.560D-01 0.761D-01 0.333D+00 0.541D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=2.96D-04 DE=-3.63D-05 OVMax= 4.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.08D+00 4.69D-01 7.33D-01 7.05D-01 E= -3496.06765930553 Delta-E= -0.000004866888 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06765930553 IErMin= 6 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 6.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-03 0.130D-02 0.159D-01 0.107D+00 0.269D+00 0.608D+00 Coeff: -0.773D-03 0.130D-02 0.159D-01 0.107D+00 0.269D+00 0.608D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=8.18D-05 DE=-4.87D-06 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.19D-07 CP: 1.00D+00 1.08D+00 4.71D-01 7.44D-01 7.41D-01 CP: 6.94D-01 E= -3496.06765960778 Delta-E= -0.000000302247 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06765960778 IErMin= 7 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.638D-02-0.194D-03 0.207D-01 0.865D-01 0.346D+00 Coeff-Com: 0.553D+00 Coeff: 0.301D-03-0.638D-02-0.194D-03 0.207D-01 0.865D-01 0.346D+00 Coeff: 0.553D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=5.19D-05 DE=-3.02D-07 OVMax= 1.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.08D+00 4.72D-01 7.45D-01 7.53D-01 CP: 7.45D-01 6.26D-01 E= -3496.06765966342 Delta-E= -0.000000055639 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06765966342 IErMin= 8 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 7.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.418D-02-0.172D-02 0.240D-02 0.260D-01 0.152D+00 Coeff-Com: 0.340D+00 0.485D+00 Coeff: 0.263D-03-0.418D-02-0.172D-02 0.240D-02 0.260D-01 0.152D+00 Coeff: 0.340D+00 0.485D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.67D-05 DE=-5.56D-08 OVMax= 3.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.34D-08 CP: 1.00D+00 1.08D+00 4.72D-01 7.46D-01 7.54D-01 CP: 7.60D-01 6.89D-01 6.38D-01 E= -3496.06765967261 Delta-E= -0.000000009193 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06765967261 IErMin= 9 ErrMin= 5.16D-07 ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-04-0.126D-02-0.934D-03-0.208D-02-0.349D-03 0.264D-01 Coeff-Com: 0.991D-01 0.281D+00 0.598D+00 Coeff: 0.948D-04-0.126D-02-0.934D-03-0.208D-02-0.349D-03 0.264D-01 Coeff: 0.991D-01 0.281D+00 0.598D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=5.05D-06 DE=-9.19D-09 OVMax= 8.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 1.08D+00 4.72D-01 7.46D-01 7.55D-01 CP: 7.64D-01 7.03D-01 7.17D-01 7.65D-01 E= -3496.06765967366 Delta-E= -0.000000001046 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06765967366 IErMin=10 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.170D-03-0.271D-03-0.125D-02-0.288D-02-0.281D-02 Coeff-Com: 0.139D-01 0.907D-01 0.298D+00 0.604D+00 Coeff: 0.188D-04-0.170D-03-0.271D-03-0.125D-02-0.288D-02-0.281D-02 Coeff: 0.139D-01 0.907D-01 0.298D+00 0.604D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.35D-06 DE=-1.05D-09 OVMax= 1.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.08D+00 4.72D-01 7.46D-01 7.55D-01 CP: 7.64D-01 7.06D-01 7.35D-01 8.05D-01 7.41D-01 E= -3496.06765967389 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06765967389 IErMin=11 ErrMin= 7.74D-08 ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 9.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.786D-04-0.372D-04-0.500D-03-0.182D-02-0.583D-02 Coeff-Com: -0.565D-02 0.169D-01 0.103D+00 0.381D+00 0.512D+00 Coeff: -0.168D-05 0.786D-04-0.372D-04-0.500D-03-0.182D-02-0.583D-02 Coeff: -0.565D-02 0.169D-01 0.103D+00 0.381D+00 0.512D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=5.24D-07 DE=-2.33D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -3496.06765967 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0075 KE= 3.469980980436D+03 PE=-2.692791192448D+04 EE= 1.058385217482D+04 Leave Link 502 at Thu Oct 23 10:03:54 2014, MaxMem= 1048576000 cpu: 2671.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:03:55 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:03:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:05:29 2014, MaxMem= 1048576000 cpu: 746.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.67173564D-02-2.51108125D-01 1.68136334D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001406163 -0.000383829 0.006073832 2 6 0.002055823 -0.004634647 0.001132283 3 6 -0.001953159 -0.000863971 0.003503573 4 6 -0.000381816 0.000615429 -0.000247756 5 6 0.001607067 -0.000476779 -0.002366243 6 1 0.001051976 0.001054216 -0.000750340 7 1 -0.000323118 -0.000178887 0.000308061 8 1 -0.000351421 0.000048721 0.000443932 9 1 0.000852751 -0.000844987 -0.000263266 10 8 -0.001062040 -0.000200016 -0.007623380 11 8 0.000033653 0.006501437 -0.000898226 12 8 0.000629833 0.000839888 -0.000448495 13 1 -0.000356231 0.001025950 -0.000653458 14 8 -0.000293242 -0.000617154 0.000626424 15 1 -0.000038169 0.000044037 -0.000068819 16 6 0.000088298 0.005462885 0.000387963 17 8 -0.000218799 -0.002922072 0.000629294 18 8 0.000240302 -0.001966924 -0.002964570 19 6 0.000297227 0.001699364 -0.000273748 20 1 0.000221239 -0.000195440 -0.000037021 21 1 -0.000122324 -0.000153541 -0.000269341 22 1 -0.000190104 -0.000246068 0.000227868 23 6 -0.001909213 -0.000409377 0.001788369 24 6 0.002573768 0.002303069 0.000649190 25 6 -0.000450527 -0.000959491 -0.000407886 26 6 0.000141137 -0.003162425 0.001343656 27 6 0.000506499 -0.002362898 0.000705840 28 1 0.000346532 0.000063235 -0.000814749 29 1 -0.000168103 0.000535027 0.000105263 30 1 -0.000363925 0.000305981 -0.000577127 31 1 0.000054693 -0.000189472 -0.000015140 32 1 -0.000251566 -0.000180554 0.000621975 33 8 0.000235029 -0.000476802 -0.000679587 34 8 -0.001228763 -0.002610791 0.000636597 35 8 -0.000095340 0.000726410 0.000073656 36 1 -0.000067662 0.000860987 0.000042629 37 8 -0.000063706 0.005251390 -0.000429950 38 1 0.000880752 -0.002455636 -0.000697556 39 6 0.001455987 0.000264494 -0.001077350 40 8 -0.000918501 -0.000728201 0.000556180 41 8 -0.000885611 -0.000483216 0.000580020 42 6 0.000272147 0.000419413 -0.000109594 43 6 0.000844900 0.000426161 0.000639607 44 6 0.001056465 0.000370277 0.000260171 45 6 0.000191714 0.000875605 0.000069684 46 6 -0.000098506 0.001789980 -0.000152230 47 1 0.000031534 -0.000104268 -0.000319764 48 1 -0.000030086 -0.000257012 -0.000040266 49 1 -0.000012368 -0.000313691 -0.000212538 50 1 -0.000338118 -0.000332291 -0.000286870 51 1 -0.000572910 0.000062883 0.000604644 52 8 -0.000128889 -0.000464235 -0.001375527 53 8 -0.001043854 -0.000273760 -0.001569515 54 8 -0.000663312 -0.000177682 0.000214286 55 1 -0.000309690 -0.000073237 -0.000019109 56 8 0.001044827 -0.000910562 0.000120508 57 1 0.000151760 -0.000056232 0.000140704 58 6 -0.000274131 -0.000119926 -0.000353742 59 8 0.000739512 -0.000480919 0.002204795 60 8 -0.000148518 -0.000631738 0.000144355 61 6 -0.001288105 0.000916699 0.000302842 62 1 0.000206372 -0.000227022 0.000131006 63 1 0.000158449 0.000052416 -0.000174437 64 1 0.000116581 -0.000897817 -0.000104193 65 6 0.000282820 0.000316224 0.000986176 66 6 -0.001245473 0.000924432 0.000966242 67 6 0.000787030 -0.000262743 -0.000616660 68 6 -0.000446353 -0.000503760 -0.000381265 69 6 -0.000829113 0.000014093 0.000596677 70 1 -0.000149942 0.000248384 0.000030244 71 1 -0.000446558 -0.000188377 0.000413352 72 1 0.000392008 0.000274796 -0.000097777 73 1 -0.000062508 -0.000181611 -0.000454986 74 1 0.000240855 0.000026750 -0.000060202 75 8 0.000625758 -0.000790344 0.000077225 76 8 0.000396713 -0.000241676 -0.000699548 77 1 -0.000081704 -0.000034874 0.000052212 78 8 -0.000989027 0.000648004 -0.000144033 79 1 -0.000076261 -0.000230329 -0.000072316 80 8 -0.001215426 0.000626947 0.000116051 81 1 0.001089502 -0.000824360 -0.000011405 82 6 -0.000341267 0.000662477 -0.003076025 83 8 -0.000304643 -0.000068291 0.001241209 84 8 0.000639485 -0.000558647 0.001025820 85 6 0.000466919 -0.000360270 -0.000080142 86 1 -0.000048593 0.000026781 0.000001889 87 1 -0.000079620 0.000057143 0.000035902 88 1 -0.000022716 0.000036326 -0.000017428 89 6 0.000260683 0.001231587 -0.000502336 90 1 0.000163598 -0.000101200 -0.000106825 91 1 0.000115472 -0.000135462 0.000283046 92 1 -0.000128420 -0.000245489 0.000080423 93 19 0.000927946 0.000141103 0.001427067 ------------------------------------------------------------------- Cartesian Forces: Max 0.007623380 RMS 0.001214680 Leave Link 716 at Thu Oct 23 10:05:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006233141 RMS 0.001351580 Search for a local minimum. Step number 44 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13516D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 44 DE= -1.03D-03 DEPred=-1.71D-03 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 4.7350D+00 1.4376D+00 Trust test= 6.03D-01 RLast= 4.79D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 ITU= 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00218 0.00289 0.00318 0.00331 Eigenvalues --- 0.00365 0.00469 0.00535 0.00551 0.00708 Eigenvalues --- 0.00941 0.01002 0.01075 0.01168 0.01278 Eigenvalues --- 0.01318 0.01400 0.01500 0.01508 0.01512 Eigenvalues --- 0.01522 0.01528 0.01550 0.01585 0.01599 Eigenvalues --- 0.01628 0.01685 0.01710 0.01717 0.01805 Eigenvalues --- 0.01873 0.01941 0.02018 0.02126 0.02190 Eigenvalues --- 0.02233 0.02321 0.02611 0.02757 0.02860 Eigenvalues --- 0.03052 0.03137 0.03256 0.03495 0.03587 Eigenvalues --- 0.03666 0.03779 0.03803 0.03911 0.04308 Eigenvalues --- 0.04360 0.04428 0.04452 0.04591 0.04721 Eigenvalues --- 0.04762 0.04796 0.04924 0.04952 0.05014 Eigenvalues --- 0.05096 0.05135 0.05206 0.05325 0.05378 Eigenvalues --- 0.05472 0.05561 0.05615 0.05691 0.05755 Eigenvalues --- 0.05834 0.06083 0.06180 0.06282 0.06413 Eigenvalues --- 0.06458 0.06545 0.06609 0.06643 0.06836 Eigenvalues --- 0.06986 0.07008 0.07129 0.07176 0.07258 Eigenvalues --- 0.07369 0.07426 0.07532 0.07808 0.07933 Eigenvalues --- 0.08077 0.08219 0.08529 0.08776 0.08911 Eigenvalues --- 0.09092 0.09546 0.10041 0.10154 0.10258 Eigenvalues --- 0.10317 0.10334 0.10348 0.10594 0.10759 Eigenvalues --- 0.10771 0.10832 0.10892 0.11447 0.11754 Eigenvalues --- 0.11874 0.12333 0.12552 0.13656 0.14143 Eigenvalues --- 0.14871 0.15144 0.15301 0.15560 0.15726 Eigenvalues --- 0.15822 0.15894 0.15914 0.15953 0.15977 Eigenvalues --- 0.15987 0.15996 0.15999 0.16001 0.16004 Eigenvalues --- 0.16007 0.16014 0.16026 0.16035 0.16067 Eigenvalues --- 0.16079 0.16107 0.16240 0.16384 0.16718 Eigenvalues --- 0.16826 0.17429 0.17639 0.17913 0.18376 Eigenvalues --- 0.18879 0.19302 0.19400 0.19547 0.19792 Eigenvalues --- 0.20077 0.20329 0.20636 0.20861 0.21527 Eigenvalues --- 0.21970 0.22990 0.23438 0.23807 0.23936 Eigenvalues --- 0.24183 0.24370 0.24656 0.24817 0.24926 Eigenvalues --- 0.24941 0.24991 0.25030 0.25215 0.25433 Eigenvalues --- 0.25545 0.25758 0.26128 0.26300 0.26346 Eigenvalues --- 0.26478 0.26608 0.26720 0.27131 0.27565 Eigenvalues --- 0.27769 0.28368 0.28580 0.28770 0.29595 Eigenvalues --- 0.30419 0.30982 0.31081 0.31268 0.31412 Eigenvalues --- 0.31477 0.31487 0.31552 0.31589 0.31634 Eigenvalues --- 0.31679 0.31719 0.31763 0.31770 0.31901 Eigenvalues --- 0.31978 0.32016 0.32072 0.32117 0.32138 Eigenvalues --- 0.32532 0.33065 0.33208 0.33358 0.33574 Eigenvalues --- 0.33974 0.34031 0.34145 0.34153 0.34183 Eigenvalues --- 0.34223 0.34240 0.34371 0.34378 0.34461 Eigenvalues --- 0.35665 0.36349 0.37266 0.38681 0.39683 Eigenvalues --- 0.39951 0.40500 0.40823 0.41323 0.41436 Eigenvalues --- 0.41962 0.42353 0.42705 0.43316 0.43429 Eigenvalues --- 0.43520 0.43920 0.43959 0.44310 0.44522 Eigenvalues --- 0.44751 0.45069 0.45244 0.45593 0.45755 Eigenvalues --- 0.45841 0.46104 0.46613 0.48257 0.49297 Eigenvalues --- 0.51618 0.52413 0.52868 0.54498 0.55567 Eigenvalues --- 0.56445 0.56927 0.57477 0.57640 0.57787 Eigenvalues --- 0.57887 0.58016 0.58226 0.62659 0.76264 Eigenvalues --- 0.91267 0.97405 0.98058 0.98827 1.01278 Eigenvalues --- 1.52066 1.66607 9.13567 RFO step: Lambda=-2.12464277D-03 EMin= 8.66838947D-04 Quartic linear search produced a step of -0.20123. Iteration 1 RMS(Cart)= 0.05908498 RMS(Int)= 0.00049795 Iteration 2 RMS(Cart)= 0.00175455 RMS(Int)= 0.00005524 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005524 ITry= 1 IFail=0 DXMaxC= 2.55D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53578 -0.00070 -0.00066 0.00027 -0.00039 2.53539 R2 2.56147 0.00172 0.00084 0.00559 0.00643 2.56790 R3 2.83526 -0.00051 -0.00077 0.00082 0.00005 2.83531 R4 2.88392 0.00211 -0.00011 0.00823 0.00815 2.89207 R5 2.05895 0.00066 0.00009 -0.00025 -0.00016 2.05879 R6 2.75257 -0.00571 0.00050 -0.00936 -0.00887 2.74370 R7 2.63954 -0.00131 -0.00111 0.00902 0.00791 2.64745 R8 2.90815 0.00074 0.00085 -0.00337 -0.00254 2.90561 R9 2.08567 -0.00070 -0.00022 -0.00184 -0.00206 2.08361 R10 2.66380 0.00195 0.00131 -0.00138 -0.00008 2.66372 R11 2.83734 0.00163 0.00034 -0.00146 -0.00112 2.83622 R12 2.07504 0.00019 0.00015 -0.00047 -0.00032 2.07472 R13 2.69765 0.00070 -0.00076 0.00557 0.00481 2.70245 R14 2.04500 0.00047 0.00041 -0.00032 0.00009 2.04508 R15 2.71527 -0.00158 -0.00033 0.00284 0.00250 2.71777 R16 1.83642 0.00060 -0.00079 0.00345 0.00266 1.83908 R17 1.83539 0.00006 0.00000 0.00005 0.00005 1.83544 R18 2.51057 0.00085 -0.00019 0.00368 0.00349 2.51406 R19 2.31806 0.00035 0.00030 -0.00161 -0.00132 2.31674 R20 2.73861 -0.00108 0.00044 -0.00492 -0.00448 2.73412 R21 2.06430 -0.00024 -0.00005 0.00000 -0.00004 2.06426 R22 2.05989 0.00033 0.00001 0.00065 0.00066 2.06054 R23 2.06040 0.00011 -0.00003 0.00040 0.00038 2.06078 R24 2.91224 -0.00234 -0.00116 0.00012 -0.00107 2.91117 R25 2.07239 0.00077 0.00029 0.00108 0.00137 2.07376 R26 2.67220 0.00205 0.00079 0.00009 0.00089 2.67309 R27 2.88948 -0.00018 -0.00019 0.00082 0.00062 2.89010 R28 2.91495 -0.00066 -0.00071 0.00076 0.00007 2.91502 R29 2.06896 0.00063 0.00030 0.00029 0.00059 2.06955 R30 2.69897 0.00182 -0.00086 0.00294 0.00211 2.70109 R31 2.63773 -0.00125 0.00087 -0.00496 -0.00408 2.63365 R32 2.94084 -0.00097 0.00087 -0.00466 -0.00380 2.93704 R33 2.07760 -0.00022 -0.00027 0.00100 0.00073 2.07833 R34 2.67520 -0.00094 -0.00033 0.00035 0.00002 2.67522 R35 2.90198 -0.00034 0.00027 -0.00135 -0.00110 2.90088 R36 2.07436 0.00052 -0.00031 0.00346 0.00315 2.07751 R37 2.69382 -0.00255 0.00006 -0.00597 -0.00590 2.68792 R38 2.06895 -0.00007 0.00009 -0.00050 -0.00041 2.06854 R39 2.72292 -0.00138 0.00024 -0.00045 -0.00022 2.72271 R40 1.85303 -0.00043 -0.00015 -0.00025 -0.00040 1.85263 R41 1.82779 0.00240 0.00004 0.00387 0.00391 1.83170 R42 2.55461 -0.00011 0.00062 -0.00156 -0.00095 2.55367 R43 2.28198 0.00015 -0.00015 0.00048 0.00033 2.28232 R44 2.73698 0.00069 0.00045 -0.00149 -0.00104 2.73594 R45 2.91258 -0.00167 -0.00055 0.00048 -0.00006 2.91252 R46 2.08216 0.00022 0.00016 -0.00007 0.00010 2.08226 R47 2.70013 -0.00276 -0.00040 -0.00147 -0.00188 2.69826 R48 2.90375 -0.00293 -0.00046 -0.00091 -0.00137 2.90238 R49 2.91802 -0.00016 0.00008 -0.00296 -0.00288 2.91514 R50 2.05010 0.00080 0.00044 0.00055 0.00099 2.05109 R51 2.73735 -0.00140 -0.00060 0.00237 0.00178 2.73913 R52 2.66095 -0.00306 -0.00071 -0.00041 -0.00112 2.65983 R53 2.95302 0.00028 -0.00042 0.00177 0.00135 2.95437 R54 2.08036 0.00015 0.00000 0.00035 0.00035 2.08070 R55 2.68248 -0.00096 -0.00024 -0.00076 -0.00101 2.68147 R56 2.89010 0.00173 0.00081 0.00188 0.00269 2.89279 R57 2.07372 0.00024 0.00015 0.00011 0.00026 2.07398 R58 2.69732 0.00015 -0.00002 0.00032 0.00030 2.69763 R59 2.05561 0.00047 0.00020 0.00083 0.00103 2.05664 R60 2.71316 -0.00017 -0.00012 0.00159 0.00147 2.71463 R61 1.84069 -0.00025 -0.00015 0.00009 -0.00006 1.84063 R62 1.83399 0.00012 0.00000 0.00002 0.00002 1.83401 R63 2.56333 -0.00015 -0.00055 0.00426 0.00371 2.56704 R64 2.27968 0.00010 0.00019 -0.00064 -0.00045 2.27923 R65 7.04672 0.00088 0.00337 -0.03689 -0.03353 7.01319 R66 2.73726 -0.00079 -0.00034 -0.00035 -0.00069 2.73657 R67 2.06773 0.00000 0.00003 -0.00022 -0.00018 2.06754 R68 2.06086 0.00000 0.00001 0.00034 0.00035 2.06121 R69 2.05928 0.00053 0.00016 -0.00071 -0.00054 2.05873 R70 2.90595 0.00035 0.00037 0.00067 0.00104 2.90699 R71 2.08004 0.00006 -0.00004 0.00030 0.00026 2.08030 R72 2.69717 0.00000 -0.00003 -0.00051 -0.00052 2.69665 R73 2.89258 0.00056 -0.00004 0.00083 0.00079 2.89337 R74 2.90073 0.00022 -0.00005 -0.00024 -0.00029 2.90044 R75 2.06989 0.00011 0.00003 0.00031 0.00034 2.07022 R76 2.66308 0.00120 0.00014 0.00227 0.00242 2.66551 R77 2.67721 -0.00072 -0.00014 -0.00200 -0.00214 2.67507 R78 2.90186 -0.00019 0.00059 -0.00194 -0.00137 2.90049 R79 2.06182 -0.00036 -0.00027 -0.00065 -0.00092 2.06090 R80 2.68830 0.00102 0.00033 0.00188 0.00221 2.69051 R81 2.91135 -0.00003 -0.00005 -0.00216 -0.00221 2.90914 R82 2.07479 -0.00001 0.00010 -0.00019 -0.00009 2.07470 R83 2.69325 0.00017 0.00033 -0.00309 -0.00276 2.69049 R84 2.07168 -0.00008 0.00008 -0.00075 -0.00067 2.07101 R85 1.83500 -0.00007 -0.00004 -0.00009 -0.00014 1.83487 R86 1.84030 -0.00017 0.00002 -0.00047 -0.00045 1.83985 R87 1.84799 -0.00101 -0.00011 -0.00117 -0.00128 1.84671 R88 2.52095 -0.00043 0.00006 -0.00043 -0.00037 2.52059 R89 2.29143 0.00054 -0.00007 0.00054 0.00047 2.29190 R90 2.72675 0.00040 0.00024 -0.00083 -0.00059 2.72615 R91 2.06488 -0.00001 -0.00003 0.00015 0.00012 2.06500 R92 2.05852 -0.00003 0.00000 0.00002 0.00002 2.05854 R93 2.06456 -0.00004 -0.00003 0.00006 0.00004 2.06460 R94 2.06034 0.00000 0.00001 0.00007 0.00008 2.06041 R95 2.06315 -0.00029 -0.00014 0.00001 -0.00013 2.06302 R96 2.06374 0.00009 0.00004 0.00002 0.00006 2.06380 A1 2.18538 -0.00057 -0.00058 0.00148 0.00083 2.18622 A2 2.16548 0.00551 0.00084 0.00409 0.00498 2.17045 A3 1.92386 -0.00498 -0.00052 -0.00550 -0.00599 1.91787 A4 1.93593 0.00058 -0.00073 0.01377 0.01308 1.94901 A5 1.94643 0.00032 -0.00003 -0.00212 -0.00224 1.94419 A6 1.91320 0.00359 0.00308 -0.00991 -0.00683 1.90636 A7 1.89537 0.00056 -0.00005 -0.00049 -0.00056 1.89482 A8 1.97792 0.00070 0.00175 -0.00274 -0.00097 1.97695 A9 1.79069 -0.00623 -0.00429 0.00029 -0.00401 1.78669 A10 1.92585 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D93 -0.13571 0.00058 0.00103 -0.01181 -0.01077 -0.14648 D94 -2.14705 0.00130 0.00419 -0.01587 -0.01169 -2.15875 D95 -0.15877 0.00076 0.00323 -0.01564 -0.01242 -0.17119 D96 1.93668 0.00138 0.00186 -0.00380 -0.00192 1.93476 D97 1.21673 -0.00096 -0.00100 -0.01739 -0.01839 1.19833 D98 -2.89185 -0.00019 -0.00234 -0.01700 -0.01935 -2.91120 D99 -0.84928 0.00000 -0.00238 -0.00674 -0.00911 -0.85839 D100 -1.20582 0.00417 -0.00012 0.01796 0.01785 -1.18797 D101 0.81273 -0.00032 -0.00130 0.01765 0.01631 0.82904 D102 2.89093 0.00120 -0.00068 0.01142 0.01072 2.90165 D103 3.08514 0.00331 0.00112 0.01427 0.01543 3.10056 D104 -1.17950 -0.00118 -0.00006 0.01396 0.01389 -1.16561 D105 0.89870 0.00033 0.00056 0.00773 0.00830 0.90700 D106 1.02381 0.00371 0.00145 0.01763 0.01909 1.04290 D107 3.04236 -0.00078 0.00026 0.01732 0.01755 3.05991 D108 -1.16262 0.00074 0.00088 0.01109 0.01196 -1.15066 D109 -1.41700 0.00017 -0.01119 0.04870 0.03745 -1.37955 D110 2.62286 0.00028 -0.01277 0.05382 0.04110 2.66396 D111 0.62445 0.00147 -0.01272 0.06169 0.04898 0.67343 D112 1.95474 -0.00012 0.00173 -0.02541 -0.02368 1.93106 D113 -2.35700 -0.00068 0.00087 -0.02714 -0.02627 -2.38327 D114 -0.20726 0.00164 0.00128 -0.02657 -0.02529 -0.23255 D115 3.09196 -0.00020 0.00046 -0.00798 -0.00752 3.08444 D116 -0.05340 -0.00078 -0.00522 -0.01643 -0.02166 -0.07506 D117 -3.11918 0.00011 0.00085 -0.00291 -0.00206 -3.12125 D118 -1.03533 -0.00004 0.00085 -0.00436 -0.00351 -1.03884 D119 1.07393 0.00001 0.00058 -0.00227 -0.00168 1.07225 D120 2.69205 0.00228 -0.00157 0.00237 0.00082 2.69286 D121 0.71499 0.00024 -0.00183 0.00365 0.00183 0.71681 D122 -1.42718 -0.00017 -0.00104 0.00219 0.00116 -1.42602 D123 0.63424 0.00133 -0.00157 0.00132 -0.00024 0.63400 D124 -1.34282 -0.00071 -0.00183 0.00260 0.00077 -1.34205 D125 2.79820 -0.00112 -0.00104 0.00114 0.00010 2.79830 D126 -1.54909 0.00473 -0.00009 0.00423 0.00415 -1.54494 D127 2.75704 0.00269 -0.00035 0.00550 0.00516 2.76220 D128 0.61488 0.00228 0.00044 0.00404 0.00449 0.61937 D129 0.77254 0.00102 0.00035 -0.00044 -0.00008 0.77246 D130 -1.26667 0.00092 0.00041 0.00129 0.00171 -1.26496 D131 2.98189 0.00035 0.00063 -0.00092 -0.00028 2.98161 D132 2.70633 -0.00188 0.00424 -0.01429 -0.01005 2.69628 D133 -0.43505 -0.00040 0.00638 -0.01870 -0.01233 -0.44738 D134 1.43479 0.00027 -0.00285 0.01008 0.00724 1.44204 D135 -1.51658 -0.00041 0.00556 -0.01383 -0.00826 -1.52484 D136 1.62522 0.00107 0.00770 -0.01823 -0.01054 1.61468 D137 -2.78812 0.00174 -0.00153 0.01054 0.00903 -2.77909 D138 0.55459 0.00011 0.00533 -0.01047 -0.00515 0.54944 D139 -2.58680 0.00159 0.00747 -0.01488 -0.00743 -2.59423 D140 -0.71695 0.00225 -0.00176 0.01390 0.01215 -0.70481 D141 1.24593 -0.00045 -0.00216 0.00424 0.00207 1.24800 D142 -0.83603 0.00018 -0.00257 0.00578 0.00321 -0.83282 D143 -2.94106 -0.00010 -0.00303 0.00419 0.00116 -2.93991 D144 -0.86118 -0.00109 -0.00238 0.00383 0.00145 -0.85973 D145 -2.94315 -0.00046 -0.00278 0.00538 0.00259 -2.94056 D146 1.23501 -0.00074 -0.00325 0.00379 0.00054 1.23554 D147 -2.91278 -0.00008 -0.00170 0.00587 0.00417 -2.90861 D148 1.28844 0.00055 -0.00211 0.00741 0.00531 1.29375 D149 -0.81659 0.00027 -0.00257 0.00582 0.00325 -0.81334 D150 0.30359 0.00043 0.00180 -0.00093 0.00088 0.30447 D151 -1.81922 0.00058 0.00175 -0.00273 -0.00098 -1.82020 D152 2.39051 0.00292 0.00054 0.00140 0.00194 2.39245 D153 -2.23891 0.00081 -0.00442 -0.00029 -0.00471 -2.24362 D154 -0.12933 0.00157 -0.00417 0.00366 -0.00051 -0.12984 D155 1.90894 0.00041 -0.00294 0.00013 -0.00282 1.90612 D156 0.27052 0.00108 0.00073 -0.00264 -0.00191 0.26862 D157 2.31636 0.00083 0.00068 -0.00230 -0.00161 2.31475 D158 -1.83737 0.00002 -0.00010 -0.00603 -0.00613 -1.84350 D159 2.32821 0.00047 0.00154 -0.00337 -0.00183 2.32638 D160 -1.90913 0.00022 0.00149 -0.00303 -0.00154 -1.91067 D161 0.22032 -0.00058 0.00071 -0.00677 -0.00606 0.21426 D162 -1.86072 0.00050 0.00175 -0.00338 -0.00163 -1.86235 D163 0.18512 0.00025 0.00170 -0.00304 -0.00134 0.18378 D164 2.31457 -0.00055 0.00092 -0.00677 -0.00586 2.30872 D165 0.86620 0.00036 -0.00054 -0.00226 -0.00280 0.86340 D166 3.02774 -0.00027 -0.00154 -0.00333 -0.00486 3.02288 D167 -1.18812 -0.00013 -0.00138 -0.00413 -0.00551 -1.19363 D168 -1.28227 0.00357 0.00060 0.00705 0.00765 -1.27462 D169 0.73456 -0.00054 0.00112 0.00270 0.00382 0.73838 D170 2.86279 0.00092 0.00020 0.00607 0.00626 2.86906 D171 2.98320 0.00273 0.00042 0.00697 0.00739 2.99059 D172 -1.28316 -0.00138 0.00094 0.00262 0.00357 -1.27960 D173 0.84507 0.00008 0.00002 0.00599 0.00601 0.85108 D174 0.89723 0.00237 0.00018 0.00864 0.00882 0.90605 D175 2.91405 -0.00174 0.00070 0.00429 0.00500 2.91905 D176 -1.24090 -0.00028 -0.00022 0.00766 0.00744 -1.23346 D177 -1.30194 -0.00001 -0.00032 0.00693 0.00660 -1.29534 D178 2.84222 0.00032 -0.00018 0.00323 0.00305 2.84527 D179 0.78102 -0.00001 -0.00072 0.00373 0.00301 0.78403 D180 -3.01265 0.00230 0.00427 0.02017 0.02446 -2.98820 D181 -0.95696 0.00255 0.00592 0.01016 0.01606 -0.94090 D182 1.21779 0.00171 0.00526 0.01296 0.01822 1.23601 D183 0.72144 0.00142 -0.00338 0.00319 -0.00021 0.72123 D184 -2.42035 -0.00004 -0.00549 0.00752 0.00204 -2.41832 D185 2.02306 -0.00216 -0.00147 0.00672 0.00527 2.02833 D186 1.26318 -0.00025 0.01311 -0.00535 0.00776 1.27094 D187 -2.97792 0.00004 0.01314 -0.00470 0.00845 -2.96947 D188 -0.89051 0.00059 0.01313 -0.00125 0.01188 -0.87863 D189 -3.02052 -0.00034 0.00261 -0.01540 -0.01279 -3.03332 D190 1.11502 -0.00011 -0.00008 -0.00390 -0.00398 1.11105 D191 -0.95975 0.00001 0.00115 -0.00956 -0.00841 -0.96816 D192 1.15294 -0.00004 0.00311 -0.01526 -0.01215 1.14079 D193 -0.99470 0.00018 0.00042 -0.00376 -0.00333 -0.99803 D194 -3.06947 0.00031 0.00164 -0.00942 -0.00777 -3.07724 D195 -0.99153 -0.00009 0.00203 -0.01345 -0.01142 -1.00295 D196 -3.13917 0.00014 -0.00066 -0.00195 -0.00260 3.14141 D197 1.06924 0.00026 0.00057 -0.00761 -0.00704 1.06220 D198 0.98689 -0.00032 0.00152 -0.00789 -0.00638 0.98052 D199 -1.10317 0.00014 0.00194 -0.00672 -0.00478 -1.10795 D200 3.13967 0.00028 0.00267 -0.00899 -0.00633 3.13334 D201 2.60749 0.00059 -0.00112 0.04165 0.04052 2.64801 D202 -0.56033 -0.00061 -0.00565 -0.01863 -0.02428 -0.58460 D203 -1.63345 0.00073 -0.00149 0.04196 0.04046 -1.59300 D204 1.48191 -0.00046 -0.00602 -0.01832 -0.02433 1.45758 D205 0.44116 0.00067 -0.00209 0.04365 0.04155 0.48271 D206 -2.72666 -0.00053 -0.00663 -0.01663 -0.02324 -2.74990 D207 2.99164 -0.00016 -0.00092 0.00368 0.00275 2.99439 D208 0.93226 0.00004 -0.00133 0.00640 0.00507 0.93733 D209 -1.10425 -0.00010 -0.00101 0.00573 0.00472 -1.09953 D210 0.96346 -0.00024 -0.00062 0.00493 0.00429 0.96775 D211 -1.09592 -0.00003 -0.00103 0.00765 0.00662 -1.08930 D212 -3.13243 -0.00018 -0.00071 0.00698 0.00626 -3.12617 D213 -1.19370 -0.00003 -0.00090 0.00701 0.00610 -1.18760 D214 3.03010 0.00018 -0.00132 0.00974 0.00843 3.03853 D215 0.99359 0.00004 -0.00100 0.00907 0.00807 1.00167 D216 -0.95625 -0.00004 -0.00134 0.00740 0.00606 -0.95020 D217 -3.05059 -0.00017 -0.00119 0.00679 0.00561 -3.04498 D218 1.12195 0.00006 -0.00095 0.00553 0.00457 1.12653 D219 -2.96162 -0.00003 0.00004 -0.00131 -0.00128 -2.96291 D220 -0.86256 0.00015 0.00011 0.00219 0.00231 -0.86026 D221 1.18603 -0.00013 -0.00020 0.00200 0.00181 1.18784 D222 -1.02721 -0.00007 0.00203 -0.01886 -0.01682 -1.04403 D223 0.99571 -0.00007 0.00052 -0.01704 -0.01652 0.97919 D224 3.10269 -0.00004 0.00022 -0.01338 -0.01316 3.08953 D225 1.02324 0.00004 0.00264 -0.02091 -0.01827 1.00498 D226 3.04616 0.00004 0.00112 -0.01909 -0.01797 3.02819 D227 -1.13004 0.00007 0.00082 -0.01543 -0.01461 -1.14465 D228 3.07110 -0.00032 0.00250 -0.02331 -0.02081 3.05030 D229 -1.18916 -0.00032 0.00098 -0.02149 -0.02051 -1.20968 D230 0.91782 -0.00029 0.00068 -0.01784 -0.01715 0.90067 D231 -0.80259 0.00015 -0.00052 -0.01056 -0.01107 -0.81366 D232 1.35138 -0.00009 -0.00054 -0.01089 -0.01144 1.33994 D233 -2.85747 -0.00037 -0.00054 -0.01255 -0.01308 -2.87055 D234 -1.01010 -0.00002 -0.00440 0.02589 0.02148 -0.98862 D235 1.03136 0.00038 -0.00216 0.01738 0.01521 1.04656 D236 3.09835 0.00067 -0.00339 0.02365 0.02025 3.11860 D237 -3.06178 -0.00018 -0.00346 0.02611 0.02265 -3.03913 D238 -1.02032 0.00023 -0.00123 0.01760 0.01638 -1.00394 D239 1.04667 0.00051 -0.00245 0.02387 0.02142 1.06809 D240 1.14776 0.00000 -0.00222 0.01993 0.01770 1.16546 D241 -3.09397 0.00040 0.00002 0.01142 0.01143 -3.08254 D242 -1.02698 0.00068 -0.00121 0.01769 0.01648 -1.01050 D243 -1.57890 -0.00038 0.00374 0.00335 0.00706 -1.57183 D244 2.57608 -0.00073 0.00132 0.01203 0.01337 2.58946 D245 0.52881 -0.00037 0.00330 0.00537 0.00867 0.53748 D246 3.10316 -0.00061 -0.00292 -0.03009 -0.03299 3.07017 D247 -0.01125 0.00062 0.00178 0.03238 0.03414 0.02289 D248 1.06639 0.00003 0.00025 0.00018 0.00044 1.06683 D249 -3.13059 0.00001 0.00024 0.00010 0.00034 -3.13025 D250 -1.04118 -0.00001 0.00020 0.00003 0.00023 -1.04095 Item Value Threshold Converged? Maximum Force 0.006233 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.255015 0.001800 NO RMS Displacement 0.059854 0.001200 NO Predicted change in Energy=-1.256547D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:05:29 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359595 -0.125644 2.401633 2 6 0 -4.314667 -0.535528 0.215373 3 6 0 -5.520559 0.260713 0.719356 4 6 0 -5.819289 -0.082167 2.188149 5 6 0 -4.556777 -0.013403 2.996806 6 1 0 -6.385099 -0.039191 0.104250 7 1 0 -6.530624 0.665305 2.563194 8 1 0 -4.624265 0.165401 4.062008 9 1 0 -4.533591 -1.600957 0.153194 10 8 0 -3.160357 -0.350275 1.076348 11 8 0 -3.875223 0.010941 -0.997466 12 8 0 -5.272116 1.646042 0.641570 13 1 0 -4.935841 1.800800 -0.258477 14 8 0 -6.337842 -1.409331 2.310038 15 1 0 -7.279983 -1.389086 2.074800 16 6 0 -2.049824 0.167882 3.072075 17 8 0 -1.801509 -0.238740 4.314220 18 8 0 -1.199734 0.831758 2.489317 19 6 0 -2.529271 -1.293532 4.985867 20 1 0 -3.199795 -0.850970 5.725993 21 1 0 -3.096196 -1.901785 4.280472 22 1 0 -1.772502 -1.894809 5.490840 23 6 0 -2.631555 0.097726 -2.960683 24 6 0 -1.272114 -1.305122 -1.470009 25 6 0 -2.085981 -2.527071 -1.943243 26 6 0 -3.525483 -2.128069 -2.372441 27 6 0 -3.814794 -0.622919 -2.287017 28 1 0 -2.513666 -0.283883 -3.982805 29 1 0 -2.165200 -3.176764 -1.059390 30 1 0 -3.578092 -2.356554 -3.446518 31 1 0 -4.741264 -0.409537 -2.829532 32 1 0 -1.572901 -1.118423 -0.433647 33 8 0 -1.443695 -0.099491 -2.218384 34 8 0 0.104038 -1.509004 -1.386691 35 8 0 -1.491544 -3.228356 -3.019793 36 1 0 -0.679828 -3.658167 -2.676998 37 8 0 -4.540131 -2.831120 -1.665765 38 1 0 -4.625728 -3.714562 -2.055300 39 6 0 -2.933974 1.590868 -3.095060 40 8 0 -2.119272 2.392936 -2.374592 41 8 0 -3.844070 1.991674 -3.780435 42 6 0 1.817794 -0.369996 -2.674811 43 6 0 2.626500 -1.091068 -0.500375 44 6 0 2.973317 -2.376383 -1.279721 45 6 0 1.875690 -2.784526 -2.315484 46 6 0 0.918554 -1.617329 -2.570211 47 1 0 2.710217 -0.652922 -3.255916 48 1 0 3.065301 -3.177885 -0.530410 49 1 0 2.410523 -3.005229 -3.248091 50 1 0 0.314600 -1.754686 -3.465102 51 1 0 1.822273 -1.293600 0.199815 52 8 0 2.210925 0.004122 -1.354109 53 8 0 3.773510 -0.629129 0.172012 54 8 0 4.183519 -2.211104 -2.001929 55 1 0 4.831395 -1.852122 -1.369391 56 8 0 1.084743 -3.903440 -1.915161 57 1 0 1.619624 -4.707755 -2.009403 58 6 0 1.183944 0.808656 -3.428411 59 8 0 1.614207 2.065548 -3.144864 60 8 0 0.324402 0.639300 -4.257401 61 6 0 3.020516 2.347766 -2.945527 62 1 0 3.532815 2.306634 -3.911398 63 1 0 3.060041 3.368504 -2.563086 64 1 0 3.478971 1.662786 -2.233144 65 6 0 5.008775 0.341856 1.946271 66 6 0 4.117602 2.533433 1.528893 67 6 0 2.748293 1.937739 1.174077 68 6 0 2.555506 0.634701 1.961960 69 6 0 3.681336 -0.341946 1.576513 70 1 0 5.024274 0.477428 3.038629 71 1 0 2.747753 1.705762 0.108455 72 1 0 2.671057 0.841980 3.033889 73 1 0 3.580961 -1.274432 2.143484 74 1 0 4.357999 3.382298 0.879439 75 8 0 5.155166 1.605707 1.300057 76 8 0 4.018106 2.942704 2.880368 77 1 0 4.801418 3.471392 3.103285 78 8 0 1.683416 2.860793 1.376771 79 1 0 1.817337 3.268248 2.250818 80 8 0 1.272253 0.063064 1.730541 81 1 0 0.629922 0.404946 2.382860 82 6 0 6.196966 -0.558863 1.598150 83 8 0 7.302440 0.134374 1.321614 84 8 0 6.132481 -1.767528 1.674975 85 6 0 8.484451 -0.655013 1.074903 86 1 0 8.333480 -1.304663 0.209301 87 1 0 9.277576 0.066254 0.881575 88 1 0 8.721168 -1.268624 1.947306 89 6 0 -2.360814 3.807998 -2.562668 90 1 0 -1.622951 4.316832 -1.941820 91 1 0 -2.226329 4.073854 -3.612932 92 1 0 -3.374111 4.067523 -2.248678 93 19 0 -0.405102 1.466403 -0.139722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769436 0.0387194 0.0341155 Leave Link 202 at Thu Oct 23 10:05:29 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9413.0889380576 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:05:29 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.87D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 791 799 806 812 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:05:32 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:05:32 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.001607 -0.004784 -0.003637 Rot= 1.000000 -0.000377 -0.000286 0.000287 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83853506722 Leave Link 401 at Thu Oct 23 10:05:52 2014, MaxMem= 1048576000 cpu: 159.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05462897522 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05462897522 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-03 BMatP= 7.81D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.80D-04 MaxDP=1.05D-02 OVMax= 1.33D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 1.00D+00 E= -3496.06833977522 Delta-E= -0.013710799994 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06833977522 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 7.81D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.353D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.352D-01 0.104D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=5.84D-03 DE=-1.37D-02 OVMax= 7.88D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 1.04D+00 E= -3496.06810963082 Delta-E= 0.000230144398 Rises=F Damp=F DIIS: error= 5.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06833977522 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 5.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01 Coeff-Com: -0.475D-01 0.679D+00 0.369D+00 Coeff-En: 0.000D+00 0.664D+00 0.336D+00 Coeff: -0.139D-01 0.668D+00 0.345D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=4.49D-03 DE= 2.30D-04 OVMax= 6.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.07D+00 4.36D-01 E= -3496.06859095430 Delta-E= -0.000481323485 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06859095430 IErMin= 4 ErrMin= 8.96D-05 ErrMax= 8.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 2.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.235D+00 0.171D+00 0.614D+00 Coeff: -0.201D-01 0.235D+00 0.171D+00 0.614D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=7.87D-04 DE=-4.81D-04 OVMax= 1.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 1.07D+00 4.45D-01 7.09D-01 E= -3496.06859908308 Delta-E= -0.000008128774 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06859908308 IErMin= 5 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.594D-01 0.599D-01 0.394D+00 0.493D+00 Coeff: -0.635D-02 0.594D-01 0.599D-01 0.394D+00 0.493D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.03D-04 DE=-8.13D-06 OVMax= 3.82D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.07D+00 4.58D-01 8.14D-01 6.40D-01 E= -3496.06860253701 Delta-E= -0.000003453930 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06860253701 IErMin= 6 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 4.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-03 0.349D-02 0.106D-01 0.122D+00 0.219D+00 0.646D+00 Coeff: -0.945D-03 0.349D-02 0.106D-01 0.122D+00 0.219D+00 0.646D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=7.85D-05 DE=-3.45D-06 OVMax= 1.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 1.07D+00 4.60D-01 8.24D-01 6.79D-01 CP: 7.14D-01 E= -3496.06860262657 Delta-E= -0.000000089569 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06860262657 IErMin= 7 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.641D-02-0.161D-02 0.241D-01 0.733D-01 0.415D+00 Coeff-Com: 0.495D+00 Coeff: 0.279D-03-0.641D-02-0.161D-02 0.241D-01 0.733D-01 0.415D+00 Coeff: 0.495D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=5.52D-05 DE=-8.96D-08 OVMax= 1.03D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.07D+00 4.60D-01 8.27D-01 6.82D-01 CP: 8.03D-01 5.39D-01 E= -3496.06860267062 Delta-E= -0.000000044045 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06860267062 IErMin= 8 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 5.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.434D-02-0.208D-02 0.205D-02 0.219D-01 0.186D+00 Coeff-Com: 0.304D+00 0.493D+00 Coeff: 0.266D-03-0.434D-02-0.208D-02 0.205D-02 0.219D-01 0.186D+00 Coeff: 0.304D+00 0.493D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.55D-05 DE=-4.40D-08 OVMax= 3.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.55D-08 CP: 1.00D+00 1.07D+00 4.60D-01 8.28D-01 6.87D-01 CP: 8.07D-01 6.13D-01 6.45D-01 E= -3496.06860267534 Delta-E= -0.000000004720 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06860267534 IErMin= 9 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 5.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-04-0.116D-02-0.756D-03-0.265D-02-0.488D-03 0.293D-01 Coeff-Com: 0.768D-01 0.253D+00 0.646D+00 Coeff: 0.874D-04-0.116D-02-0.756D-03-0.265D-02-0.488D-03 0.293D-01 Coeff: 0.768D-01 0.253D+00 0.646D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=3.07D-06 DE=-4.72D-09 OVMax= 5.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.07D+00 4.60D-01 8.28D-01 6.88D-01 CP: 8.12D-01 6.24D-01 7.13D-01 8.06D-01 E= -3496.06860267569 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06860267569 IErMin=10 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-11 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.178D-03-0.198D-03-0.171D-02-0.266D-02-0.351D-02 Coeff-Com: 0.103D-01 0.907D-01 0.370D+00 0.538D+00 Coeff: 0.209D-04-0.178D-03-0.198D-03-0.171D-02-0.266D-02-0.351D-02 Coeff: 0.103D-01 0.907D-01 0.370D+00 0.538D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.42D-06 DE=-3.51D-10 OVMax= 1.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.70D-09 CP: 1.00D+00 1.07D+00 4.60D-01 8.28D-01 6.87D-01 CP: 8.13D-01 6.26D-01 7.31D-01 8.47D-01 7.34D-01 E= -3496.06860267597 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06860267597 IErMin=11 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 7.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-05 0.967D-04 0.837D-05-0.616D-03-0.158D-02-0.748D-02 Coeff-Com: -0.717D-02 0.118D-01 0.119D+00 0.342D+00 0.544D+00 Coeff: -0.221D-05 0.967D-04 0.837D-05-0.616D-03-0.158D-02-0.748D-02 Coeff: -0.717D-02 0.118D-01 0.119D+00 0.342D+00 0.544D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=6.76D-07 DE=-2.80D-10 OVMax= 8.59D-07 SCF Done: E(RB3LYP) = -3496.06860268 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0075 KE= 3.470030350395D+03 PE=-2.699821262905D+04 EE= 1.061902473792D+04 Leave Link 502 at Thu Oct 23 10:11:30 2014, MaxMem= 1048576000 cpu: 2689.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:11:30 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:11:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:13:06 2014, MaxMem= 1048576000 cpu: 758.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.42790057D-01-1.41515285D-01 1.80047089D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295764 0.000640248 0.003778680 2 6 0.002373646 -0.001485512 -0.000525659 3 6 -0.001142957 -0.002552498 0.001868099 4 6 -0.000165932 -0.001305988 -0.000710063 5 6 0.001257979 0.000343138 -0.001454356 6 1 0.000154417 0.000686314 -0.000299285 7 1 -0.000153431 -0.000166418 0.000276467 8 1 0.000074041 0.000020497 0.000455543 9 1 -0.000120901 -0.000526744 -0.000382958 10 8 -0.000763571 0.000153374 -0.002242327 11 8 -0.002450485 0.002918631 -0.000075687 12 8 0.000479095 0.000971215 -0.002206446 13 1 -0.000310291 0.001452801 0.000756074 14 8 0.000051306 0.001094116 0.000043984 15 1 -0.000079097 -0.000135939 -0.000122370 16 6 -0.001356332 -0.000278553 0.001162679 17 8 0.000072716 -0.000253572 -0.001144260 18 8 -0.000645117 -0.000030454 -0.000295053 19 6 -0.000225198 -0.000060462 0.000256694 20 1 0.000162228 0.000229546 -0.000167906 21 1 0.000169548 -0.000110613 0.000048468 22 1 -0.000012537 -0.000052198 0.000176669 23 6 -0.001454261 0.000586462 0.000071140 24 6 0.001181104 0.002092025 -0.001133934 25 6 -0.000374225 -0.000690815 -0.000485887 26 6 -0.000705240 -0.000481781 0.001810572 27 6 0.003052138 -0.000224439 -0.000684308 28 1 0.000645185 0.000129681 -0.000494630 29 1 -0.000611338 -0.000102817 -0.000375243 30 1 -0.000261852 0.000266919 0.000382854 31 1 0.000009765 -0.000177577 0.000152429 32 1 0.000188288 0.000164045 -0.000077909 33 8 -0.000626474 -0.001113500 0.001150530 34 8 -0.000127507 -0.003082479 0.000845381 35 8 -0.001679287 0.000147357 0.000622748 36 1 0.000152397 -0.000455147 -0.000342278 37 8 -0.000461896 0.000801664 -0.000988284 38 1 0.000460292 -0.001175152 0.000722751 39 6 -0.000093888 -0.000341907 0.000861033 40 8 -0.000408865 -0.000519180 -0.000086631 41 8 -0.000172619 -0.000111885 -0.000315737 42 6 0.000363970 -0.000109202 0.000358284 43 6 0.000131526 0.000773324 -0.000012856 44 6 0.000464281 0.000216685 -0.000111201 45 6 0.000446106 0.000907855 0.000019094 46 6 0.000338175 0.002231448 -0.000200597 47 1 0.000200106 0.000234313 -0.000295090 48 1 -0.000031916 -0.000204646 -0.000096834 49 1 -0.000095448 -0.000068679 -0.000201157 50 1 0.000203450 -0.000118025 0.000090779 51 1 -0.000256534 -0.000114001 -0.000225529 52 8 0.000619409 -0.000403553 -0.001366133 53 8 -0.000423075 -0.001423823 -0.000501708 54 8 -0.000379274 -0.000128073 0.000107658 55 1 -0.000260707 0.000002225 -0.000084047 56 8 0.001170172 -0.000156636 0.000605812 57 1 -0.000216185 -0.000150828 0.000011323 58 6 0.000743505 0.000337490 -0.000842586 59 8 -0.000242419 -0.000596917 0.002162025 60 8 0.000366250 -0.000320912 -0.000115107 61 6 -0.001090132 0.000125868 -0.000236286 62 1 0.000189630 -0.000118893 -0.000017823 63 1 -0.000102769 -0.000072040 -0.000156987 64 1 0.000136344 -0.000930551 0.000170004 65 6 -0.000784099 -0.000612222 -0.001442735 66 6 -0.001018227 0.000341926 0.000587251 67 6 0.001800861 -0.000169231 -0.001056163 68 6 -0.000881229 -0.001093598 -0.000314352 69 6 0.000101536 0.001621986 0.000183572 70 1 0.000531506 -0.000067048 -0.000173371 71 1 -0.000294137 0.000160803 0.000713772 72 1 0.000158021 0.000072160 0.000026579 73 1 0.000061494 -0.000161826 -0.000297699 74 1 0.000202822 0.000012305 0.000064753 75 8 0.000416240 0.000091779 -0.000190200 76 8 0.000253746 0.000188893 -0.000380410 77 1 0.000007926 -0.000042829 0.000108826 78 8 -0.000347196 0.001441196 0.000536226 79 1 0.000033736 -0.000022269 0.000044419 80 8 0.000147122 0.000038955 0.000749210 81 1 0.000089639 0.000096572 -0.000843678 82 6 0.001660945 0.000271451 0.005416605 83 8 -0.000937431 0.000418511 -0.001301154 84 8 -0.000577886 -0.000187176 -0.002085108 85 6 0.000658643 -0.000451565 -0.000245602 86 1 0.000019312 0.000067062 0.000033627 87 1 -0.000074071 0.000042321 -0.000031533 88 1 -0.000153836 0.000061449 0.000049792 89 6 0.000092559 0.001138770 -0.000236603 90 1 0.000174829 -0.000065718 -0.000141703 91 1 0.000003516 -0.000076853 0.000223328 92 1 -0.000111054 -0.000153770 -0.000038479 93 19 0.000705167 -0.000136869 0.000148206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005416605 RMS 0.000868756 Leave Link 716 at Thu Oct 23 10:13:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009369149 RMS 0.001069429 Search for a local minimum. Step number 45 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10694D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 DE= -9.43D-04 DEPred=-1.26D-03 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.7350D+00 8.7776D-01 Trust test= 7.50D-01 RLast= 2.93D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 ITU= 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00227 0.00289 0.00323 0.00327 Eigenvalues --- 0.00371 0.00475 0.00528 0.00552 0.00704 Eigenvalues --- 0.00936 0.00999 0.01079 0.01162 0.01273 Eigenvalues --- 0.01313 0.01406 0.01500 0.01507 0.01512 Eigenvalues --- 0.01522 0.01526 0.01550 0.01582 0.01608 Eigenvalues --- 0.01624 0.01683 0.01710 0.01721 0.01815 Eigenvalues --- 0.01870 0.01942 0.02072 0.02148 0.02233 Eigenvalues --- 0.02319 0.02362 0.02561 0.02754 0.02961 Eigenvalues --- 0.03061 0.03137 0.03482 0.03498 0.03566 Eigenvalues --- 0.03665 0.03738 0.03884 0.03920 0.04311 Eigenvalues --- 0.04348 0.04425 0.04455 0.04608 0.04746 Eigenvalues --- 0.04761 0.04799 0.04922 0.04998 0.05015 Eigenvalues --- 0.05090 0.05174 0.05198 0.05312 0.05412 Eigenvalues --- 0.05459 0.05561 0.05652 0.05702 0.05752 Eigenvalues --- 0.05888 0.06073 0.06189 0.06299 0.06435 Eigenvalues --- 0.06466 0.06558 0.06627 0.06688 0.06864 Eigenvalues --- 0.06967 0.07053 0.07141 0.07189 0.07332 Eigenvalues --- 0.07386 0.07434 0.07601 0.07763 0.07912 Eigenvalues --- 0.08129 0.08401 0.08525 0.08798 0.08936 Eigenvalues --- 0.09104 0.09552 0.10078 0.10159 0.10185 Eigenvalues --- 0.10309 0.10328 0.10350 0.10586 0.10762 Eigenvalues --- 0.10771 0.10815 0.10871 0.11432 0.11744 Eigenvalues --- 0.11868 0.12486 0.12955 0.13646 0.14089 Eigenvalues --- 0.14866 0.15102 0.15195 0.15542 0.15731 Eigenvalues --- 0.15831 0.15906 0.15920 0.15951 0.15960 Eigenvalues --- 0.15984 0.15994 0.15998 0.16003 0.16004 Eigenvalues --- 0.16009 0.16019 0.16024 0.16034 0.16038 Eigenvalues --- 0.16079 0.16102 0.16264 0.16414 0.16705 Eigenvalues --- 0.16769 0.17261 0.17606 0.17882 0.18288 Eigenvalues --- 0.18906 0.19268 0.19396 0.19581 0.19778 Eigenvalues --- 0.20034 0.20297 0.20643 0.21178 0.21734 Eigenvalues --- 0.21876 0.23028 0.23381 0.23795 0.23858 Eigenvalues --- 0.24189 0.24351 0.24658 0.24804 0.24866 Eigenvalues --- 0.24962 0.24977 0.25017 0.25140 0.25370 Eigenvalues --- 0.25540 0.25755 0.26121 0.26285 0.26414 Eigenvalues --- 0.26492 0.26677 0.26828 0.27167 0.27363 Eigenvalues --- 0.27980 0.28201 0.28516 0.28771 0.29576 Eigenvalues --- 0.30407 0.30982 0.31103 0.31281 0.31397 Eigenvalues --- 0.31469 0.31478 0.31552 0.31587 0.31609 Eigenvalues --- 0.31661 0.31720 0.31728 0.31774 0.31868 Eigenvalues --- 0.31931 0.32003 0.32029 0.32082 0.32117 Eigenvalues --- 0.32647 0.33032 0.33322 0.33391 0.33574 Eigenvalues --- 0.33961 0.34022 0.34148 0.34150 0.34183 Eigenvalues --- 0.34223 0.34240 0.34371 0.34378 0.34461 Eigenvalues --- 0.35772 0.36113 0.37175 0.38400 0.39644 Eigenvalues --- 0.39832 0.40346 0.40793 0.41227 0.41406 Eigenvalues --- 0.41703 0.42352 0.42786 0.43303 0.43454 Eigenvalues --- 0.43527 0.43904 0.43993 0.44316 0.44372 Eigenvalues --- 0.44651 0.44895 0.45072 0.45454 0.45730 Eigenvalues --- 0.45833 0.46091 0.46178 0.48424 0.49687 Eigenvalues --- 0.51712 0.52355 0.52893 0.54386 0.55590 Eigenvalues --- 0.56427 0.56886 0.57504 0.57631 0.57743 Eigenvalues --- 0.57872 0.58016 0.58224 0.62774 0.76056 Eigenvalues --- 0.90857 0.97401 0.98091 0.98853 1.01253 Eigenvalues --- 1.46322 1.67021 9.41289 RFO step: Lambda=-1.36614275D-03 EMin= 8.92402210D-04 Quartic linear search produced a step of -0.17459. Iteration 1 RMS(Cart)= 0.04761920 RMS(Int)= 0.00089605 Iteration 2 RMS(Cart)= 0.00109751 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000937 ITry= 1 IFail=0 DXMaxC= 3.11D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53539 -0.00181 0.00007 -0.00178 -0.00170 2.53368 R2 2.56790 0.00296 -0.00112 0.00713 0.00602 2.57392 R3 2.83531 -0.00169 -0.00001 -0.00152 -0.00153 2.83378 R4 2.89207 0.00100 -0.00142 0.00562 0.00418 2.89625 R5 2.05879 0.00056 0.00003 0.00073 0.00075 2.05954 R6 2.74370 -0.00056 0.00155 -0.00701 -0.00546 2.73824 R7 2.64745 0.00010 -0.00138 0.00099 -0.00039 2.64706 R8 2.90561 -0.00031 0.00044 -0.00167 -0.00122 2.90439 R9 2.08361 -0.00014 0.00036 -0.00247 -0.00211 2.08151 R10 2.66372 0.00249 0.00001 0.00556 0.00558 2.66929 R11 2.83622 -0.00026 0.00019 0.00194 0.00213 2.83835 R12 2.07472 0.00008 0.00006 -0.00013 -0.00007 2.07464 R13 2.70245 -0.00088 -0.00084 0.00016 -0.00068 2.70178 R14 2.04508 0.00045 -0.00002 0.00093 0.00091 2.04599 R15 2.71777 0.00008 -0.00044 -0.00044 -0.00088 2.71689 R16 1.83908 -0.00058 -0.00046 0.00100 0.00053 1.83961 R17 1.83544 0.00010 -0.00001 0.00037 0.00036 1.83581 R18 2.51406 -0.00066 -0.00061 0.00031 -0.00030 2.51377 R19 2.31674 -0.00032 0.00023 -0.00063 -0.00040 2.31634 R20 2.73412 0.00010 0.00078 -0.00219 -0.00141 2.73272 R21 2.06426 -0.00012 0.00001 -0.00033 -0.00033 2.06394 R22 2.06054 -0.00006 -0.00011 0.00051 0.00040 2.06094 R23 2.06078 0.00011 -0.00007 0.00017 0.00010 2.06089 R24 2.91117 0.00011 0.00019 -0.00659 -0.00641 2.90476 R25 2.07376 0.00048 -0.00024 0.00156 0.00132 2.07508 R26 2.67309 0.00217 -0.00015 0.00331 0.00317 2.67625 R27 2.89010 -0.00004 -0.00011 -0.00032 -0.00043 2.88967 R28 2.91502 0.00245 -0.00001 0.00425 0.00424 2.91926 R29 2.06955 -0.00010 -0.00010 0.00065 0.00054 2.07009 R30 2.70109 0.00021 -0.00037 -0.00085 -0.00121 2.69988 R31 2.63365 0.00405 0.00071 0.00170 0.00241 2.63606 R32 2.93704 -0.00031 0.00066 -0.00290 -0.00224 2.93480 R33 2.07833 -0.00020 -0.00013 -0.00047 -0.00059 2.07774 R34 2.67522 -0.00070 0.00000 -0.00130 -0.00131 2.67392 R35 2.90088 -0.00005 0.00019 0.00212 0.00230 2.90318 R36 2.07751 -0.00042 -0.00055 -0.00049 -0.00104 2.07647 R37 2.68792 0.00005 0.00103 -0.00213 -0.00110 2.68682 R38 2.06854 -0.00012 0.00007 -0.00088 -0.00081 2.06773 R39 2.72271 0.00271 0.00004 0.00281 0.00285 2.72556 R40 1.85263 0.00021 0.00007 -0.00049 -0.00042 1.85222 R41 1.83170 0.00074 -0.00068 0.00337 0.00268 1.83439 R42 2.55367 -0.00011 0.00017 -0.00146 -0.00130 2.55237 R43 2.28232 0.00027 -0.00006 0.00056 0.00050 2.28282 R44 2.73594 0.00082 0.00018 0.00137 0.00155 2.73749 R45 2.91252 0.00091 0.00001 0.00231 0.00233 2.91485 R46 2.08226 0.00026 -0.00002 0.00058 0.00056 2.08282 R47 2.69826 -0.00089 0.00033 -0.00320 -0.00287 2.69538 R48 2.90238 -0.00213 0.00024 -0.00463 -0.00440 2.89798 R49 2.91514 -0.00033 0.00050 -0.00305 -0.00256 2.91258 R50 2.05109 0.00006 -0.00017 0.00020 0.00003 2.05112 R51 2.73913 -0.00111 -0.00031 -0.00358 -0.00390 2.73523 R52 2.65983 0.00059 0.00020 -0.00157 -0.00138 2.65846 R53 2.95437 -0.00048 -0.00024 -0.00036 -0.00061 2.95376 R54 2.08070 0.00008 -0.00006 0.00003 -0.00003 2.08067 R55 2.68147 -0.00057 0.00018 -0.00207 -0.00189 2.67958 R56 2.89279 0.00051 -0.00047 0.00206 0.00160 2.89439 R57 2.07398 0.00014 -0.00005 0.00032 0.00027 2.07425 R58 2.69763 -0.00012 -0.00005 0.00003 -0.00002 2.69760 R59 2.05664 -0.00017 -0.00018 0.00028 0.00010 2.05674 R60 2.71463 0.00048 -0.00026 0.00144 0.00119 2.71582 R61 1.84063 -0.00023 0.00001 -0.00022 -0.00021 1.84042 R62 1.83401 0.00000 0.00000 0.00017 0.00017 1.83418 R63 2.56704 -0.00141 -0.00065 -0.00018 -0.00082 2.56622 R64 2.27923 -0.00014 0.00008 -0.00078 -0.00070 2.27853 R65 7.01319 -0.00019 0.00585 -0.04441 -0.03855 6.97464 R66 2.73657 -0.00107 0.00012 -0.00175 -0.00163 2.73494 R67 2.06754 0.00011 0.00003 0.00039 0.00042 2.06796 R68 2.06121 -0.00012 -0.00006 -0.00038 -0.00044 2.06077 R69 2.05873 0.00075 0.00009 0.00130 0.00139 2.06013 R70 2.90699 0.00069 -0.00018 0.00063 0.00045 2.90744 R71 2.08030 -0.00017 -0.00005 -0.00033 -0.00038 2.07993 R72 2.69665 0.00019 0.00009 0.00055 0.00064 2.69729 R73 2.89337 -0.00009 -0.00014 0.00070 0.00057 2.89393 R74 2.90044 -0.00039 0.00005 -0.00010 -0.00005 2.90039 R75 2.07022 0.00002 -0.00006 -0.00019 -0.00025 2.06997 R76 2.66551 0.00006 -0.00042 0.00212 0.00169 2.66720 R77 2.67507 -0.00023 0.00037 -0.00108 -0.00071 2.67436 R78 2.90049 0.00142 0.00024 0.00126 0.00151 2.90200 R79 2.06090 -0.00073 0.00016 -0.00217 -0.00201 2.05889 R80 2.69051 0.00124 -0.00039 0.00292 0.00253 2.69304 R81 2.90914 0.00052 0.00039 0.00167 0.00206 2.91119 R82 2.07470 0.00006 0.00002 -0.00041 -0.00039 2.07431 R83 2.69049 -0.00025 0.00048 -0.00065 -0.00017 2.69032 R84 2.07101 -0.00002 0.00012 -0.00046 -0.00034 2.07067 R85 1.83487 0.00001 0.00002 0.00015 0.00017 1.83504 R86 1.83985 0.00004 0.00008 0.00006 0.00014 1.83999 R87 1.84671 -0.00059 0.00022 -0.00157 -0.00135 1.84536 R88 2.52059 -0.00001 0.00006 -0.00062 -0.00056 2.52003 R89 2.29190 0.00008 -0.00008 0.00024 0.00015 2.29205 R90 2.72615 0.00055 0.00010 0.00104 0.00114 2.72729 R91 2.06500 -0.00007 -0.00002 -0.00013 -0.00015 2.06485 R92 2.05854 -0.00002 0.00000 -0.00007 -0.00008 2.05847 R93 2.06460 -0.00003 -0.00001 -0.00010 -0.00010 2.06449 R94 2.06041 0.00001 -0.00001 -0.00004 -0.00006 2.06036 R95 2.06302 -0.00024 0.00002 -0.00077 -0.00075 2.06227 R96 2.06380 0.00006 -0.00001 0.00023 0.00022 2.06402 A1 2.18622 0.00005 -0.00015 -0.00337 -0.00351 2.18271 A2 2.17045 -0.00024 -0.00087 0.00798 0.00710 2.17755 A3 1.91787 0.00017 0.00105 -0.00516 -0.00412 1.91375 A4 1.94901 -0.00028 -0.00228 0.00567 0.00339 1.95239 A5 1.94419 -0.00034 0.00039 -0.00251 -0.00212 1.94207 A6 1.90636 -0.00132 0.00119 0.00508 0.00628 1.91264 A7 1.89482 0.00035 0.00010 -0.00078 -0.00068 1.89414 A8 1.97695 -0.00041 0.00017 -0.00493 -0.00478 1.97217 A9 1.78669 0.00219 0.00070 -0.00352 -0.00282 1.78387 A10 1.93012 0.00014 -0.00075 -0.00273 -0.00348 1.92664 A11 1.86774 -0.00002 0.00074 -0.00042 0.00034 1.86808 A12 1.93294 0.00018 0.00095 0.00109 0.00204 1.93497 A13 1.89644 -0.00025 -0.00182 0.00798 0.00617 1.90261 A14 1.88191 0.00034 0.00047 0.00468 0.00515 1.88706 A15 1.95490 -0.00041 0.00031 -0.01060 -0.01030 1.94461 A16 1.91882 0.00022 0.00161 -0.00532 -0.00371 1.91511 A17 1.87588 0.00008 -0.00058 0.00210 0.00151 1.87739 A18 1.93780 -0.00009 -0.00083 0.00406 0.00324 1.94104 A19 1.90685 -0.00009 -0.00036 -0.00107 -0.00142 1.90543 A20 1.87718 0.00003 0.00015 0.00235 0.00250 1.87968 A21 1.94742 -0.00015 0.00005 -0.00235 -0.00230 1.94512 A22 2.10337 0.00017 -0.00003 0.00186 0.00184 2.10521 A23 2.10146 -0.00019 -0.00043 0.00151 0.00108 2.10254 A24 2.07766 0.00002 0.00052 -0.00339 -0.00287 2.07480 A25 2.07472 -0.00032 -0.00044 0.00101 0.00059 2.07530 A26 2.23637 -0.00937 0.00174 -0.00697 -0.00523 2.23114 A27 1.84234 0.00283 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1.23554 -0.00024 -0.00009 -0.01392 -0.01400 1.22154 D147 -2.90861 0.00064 -0.00073 -0.01016 -0.01088 -2.91949 D148 1.29375 -0.00004 -0.00093 -0.00748 -0.00839 1.28535 D149 -0.81334 0.00000 -0.00057 -0.01132 -0.01188 -0.82522 D150 0.30447 0.00063 -0.00015 0.00994 0.00979 0.31425 D151 -1.82020 -0.00011 0.00017 0.01104 0.01123 -1.80897 D152 2.39245 -0.00207 -0.00034 0.01070 0.01037 2.40283 D153 -2.24362 -0.00204 0.00082 0.00535 0.00617 -2.23745 D154 -0.12984 -0.00151 0.00009 0.00988 0.00997 -0.11987 D155 1.90612 -0.00025 0.00049 0.01089 0.01139 1.91750 D156 0.26862 -0.00139 0.00033 0.00828 0.00861 0.27723 D157 2.31475 -0.00119 0.00028 0.00814 0.00842 2.32318 D158 -1.84350 -0.00154 0.00107 0.00577 0.00685 -1.83666 D159 2.32638 -0.00017 0.00032 0.00782 0.00815 2.33453 D160 -1.91067 0.00003 0.00027 0.00769 0.00796 -1.90271 D161 0.21426 -0.00033 0.00106 0.00532 0.00638 0.22064 D162 -1.86235 -0.00039 0.00029 0.00927 0.00956 -1.85279 D163 0.18378 -0.00019 0.00023 0.00914 0.00937 0.19316 D164 2.30872 -0.00055 0.00102 0.00677 0.00779 2.31651 D165 0.86340 -0.00023 0.00049 0.00186 0.00236 0.86576 D166 3.02288 0.00034 0.00085 -0.00119 -0.00035 3.02253 D167 -1.19363 -0.00029 0.00096 -0.00222 -0.00126 -1.19489 D168 -1.27462 -0.00284 -0.00134 -0.00792 -0.00926 -1.28388 D169 0.73838 0.00004 -0.00067 -0.00330 -0.00397 0.73441 D170 2.86906 -0.00064 -0.00109 -0.00647 -0.00756 2.86149 D171 2.99059 -0.00237 -0.00129 -0.00984 -0.01112 2.97947 D172 -1.27960 0.00052 -0.00062 -0.00522 -0.00584 -1.28543 D173 0.85108 -0.00017 -0.00105 -0.00838 -0.00943 0.84165 D174 0.90605 -0.00264 -0.00154 -0.01046 -0.01200 0.89405 D175 2.91905 0.00025 -0.00087 -0.00584 -0.00671 2.91233 D176 -1.23346 -0.00044 -0.00130 -0.00901 -0.01030 -1.24376 D177 -1.29534 0.00047 -0.00115 0.00418 0.00302 -1.29232 D178 2.84527 -0.00014 -0.00053 0.00206 0.00153 2.84680 D179 0.78403 -0.00047 -0.00053 0.00238 0.00186 0.78588 D180 -2.98820 -0.00235 -0.00427 -0.01936 -0.02363 -3.01183 D181 -0.94090 -0.00251 -0.00280 -0.02003 -0.02283 -0.96372 D182 1.23601 -0.00182 -0.00318 -0.01738 -0.02057 1.21544 D183 0.72123 0.00080 0.00004 0.01781 0.01783 0.73906 D184 -2.41832 -0.00008 -0.00036 0.00558 0.00520 -2.41312 D185 2.02833 -0.00107 -0.00092 0.01087 0.01000 2.03833 D186 1.27094 -0.00009 -0.00136 -0.01731 -0.01867 1.25227 D187 -2.96947 0.00011 -0.00147 -0.01628 -0.01775 -2.98722 D188 -0.87863 0.00039 -0.00207 -0.01180 -0.01387 -0.89250 D189 -3.03332 0.00074 0.00223 0.00196 0.00419 -3.02912 D190 1.11105 0.00009 0.00069 -0.00381 -0.00312 1.10793 D191 -0.96816 -0.00015 0.00147 -0.00342 -0.00195 -0.97012 D192 1.14079 0.00052 0.00212 0.00349 0.00561 1.14640 D193 -0.99803 -0.00012 0.00058 -0.00229 -0.00171 -0.99974 D194 -3.07724 -0.00036 0.00136 -0.00190 -0.00054 -3.07778 D195 -1.00295 0.00054 0.00199 0.00399 0.00599 -0.99697 D196 3.14141 -0.00010 0.00045 -0.00178 -0.00133 3.14008 D197 1.06220 -0.00034 0.00123 -0.00139 -0.00016 1.06204 D198 0.98052 0.00036 0.00111 0.00017 0.00129 0.98181 D199 -1.10795 -0.00002 0.00083 0.00053 0.00136 -1.10659 D200 3.13334 0.00077 0.00110 0.00388 0.00498 3.13833 D201 2.64801 -0.00073 -0.00707 0.02668 0.01960 2.66761 D202 -0.58460 0.00122 0.00424 0.03828 0.04252 -0.54208 D203 -1.59300 -0.00065 -0.00706 0.02945 0.02238 -1.57062 D204 1.45758 0.00130 0.00425 0.04105 0.04530 1.50287 D205 0.48271 -0.00128 -0.00725 0.02581 0.01856 0.50127 D206 -2.74990 0.00067 0.00406 0.03741 0.04148 -2.70842 D207 2.99439 -0.00012 -0.00048 -0.00535 -0.00582 2.98857 D208 0.93733 -0.00011 -0.00089 -0.00572 -0.00661 0.93073 D209 -1.09953 0.00006 -0.00082 -0.00797 -0.00879 -1.10832 D210 0.96775 -0.00014 -0.00075 -0.00478 -0.00553 0.96222 D211 -1.08930 -0.00013 -0.00116 -0.00516 -0.00631 -1.09561 D212 -3.12617 0.00004 -0.00109 -0.00740 -0.00849 -3.13466 D213 -1.18760 -0.00011 -0.00107 -0.00516 -0.00622 -1.19382 D214 3.03853 -0.00010 -0.00147 -0.00554 -0.00701 3.03152 D215 1.00167 0.00006 -0.00141 -0.00778 -0.00919 0.99248 D216 -0.95020 0.00001 -0.00106 0.00351 0.00246 -0.94774 D217 -3.04498 -0.00011 -0.00098 0.00265 0.00167 -3.04331 D218 1.12653 0.00020 -0.00080 0.00455 0.00376 1.13029 D219 -2.96291 -0.00008 0.00022 -0.00155 -0.00133 -2.96423 D220 -0.86026 0.00011 -0.00040 -0.00039 -0.00080 -0.86105 D221 1.18784 -0.00015 -0.00032 -0.00300 -0.00332 1.18452 D222 -1.04403 0.00005 0.00294 -0.00073 0.00221 -1.04182 D223 0.97919 -0.00033 0.00288 -0.00515 -0.00227 0.97692 D224 3.08953 -0.00026 0.00230 -0.00992 -0.00762 3.08191 D225 1.00498 0.00035 0.00319 0.00322 0.00641 1.01139 D226 3.02819 -0.00003 0.00314 -0.00121 0.00193 3.03013 D227 -1.14465 0.00004 0.00255 -0.00597 -0.00342 -1.14806 D228 3.05030 0.00071 0.00363 0.00186 0.00549 3.05579 D229 -1.20968 0.00033 0.00358 -0.00257 0.00101 -1.20866 D230 0.90067 0.00040 0.00299 -0.00733 -0.00434 0.89633 D231 -0.81366 -0.00003 0.00193 -0.00209 -0.00017 -0.81383 D232 1.33994 -0.00005 0.00200 -0.00502 -0.00302 1.33692 D233 -2.87055 0.00006 0.00228 -0.00700 -0.00472 -2.87527 D234 -0.98862 -0.00089 -0.00375 0.00273 -0.00102 -0.98964 D235 1.04656 -0.00049 -0.00265 0.00381 0.00116 1.04772 D236 3.11860 -0.00083 -0.00354 0.00304 -0.00050 3.11810 D237 -3.03913 -0.00024 -0.00395 0.00893 0.00498 -3.03416 D238 -1.00394 0.00017 -0.00286 0.01002 0.00716 -0.99679 D239 1.06809 -0.00018 -0.00374 0.00925 0.00550 1.07359 D240 1.16546 -0.00044 -0.00309 0.00979 0.00671 1.17217 D241 -3.08254 -0.00004 -0.00200 0.01088 0.00889 -3.07365 D242 -1.01050 -0.00038 -0.00288 0.01011 0.00724 -1.00327 D243 -1.57183 0.00056 -0.00123 0.02124 0.02001 -1.55182 D244 2.58946 0.00022 -0.00233 0.01363 0.01129 2.60074 D245 0.53748 0.00020 -0.00151 0.01461 0.01310 0.55057 D246 3.07017 0.00104 0.00576 0.00764 0.01338 3.08355 D247 0.02289 -0.00098 -0.00596 -0.00455 -0.01049 0.01240 D248 1.06683 0.00001 -0.00008 -0.00003 -0.00010 1.06673 D249 -3.13025 0.00001 -0.00006 -0.00011 -0.00017 -3.13042 D250 -1.04095 0.00001 -0.00004 0.00000 -0.00004 -1.04099 Item Value Threshold Converged? Maximum Force 0.009369 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.310577 0.001800 NO RMS Displacement 0.047801 0.001200 NO Predicted change in Energy=-7.988392D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:13:06 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.369768 -0.108283 2.414748 2 6 0 -4.308272 -0.542459 0.225324 3 6 0 -5.532949 0.230715 0.726640 4 6 0 -5.830383 -0.128564 2.191093 5 6 0 -4.571412 -0.026750 3.003866 6 1 0 -6.386351 -0.076098 0.101468 7 1 0 -6.562686 0.597263 2.568176 8 1 0 -4.649661 0.149641 4.069225 9 1 0 -4.501151 -1.613424 0.165045 10 8 0 -3.162830 -0.328695 1.086667 11 8 0 -3.872310 0.004252 -0.988425 12 8 0 -5.313456 1.624089 0.651990 13 1 0 -4.979105 1.802186 -0.244755 14 8 0 -6.315240 -1.468572 2.306802 15 1 0 -7.256492 -1.473275 2.066447 16 6 0 -2.067112 0.222115 3.080059 17 8 0 -1.812107 -0.155840 4.329709 18 8 0 -1.221611 0.874007 2.477862 19 6 0 -2.555634 -1.170333 5.043260 20 1 0 -3.242233 -0.686620 5.741456 21 1 0 -3.105377 -1.819684 4.360953 22 1 0 -1.811197 -1.741062 5.599527 23 6 0 -2.659614 0.091684 -2.966391 24 6 0 -1.267435 -1.310223 -1.502220 25 6 0 -2.088465 -2.535327 -1.962056 26 6 0 -3.537926 -2.139286 -2.354622 27 6 0 -3.826969 -0.632438 -2.276680 28 1 0 -2.555297 -0.288346 -3.991323 29 1 0 -2.148166 -3.191041 -1.081512 30 1 0 -3.618218 -2.377247 -3.424359 31 1 0 -4.761779 -0.426115 -2.806613 32 1 0 -1.557152 -1.125587 -0.462038 33 8 0 -1.456132 -0.105262 -2.246320 34 8 0 0.110737 -1.512830 -1.428342 35 8 0 -1.521378 -3.227875 -3.057932 36 1 0 -0.699546 -3.659656 -2.743524 37 8 0 -4.535895 -2.840392 -1.623845 38 1 0 -4.538020 -3.765989 -1.916342 39 6 0 -2.975387 1.582327 -3.095108 40 8 0 -2.144371 2.392513 -2.404254 41 8 0 -3.911316 1.972357 -3.751779 42 6 0 1.832862 -0.358839 -2.707753 43 6 0 2.637587 -1.084903 -0.535586 44 6 0 2.996344 -2.359505 -1.324383 45 6 0 1.897836 -2.770157 -2.357734 46 6 0 0.932873 -1.607679 -2.609583 47 1 0 2.724599 -0.636418 -3.293037 48 1 0 3.098359 -3.166874 -0.582732 49 1 0 2.429688 -2.986853 -3.293151 50 1 0 0.333420 -1.744855 -3.507590 51 1 0 1.828528 -1.297169 0.156128 52 8 0 2.224090 0.010352 -1.386740 53 8 0 3.774858 -0.618759 0.148809 54 8 0 4.200300 -2.175066 -2.050413 55 1 0 4.845823 -1.814565 -1.416504 56 8 0 1.117867 -3.895087 -1.952806 57 1 0 1.657989 -4.695959 -2.047381 58 6 0 1.204154 0.832932 -3.439988 59 8 0 1.638145 2.078219 -3.115899 60 8 0 0.343135 0.685728 -4.271133 61 6 0 3.047501 2.341610 -2.918596 62 1 0 3.556544 2.312136 -3.886863 63 1 0 3.100057 3.354471 -2.517886 64 1 0 3.500413 1.634586 -2.223283 65 6 0 5.002440 0.311380 1.950587 66 6 0 4.136392 2.521754 1.571144 67 6 0 2.761706 1.949202 1.199528 68 6 0 2.553643 0.629976 1.957577 69 6 0 3.671135 -0.351924 1.557154 70 1 0 5.010993 0.426600 3.045155 71 1 0 2.756733 1.741189 0.130062 72 1 0 2.672185 0.816578 3.032760 73 1 0 3.557966 -1.294596 2.104172 74 1 0 4.390731 3.378988 0.938431 75 8 0 5.165952 1.586694 1.330790 76 8 0 4.035699 2.908691 2.928702 77 1 0 4.824780 3.422816 3.165313 78 8 0 1.706380 2.879858 1.425499 79 1 0 1.844785 3.262496 2.310084 80 8 0 1.262077 0.080227 1.720014 81 1 0 0.627804 0.431675 2.374064 82 6 0 6.189096 -0.589077 1.595307 83 8 0 7.304925 0.104583 1.367066 84 8 0 6.108618 -1.799274 1.604123 85 6 0 8.483095 -0.684867 1.099539 86 1 0 8.337776 -1.291348 0.202323 87 1 0 9.285808 0.036393 0.951228 88 1 0 8.700792 -1.340936 1.945530 89 6 0 -2.385527 3.807097 -2.602475 90 1 0 -1.628401 4.320318 -2.009090 91 1 0 -2.278557 4.059222 -3.658857 92 1 0 -3.389346 4.073557 -2.264373 93 19 0 -0.359095 1.437455 -0.151680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0765410 0.0386380 0.0339013 Leave Link 202 at Thu Oct 23 10:13:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9397.6217638912 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:13:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.93D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 803 803 806 812 814 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:13:09 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:13:09 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000904 -0.000545 -0.004714 Rot= 1.000000 -0.000759 -0.000159 0.000027 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83959073595 Leave Link 401 at Thu Oct 23 10:13:29 2014, MaxMem= 1048576000 cpu: 159.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05535401348 DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05535401348 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-03 BMatP= 7.46D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.72D-04 MaxDP=1.82D-02 OVMax= 2.02D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 E= -3496.06890643015 Delta-E= -0.013552416667 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06890643015 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 7.46D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.421D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.420D-01 0.104D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=2.42D-03 DE=-1.36D-02 OVMax= 3.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 1.06D+00 E= -3496.06882104838 Delta-E= 0.000085381767 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06890643015 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 2.01D-04 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: -0.475D-01 0.657D+00 0.391D+00 Coeff-En: 0.000D+00 0.588D+00 0.412D+00 Coeff: -0.153D-01 0.610D+00 0.405D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=2.31D-03 DE= 8.54D-05 OVMax= 3.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.08D+00 4.15D-01 E= -3496.06913263947 Delta-E= -0.000311591084 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06913263947 IErMin= 4 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.216D-01 0.238D+00 0.257D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.646D-01 0.935D+00 Coeff: -0.216D-01 0.238D+00 0.257D+00 0.527D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=9.16D-04 DE=-3.12D-04 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 1.00D+00 1.09D+00 4.92D-01 6.27D-01 E= -3496.06915979643 Delta-E= -0.000027156966 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06915979643 IErMin= 5 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 3.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-02 0.635D-01 0.111D+00 0.335D+00 0.497D+00 Coeff: -0.716D-02 0.635D-01 0.111D+00 0.335D+00 0.497D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.36D-04 DE=-2.72D-05 OVMax= 2.72D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.09D+00 5.01D-01 7.05D-01 6.51D-01 E= -3496.06916313245 Delta-E= -0.000003336012 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06916313245 IErMin= 6 ErrMin= 7.02D-06 ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 4.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-03-0.229D-02 0.170D-01 0.811D-01 0.214D+00 0.691D+00 Coeff: -0.452D-03-0.229D-02 0.170D-01 0.811D-01 0.214D+00 0.691D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=5.24D-05 DE=-3.34D-06 OVMax= 6.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.15D-07 CP: 1.00D+00 1.09D+00 5.07D-01 7.21D-01 6.89D-01 CP: 7.55D-01 E= -3496.06916325709 Delta-E= -0.000000124646 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06916325709 IErMin= 7 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.794D-02-0.170D-02 0.116D-01 0.699D-01 0.379D+00 Coeff-Com: 0.548D+00 Coeff: 0.458D-03-0.794D-02-0.170D-02 0.116D-01 0.699D-01 0.379D+00 Coeff: 0.548D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=1.61D-05 DE=-1.25D-07 OVMax= 3.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.09D+00 5.06D-01 7.23D-01 7.01D-01 CP: 8.11D-01 6.06D-01 E= -3496.06916328129 Delta-E= -0.000000024198 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06916328129 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.456D-02-0.246D-02-0.855D-04 0.233D-01 0.166D+00 Coeff-Com: 0.327D+00 0.490D+00 Coeff: 0.307D-03-0.456D-02-0.246D-02-0.855D-04 0.233D-01 0.166D+00 Coeff: 0.327D+00 0.490D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.52D-08 MaxDP=9.50D-06 DE=-2.42D-08 OVMax= 1.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.09D+00 5.06D-01 7.22D-01 7.04D-01 CP: 8.19D-01 6.56D-01 6.42D-01 E= -3496.06916328376 Delta-E= -0.000000002467 Rises=F Damp=F DIIS: error= 6.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06916328376 IErMin= 9 ErrMin= 6.75D-07 ErrMax= 6.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.148D-02-0.126D-02-0.214D-02 0.241D-02 0.373D-01 Coeff-Com: 0.110D+00 0.312D+00 0.543D+00 Coeff: 0.113D-03-0.148D-02-0.126D-02-0.214D-02 0.241D-02 0.373D-01 Coeff: 0.110D+00 0.312D+00 0.543D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=3.66D-06 DE=-2.47D-09 OVMax= 5.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.09D+00 5.06D-01 7.23D-01 7.04D-01 CP: 8.23D-01 6.70D-01 7.15D-01 6.85D-01 E= -3496.06916328462 Delta-E= -0.000000000860 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06916328462 IErMin=10 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-11 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.140D-03-0.326D-03-0.117D-02-0.202D-02-0.328D-02 Coeff-Com: 0.145D-01 0.107D+00 0.310D+00 0.575D+00 Coeff: 0.175D-04-0.140D-03-0.326D-03-0.117D-02-0.202D-02-0.328D-02 Coeff: 0.145D-01 0.107D+00 0.310D+00 0.575D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.06D-06 DE=-8.60D-10 OVMax= 1.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.49D-09 CP: 1.00D+00 1.09D+00 5.06D-01 7.23D-01 7.04D-01 CP: 8.23D-01 6.74D-01 7.32D-01 7.47D-01 6.99D-01 E= -3496.06916328442 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06916328462 IErMin=11 ErrMin= 3.37D-08 ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-12 BMatP= 7.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-05 0.102D-03-0.280D-04-0.382D-03-0.140D-02-0.625D-02 Coeff-Com: -0.505D-02 0.227D-01 0.108D+00 0.321D+00 0.561D+00 Coeff: -0.374D-05 0.102D-03-0.280D-04-0.382D-03-0.140D-02-0.625D-02 Coeff: -0.505D-02 0.227D-01 0.108D+00 0.321D+00 0.561D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=2.33D-07 DE= 1.96D-10 OVMax= 3.31D-07 SCF Done: E(RB3LYP) = -3496.06916328 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0075 KE= 3.469996895300D+03 PE=-2.696720373099D+04 EE= 1.060351590851D+04 Leave Link 502 at Thu Oct 23 10:19:03 2014, MaxMem= 1048576000 cpu: 2662.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:19:04 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:19:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:20:38 2014, MaxMem= 1048576000 cpu: 751.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.53832151D-02-2.20260285D-01 1.88121588D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411141 0.001221742 0.000166296 2 6 0.001534942 -0.001253770 0.000285584 3 6 0.000047150 -0.001232819 -0.001773630 4 6 0.000052662 -0.000037571 -0.000410596 5 6 -0.000419642 0.000197925 -0.000278512 6 1 -0.000437795 -0.000383125 -0.000026602 7 1 -0.000020721 0.000037637 0.000266560 8 1 0.000007392 0.000225746 -0.000235949 9 1 -0.000795118 0.000089784 -0.000058031 10 8 0.000113725 0.000335438 0.000547662 11 8 -0.002218089 0.003472186 -0.000270895 12 8 0.000536613 0.000207706 -0.000146262 13 1 -0.000620576 -0.000408615 0.001128208 14 8 0.000288896 0.000969054 -0.000186540 15 1 0.000160899 0.000057443 -0.000151327 16 6 -0.001132354 -0.001805986 0.000141857 17 8 0.000314337 0.000090113 -0.000573466 18 8 0.000302196 0.000125039 0.000218273 19 6 0.000177886 -0.000316374 0.000383262 20 1 -0.000004939 0.000015969 0.000093747 21 1 0.000258905 -0.000065018 0.000192942 22 1 0.000087076 0.000167000 0.000077600 23 6 -0.000090975 -0.000876008 -0.001113698 24 6 -0.000292506 0.001332279 -0.000677606 25 6 0.000503713 0.000538996 -0.000176754 26 6 -0.000793630 -0.000676312 -0.000148590 27 6 0.000993850 -0.002041205 0.001424008 28 1 0.000331656 0.000207391 -0.000230246 29 1 0.000210659 -0.000058769 0.000172162 30 1 0.000072352 0.000355535 -0.000484831 31 1 -0.000145640 0.000051455 -0.000164394 32 1 -0.000105751 0.000208105 0.000241852 33 8 0.000548048 -0.000806642 0.000943011 34 8 0.000844236 -0.001539389 -0.000039758 35 8 0.000247511 -0.000374801 0.000128173 36 1 -0.000143584 0.000175091 0.000251649 37 8 -0.000384129 0.000724318 -0.000018468 38 1 0.000476683 0.000216947 -0.000016522 39 6 0.000085397 0.000733922 0.001879816 40 8 0.000266497 -0.000853113 -0.000411804 41 8 0.000103024 -0.000074167 -0.000622035 42 6 -0.000743495 0.000151346 0.000113027 43 6 0.000166421 0.001097415 0.000238783 44 6 -0.000244783 -0.000361370 0.000028523 45 6 -0.000045556 -0.000483087 0.000430174 46 6 -0.000368998 0.001419836 -0.000061253 47 1 -0.000049226 -0.000114140 0.000088179 48 1 0.000166693 -0.000185497 -0.000127259 49 1 0.000020686 0.000042886 -0.000105742 50 1 -0.000067781 -0.000054132 -0.000151598 51 1 -0.000529705 -0.000272727 0.000401414 52 8 0.000415690 -0.000706700 0.000548572 53 8 -0.000781224 -0.000317228 -0.000070643 54 8 0.000178441 0.000199795 0.000431046 55 1 0.000211570 -0.000086086 -0.000134563 56 8 -0.000196760 0.000284257 -0.000207673 57 1 0.000014936 0.000161240 -0.000081922 58 6 -0.000597772 -0.000376395 -0.000251174 59 8 -0.000800452 0.000189189 0.000984168 60 8 0.000436343 -0.000074327 -0.000279346 61 6 0.000114520 -0.000105398 -0.000427680 62 1 -0.000044270 0.000161803 -0.000110808 63 1 0.000007950 -0.000034062 0.000036687 64 1 0.000029537 0.000115915 0.000018121 65 6 -0.000339667 -0.000125791 -0.000433557 66 6 -0.000163362 0.000408588 0.000278484 67 6 0.000529230 -0.000077394 0.000297044 68 6 -0.000046624 -0.000492757 -0.000293111 69 6 0.000757880 0.000730222 -0.000052069 70 1 0.000227687 -0.000012350 0.000080513 71 1 0.000084179 0.000169439 -0.000414959 72 1 0.000233205 -0.000198218 0.000238175 73 1 -0.000085862 -0.000105975 0.000134089 74 1 0.000107330 0.000022090 -0.000049207 75 8 -0.000056677 0.000104700 -0.000389432 76 8 0.000116471 -0.000116327 -0.000203469 77 1 -0.000078043 -0.000087309 -0.000034285 78 8 0.000442949 0.000162853 -0.000034808 79 1 0.000001138 -0.000000974 -0.000050314 80 8 0.000935519 -0.000782752 -0.000240051 81 1 -0.000758747 0.000157116 -0.000486334 82 6 0.000380486 -0.000202106 0.002156189 83 8 -0.000316419 0.000286633 -0.000514653 84 8 -0.000181210 0.000097910 -0.000861728 85 6 0.000424448 -0.000298062 -0.000109713 86 1 -0.000030211 0.000041792 0.000021291 87 1 -0.000073481 0.000056096 0.000008594 88 1 -0.000074454 0.000030880 0.000016230 89 6 -0.000281714 0.000395734 0.000059951 90 1 0.000052574 -0.000236679 -0.000046171 91 1 -0.000032274 -0.000049924 -0.000089080 92 1 0.000019509 -0.000065950 -0.000006449 93 19 -0.000458623 0.000582843 -0.000616351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472186 RMS 0.000560435 Leave Link 716 at Thu Oct 23 10:20:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006620872 RMS 0.000663210 Search for a local minimum. Step number 46 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66321D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 44 45 46 DE= -5.61D-04 DEPred=-7.99D-04 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.7350D+00 1.0167D+00 Trust test= 7.02D-01 RLast= 3.39D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 ITU= 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00209 0.00292 0.00321 0.00335 Eigenvalues --- 0.00370 0.00437 0.00515 0.00547 0.00667 Eigenvalues --- 0.00895 0.00995 0.01073 0.01135 0.01278 Eigenvalues --- 0.01293 0.01385 0.01478 0.01500 0.01512 Eigenvalues --- 0.01519 0.01523 0.01550 0.01566 0.01604 Eigenvalues --- 0.01614 0.01674 0.01710 0.01721 0.01812 Eigenvalues --- 0.01845 0.01945 0.02064 0.02159 0.02233 Eigenvalues --- 0.02311 0.02327 0.02680 0.02765 0.02951 Eigenvalues --- 0.03058 0.03148 0.03492 0.03495 0.03574 Eigenvalues --- 0.03646 0.03763 0.03881 0.03944 0.04302 Eigenvalues --- 0.04335 0.04426 0.04461 0.04576 0.04740 Eigenvalues --- 0.04750 0.04807 0.04921 0.04997 0.05041 Eigenvalues --- 0.05117 0.05177 0.05198 0.05341 0.05410 Eigenvalues --- 0.05554 0.05561 0.05643 0.05686 0.05717 Eigenvalues --- 0.05889 0.06057 0.06186 0.06290 0.06431 Eigenvalues --- 0.06471 0.06554 0.06632 0.06713 0.06876 Eigenvalues --- 0.06954 0.07065 0.07157 0.07258 0.07356 Eigenvalues --- 0.07386 0.07393 0.07651 0.07779 0.07885 Eigenvalues --- 0.08118 0.08405 0.08581 0.08714 0.08949 Eigenvalues --- 0.09115 0.09618 0.10076 0.10174 0.10219 Eigenvalues --- 0.10306 0.10332 0.10358 0.10557 0.10761 Eigenvalues --- 0.10773 0.10817 0.10861 0.11451 0.11791 Eigenvalues --- 0.11893 0.12483 0.12849 0.13660 0.14218 Eigenvalues --- 0.14873 0.15093 0.15178 0.15538 0.15730 Eigenvalues --- 0.15769 0.15853 0.15913 0.15921 0.15955 Eigenvalues --- 0.15983 0.15991 0.15999 0.16001 0.16004 Eigenvalues --- 0.16007 0.16016 0.16020 0.16032 0.16038 Eigenvalues --- 0.16089 0.16099 0.16265 0.16446 0.16660 Eigenvalues --- 0.16809 0.17274 0.17617 0.17939 0.18276 Eigenvalues --- 0.18913 0.19347 0.19436 0.19587 0.19785 Eigenvalues --- 0.20066 0.20290 0.20948 0.21487 0.21671 Eigenvalues --- 0.21871 0.23072 0.23676 0.23816 0.23858 Eigenvalues --- 0.24248 0.24453 0.24663 0.24813 0.24864 Eigenvalues --- 0.24966 0.24989 0.25041 0.25147 0.25356 Eigenvalues --- 0.25553 0.25828 0.26136 0.26347 0.26452 Eigenvalues --- 0.26485 0.26690 0.26889 0.27083 0.27680 Eigenvalues --- 0.28120 0.28341 0.28740 0.29130 0.29540 Eigenvalues --- 0.30519 0.30939 0.31179 0.31284 0.31314 Eigenvalues --- 0.31476 0.31478 0.31522 0.31556 0.31613 Eigenvalues --- 0.31646 0.31710 0.31727 0.31774 0.31839 Eigenvalues --- 0.31927 0.32003 0.32064 0.32083 0.32119 Eigenvalues --- 0.32630 0.33271 0.33339 0.33492 0.33572 Eigenvalues --- 0.33960 0.34044 0.34147 0.34165 0.34183 Eigenvalues --- 0.34223 0.34240 0.34372 0.34378 0.34461 Eigenvalues --- 0.35797 0.36633 0.37674 0.38443 0.39619 Eigenvalues --- 0.39989 0.40362 0.40827 0.41107 0.41517 Eigenvalues --- 0.41940 0.42430 0.43201 0.43322 0.43507 Eigenvalues --- 0.43562 0.43796 0.44118 0.44331 0.44412 Eigenvalues --- 0.44656 0.45070 0.45298 0.45718 0.45829 Eigenvalues --- 0.45866 0.46139 0.47575 0.48421 0.50239 Eigenvalues --- 0.52268 0.52650 0.52939 0.54388 0.55605 Eigenvalues --- 0.56437 0.56876 0.57602 0.57672 0.57785 Eigenvalues --- 0.57877 0.58017 0.58223 0.63236 0.76743 Eigenvalues --- 0.90480 0.97401 0.98101 0.98866 1.01234 Eigenvalues --- 1.46262 1.68167 9.41864 RFO step: Lambda=-7.85084086D-04 EMin= 1.21067221D-03 Quartic linear search produced a step of -0.18392. Iteration 1 RMS(Cart)= 0.07492780 RMS(Int)= 0.00083043 Iteration 2 RMS(Cart)= 0.00272185 RMS(Int)= 0.00002904 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00002901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002901 ITry= 1 IFail=0 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53368 0.00019 0.00031 -0.00279 -0.00247 2.53121 R2 2.57392 0.00011 -0.00111 0.00604 0.00493 2.57885 R3 2.83378 -0.00015 0.00028 -0.00289 -0.00261 2.83117 R4 2.89625 -0.00084 -0.00077 0.00322 0.00244 2.89869 R5 2.05954 0.00006 -0.00014 -0.00009 -0.00023 2.05931 R6 2.73824 0.00048 0.00100 -0.00358 -0.00258 2.73566 R7 2.64706 0.00016 0.00007 0.00430 0.00437 2.65143 R8 2.90439 -0.00077 0.00023 -0.00243 -0.00221 2.90218 R9 2.08151 0.00046 0.00039 -0.00032 0.00007 2.08157 R10 2.66929 -0.00027 -0.00103 0.00476 0.00373 2.67303 R11 2.83835 0.00007 -0.00039 0.00203 0.00164 2.83999 R12 2.07464 0.00013 0.00001 0.00030 0.00031 2.07495 R13 2.70178 -0.00114 0.00012 -0.00094 -0.00082 2.70096 R14 2.04599 -0.00020 -0.00017 0.00128 0.00111 2.04711 R15 2.71689 0.00024 0.00016 0.00254 0.00270 2.71960 R16 1.83961 -0.00133 -0.00010 -0.00074 -0.00084 1.83877 R17 1.83581 -0.00012 -0.00007 0.00023 0.00017 1.83597 R18 2.51377 0.00036 0.00006 0.00103 0.00109 2.51485 R19 2.31634 0.00017 0.00007 0.00132 0.00139 2.31773 R20 2.73272 0.00025 0.00026 -0.00091 -0.00065 2.73206 R21 2.06394 0.00007 0.00006 -0.00034 -0.00028 2.06366 R22 2.06094 -0.00021 -0.00007 -0.00024 -0.00032 2.06063 R23 2.06089 0.00001 -0.00002 0.00036 0.00034 2.06123 R24 2.90476 0.00050 0.00118 -0.00614 -0.00495 2.89980 R25 2.07508 0.00017 -0.00024 0.00235 0.00210 2.07718 R26 2.67625 -0.00005 -0.00058 0.00115 0.00059 2.67685 R27 2.88967 -0.00025 0.00008 -0.00196 -0.00188 2.88780 R28 2.91926 -0.00030 -0.00078 0.00407 0.00327 2.92253 R29 2.07009 0.00029 -0.00010 0.00096 0.00086 2.07095 R30 2.69988 -0.00173 0.00022 -0.00165 -0.00142 2.69846 R31 2.63606 -0.00023 -0.00044 0.00066 0.00022 2.63627 R32 2.93480 0.00076 0.00041 -0.00086 -0.00047 2.93433 R33 2.07774 0.00016 0.00011 0.00046 0.00057 2.07830 R34 2.67392 -0.00015 0.00024 -0.00109 -0.00085 2.67307 R35 2.90318 -0.00055 -0.00042 -0.00056 -0.00098 2.90220 R36 2.07647 0.00039 0.00019 0.00159 0.00178 2.07826 R37 2.68682 -0.00055 0.00020 -0.00327 -0.00306 2.68376 R38 2.06773 0.00021 0.00015 -0.00003 0.00011 2.06785 R39 2.72556 -0.00050 -0.00052 0.00146 0.00094 2.72650 R40 1.85222 -0.00012 0.00008 0.00009 0.00017 1.85239 R41 1.83439 -0.00020 -0.00049 0.00258 0.00209 1.83648 R42 2.55237 -0.00072 0.00024 -0.00121 -0.00097 2.55140 R43 2.28282 0.00023 -0.00009 0.00089 0.00080 2.28362 R44 2.73749 0.00010 -0.00029 0.00112 0.00084 2.73833 R45 2.91485 -0.00055 -0.00043 -0.00096 -0.00139 2.91346 R46 2.08282 -0.00006 -0.00010 0.00076 0.00066 2.08348 R47 2.69538 0.00085 0.00053 -0.00313 -0.00260 2.69279 R48 2.89798 0.00122 0.00081 -0.00278 -0.00198 2.89601 R49 2.91258 0.00009 0.00047 -0.00181 -0.00134 2.91124 R50 2.05112 0.00070 -0.00001 0.00205 0.00205 2.05317 R51 2.73523 0.00045 0.00072 -0.00019 0.00053 2.73575 R52 2.65846 0.00034 0.00025 -0.00020 0.00005 2.65851 R53 2.95376 -0.00017 0.00011 -0.00012 -0.00001 2.95375 R54 2.08067 0.00006 0.00001 0.00024 0.00024 2.08092 R55 2.67958 0.00020 0.00035 -0.00060 -0.00025 2.67933 R56 2.89439 -0.00008 -0.00029 0.00115 0.00085 2.89524 R57 2.07425 0.00009 -0.00005 0.00053 0.00048 2.07473 R58 2.69760 -0.00034 0.00000 -0.00053 -0.00052 2.69708 R59 2.05674 0.00017 -0.00002 0.00035 0.00033 2.05708 R60 2.71582 -0.00111 -0.00022 0.00232 0.00211 2.71792 R61 1.84042 0.00002 0.00004 -0.00046 -0.00042 1.84001 R62 1.83418 -0.00012 -0.00003 -0.00006 -0.00009 1.83409 R63 2.56622 0.00021 0.00015 0.00184 0.00199 2.56821 R64 2.27853 -0.00011 0.00013 -0.00015 -0.00002 2.27851 R65 6.97464 -0.00026 0.00709 -0.01538 -0.00829 6.96635 R66 2.73494 0.00006 0.00030 -0.00137 -0.00107 2.73387 R67 2.06796 0.00007 -0.00008 0.00049 0.00041 2.06838 R68 2.06077 -0.00002 0.00008 -0.00009 -0.00001 2.06076 R69 2.06013 -0.00005 -0.00026 0.00082 0.00056 2.06069 R70 2.90744 0.00012 -0.00008 0.00156 0.00148 2.90892 R71 2.07993 0.00008 0.00007 0.00012 0.00019 2.08011 R72 2.69729 0.00012 -0.00012 -0.00006 -0.00017 2.69711 R73 2.89393 -0.00008 -0.00010 -0.00046 -0.00056 2.89337 R74 2.90039 -0.00011 0.00001 -0.00123 -0.00122 2.89917 R75 2.06997 0.00007 0.00005 0.00033 0.00037 2.07035 R76 2.66720 -0.00028 -0.00031 0.00150 0.00119 2.66838 R77 2.67436 -0.00028 0.00013 -0.00169 -0.00156 2.67280 R78 2.90200 0.00078 -0.00028 0.00260 0.00232 2.90432 R79 2.05889 0.00037 0.00037 -0.00171 -0.00134 2.05755 R80 2.69304 -0.00024 -0.00047 0.00402 0.00356 2.69660 R81 2.91119 -0.00154 -0.00038 -0.00131 -0.00169 2.90950 R82 2.07431 0.00022 0.00007 0.00052 0.00059 2.07490 R83 2.69032 0.00020 0.00003 -0.00183 -0.00180 2.68853 R84 2.07067 0.00017 0.00006 -0.00024 -0.00018 2.07049 R85 1.83504 -0.00012 -0.00003 -0.00012 -0.00015 1.83488 R86 1.83999 -0.00004 -0.00003 0.00010 0.00008 1.84007 R87 1.84536 0.00022 0.00025 -0.00084 -0.00060 1.84477 R88 2.52003 0.00011 0.00010 -0.00003 0.00007 2.52010 R89 2.29205 -0.00009 -0.00003 -0.00010 -0.00012 2.29193 R90 2.72729 0.00030 -0.00021 0.00085 0.00064 2.72794 R91 2.06485 -0.00004 0.00003 -0.00011 -0.00008 2.06477 R92 2.05847 -0.00002 0.00001 -0.00001 0.00001 2.05847 R93 2.06449 -0.00002 0.00002 -0.00009 -0.00008 2.06442 R94 2.06036 -0.00010 0.00001 -0.00046 -0.00045 2.05990 R95 2.06227 0.00007 0.00014 -0.00072 -0.00058 2.06169 R96 2.06402 -0.00003 -0.00004 0.00002 -0.00002 2.06400 A1 2.18271 -0.00052 0.00065 -0.00341 -0.00278 2.17993 A2 2.17755 0.00123 -0.00131 0.00628 0.00498 2.18253 A3 1.91375 -0.00067 0.00076 -0.00337 -0.00261 1.91114 A4 1.95239 -0.00030 -0.00062 0.00239 0.00176 1.95415 A5 1.94207 0.00023 0.00039 0.00241 0.00278 1.94485 A6 1.91264 -0.00116 -0.00115 -0.00585 -0.00700 1.90564 A7 1.89414 -0.00002 0.00012 0.00075 0.00088 1.89503 A8 1.97217 0.00031 0.00088 -0.00375 -0.00288 1.96929 A9 1.78387 0.00108 0.00052 0.00431 0.00485 1.78872 A10 1.92664 0.00006 0.00064 0.00109 0.00171 1.92834 A11 1.86808 0.00016 -0.00006 -0.00151 -0.00157 1.86651 A12 1.93497 0.00021 -0.00037 0.00063 0.00025 1.93522 A13 1.90261 -0.00001 -0.00113 0.00668 0.00555 1.90815 A14 1.88706 -0.00066 -0.00095 -0.00504 -0.00598 1.88108 A15 1.94461 0.00025 0.00189 -0.00159 0.00031 1.94491 A16 1.91511 0.00051 0.00068 -0.00032 0.00034 1.91546 A17 1.87739 0.00009 -0.00028 0.00377 0.00350 1.88089 A18 1.94104 -0.00049 -0.00060 -0.00008 -0.00067 1.94037 A19 1.90543 -0.00006 0.00026 -0.00055 -0.00028 1.90515 A20 1.87968 -0.00017 -0.00046 0.00011 -0.00035 1.87933 A21 1.94512 0.00013 0.00042 -0.00296 -0.00254 1.94257 A22 2.10521 0.00002 -0.00034 0.00141 0.00106 2.10627 A23 2.10254 -0.00001 -0.00020 -0.00009 -0.00028 2.10226 A24 2.07480 -0.00001 0.00053 -0.00124 -0.00071 2.07409 A25 2.07530 0.00018 -0.00011 0.00404 0.00389 2.07920 A26 2.23114 -0.00499 0.00096 -0.01102 -0.01005 2.22108 A27 1.85722 -0.00036 -0.00274 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-2.95320 D146 1.22154 0.00048 0.00258 -0.00537 -0.00279 1.21875 D147 -2.91949 0.00042 0.00200 -0.00170 0.00030 -2.91919 D148 1.28535 -0.00001 0.00154 -0.00138 0.00017 1.28552 D149 -0.82522 0.00017 0.00219 -0.00269 -0.00050 -0.82572 D150 0.31425 -0.00030 -0.00180 0.00204 0.00024 0.31449 D151 -1.80897 -0.00052 -0.00206 0.00355 0.00149 -1.80749 D152 2.40283 -0.00211 -0.00191 -0.00123 -0.00314 2.39969 D153 -2.23745 -0.00059 -0.00113 -0.01432 -0.01545 -2.25290 D154 -0.11987 -0.00100 -0.00183 -0.01276 -0.01459 -0.13446 D155 1.91750 -0.00047 -0.00209 -0.00933 -0.01142 1.90608 D156 0.27723 -0.00029 -0.00158 0.00507 0.00349 0.28072 D157 2.32318 -0.00042 -0.00155 0.00416 0.00261 2.32579 D158 -1.83666 -0.00027 -0.00126 0.00332 0.00207 -1.83459 D159 2.33453 0.00019 -0.00150 0.00738 0.00588 2.34042 D160 -1.90271 0.00006 -0.00146 0.00647 0.00500 -1.89770 D161 0.22064 0.00022 -0.00117 0.00563 0.00446 0.22511 D162 -1.85279 0.00007 -0.00176 0.00611 0.00435 -1.84844 D163 0.19316 -0.00006 -0.00172 0.00520 0.00347 0.19663 D164 2.31651 0.00010 -0.00143 0.00436 0.00293 2.31944 D165 0.86576 0.00005 -0.00043 -0.00721 -0.00764 0.85811 D166 3.02253 0.00006 0.00006 -0.00956 -0.00949 3.01304 D167 -1.19489 0.00008 0.00023 -0.01112 -0.01088 -1.20577 D168 -1.28388 -0.00121 0.00170 -0.00661 -0.00491 -1.28878 D169 0.73441 -0.00020 0.00073 -0.00174 -0.00101 0.73340 D170 2.86149 -0.00052 0.00139 -0.00555 -0.00416 2.85734 D171 2.97947 -0.00077 0.00205 -0.00826 -0.00622 2.97325 D172 -1.28543 0.00024 0.00107 -0.00340 -0.00232 -1.28776 D173 0.84165 -0.00008 0.00173 -0.00720 -0.00547 0.83618 D174 0.89405 -0.00057 0.00221 -0.00807 -0.00586 0.88819 D175 2.91233 0.00044 0.00123 -0.00320 -0.00196 2.91037 D176 -1.24376 0.00011 0.00190 -0.00701 -0.00511 -1.24888 D177 -1.29232 0.00013 -0.00056 -0.00262 -0.00317 -1.29549 D178 2.84680 -0.00023 -0.00028 -0.00430 -0.00458 2.84222 D179 0.78588 0.00001 -0.00034 -0.00264 -0.00298 0.78290 D180 -3.01183 -0.00085 0.00435 0.01779 0.02213 -2.98970 D181 -0.96372 -0.00059 0.00420 0.02053 0.02473 -0.93899 D182 1.21544 -0.00113 0.00378 0.01753 0.02132 1.23676 D183 0.73906 -0.00044 -0.00328 0.04266 0.03940 0.77846 D184 -2.41312 -0.00005 -0.00096 0.03584 0.03489 -2.37823 D185 2.03833 0.00202 -0.00184 0.03352 0.03165 2.06997 D186 1.25227 0.00021 0.00343 0.03596 0.03939 1.29166 D187 -2.98722 0.00007 0.00326 0.03529 0.03855 -2.94867 D188 -0.89250 0.00001 0.00255 0.03910 0.04165 -0.85085 D189 -3.02912 -0.00070 -0.00077 0.00602 0.00525 -3.02387 D190 1.10793 0.00053 0.00057 0.00082 0.00140 1.10932 D191 -0.97012 -0.00002 0.00036 0.00179 0.00216 -0.96796 D192 1.14640 -0.00089 -0.00103 0.00763 0.00660 1.15300 D193 -0.99974 0.00034 0.00031 0.00244 0.00275 -0.99699 D194 -3.07778 -0.00022 0.00010 0.00341 0.00351 -3.07427 D195 -0.99697 -0.00074 -0.00110 0.00381 0.00271 -0.99426 D196 3.14008 0.00048 0.00024 -0.00138 -0.00114 3.13894 D197 1.06204 -0.00007 0.00003 -0.00041 -0.00038 1.06166 D198 0.98181 -0.00030 -0.00024 0.00087 0.00063 0.98244 D199 -1.10659 -0.00036 -0.00025 0.00161 0.00136 -1.10523 D200 3.13833 -0.00010 -0.00092 0.00636 0.00545 -3.13941 D201 2.66761 -0.00033 -0.00361 -0.01045 -0.01405 2.65356 D202 -0.54208 0.00043 -0.00782 0.04085 0.03302 -0.50906 D203 -1.57062 -0.00030 -0.00412 -0.01098 -0.01509 -1.58571 D204 1.50287 0.00045 -0.00833 0.04031 0.03197 1.53485 D205 0.50127 -0.00033 -0.00341 -0.01485 -0.01825 0.48302 D206 -2.70842 0.00042 -0.00763 0.03645 0.02881 -2.67961 D207 2.98857 0.00000 0.00107 -0.00077 0.00030 2.98887 D208 0.93073 -0.00018 0.00122 -0.00255 -0.00134 0.92939 D209 -1.10832 0.00008 0.00162 -0.00212 -0.00051 -1.10883 D210 0.96222 0.00023 0.00102 0.00085 0.00186 0.96409 D211 -1.09561 0.00006 0.00116 -0.00093 0.00023 -1.09539 D212 -3.13466 0.00032 0.00156 -0.00051 0.00105 -3.13361 D213 -1.19382 0.00015 0.00114 0.00179 0.00294 -1.19089 D214 3.03152 -0.00002 0.00129 0.00001 0.00130 3.03282 D215 0.99248 0.00024 0.00169 0.00043 0.00212 0.99460 D216 -0.94774 -0.00012 -0.00045 -0.00172 -0.00217 -0.94991 D217 -3.04331 0.00000 -0.00031 -0.00262 -0.00293 -3.04624 D218 1.13029 -0.00009 -0.00069 -0.00221 -0.00290 1.12738 D219 -2.96423 -0.00020 0.00024 -0.00410 -0.00386 -2.96809 D220 -0.86105 0.00003 0.00015 -0.00031 -0.00016 -0.86122 D221 1.18452 0.00013 0.00061 -0.00190 -0.00129 1.18323 D222 -1.04182 -0.00023 -0.00041 -0.00118 -0.00159 -1.04341 D223 0.97692 -0.00019 0.00042 -0.00483 -0.00441 0.97250 D224 3.08191 0.00056 0.00140 -0.00260 -0.00120 3.08072 D225 1.01139 -0.00025 -0.00118 0.00107 -0.00011 1.01128 D226 3.03013 -0.00020 -0.00036 -0.00258 -0.00293 3.02719 D227 -1.14806 0.00054 0.00063 -0.00034 0.00028 -1.14778 D228 3.05579 -0.00007 -0.00101 -0.00040 -0.00141 3.05438 D229 -1.20866 -0.00002 -0.00019 -0.00405 -0.00423 -1.21289 D230 0.89633 0.00072 0.00080 -0.00181 -0.00102 0.89532 D231 -0.81383 -0.00014 0.00003 -0.00375 -0.00372 -0.81754 D232 1.33692 -0.00004 0.00056 -0.00448 -0.00392 1.33300 D233 -2.87527 0.00021 0.00087 -0.00483 -0.00396 -2.87923 D234 -0.98964 -0.00091 0.00019 -0.00864 -0.00845 -0.99810 D235 1.04772 -0.00028 -0.00021 -0.00257 -0.00278 1.04494 D236 3.11810 -0.00025 0.00009 -0.00278 -0.00269 3.11542 D237 -3.03416 -0.00064 -0.00092 -0.00522 -0.00614 -3.04029 D238 -0.99679 -0.00001 -0.00132 0.00085 -0.00046 -0.99725 D239 1.07359 0.00002 -0.00101 0.00064 -0.00037 1.07322 D240 1.17217 -0.00079 -0.00123 -0.00565 -0.00689 1.16528 D241 -3.07365 -0.00016 -0.00164 0.00043 -0.00121 -3.07486 D242 -1.00327 -0.00013 -0.00133 0.00021 -0.00112 -1.00439 D243 -1.55182 0.00009 -0.00368 0.02993 0.02625 -1.52557 D244 2.60074 0.00047 -0.00208 0.02676 0.02469 2.62543 D245 0.55057 0.00045 -0.00241 0.02942 0.02702 0.57759 D246 3.08355 0.00039 -0.00246 0.02555 0.02311 3.10666 D247 0.01240 -0.00039 0.00193 -0.02746 -0.02556 -0.01315 D248 1.06673 0.00002 0.00002 0.00185 0.00187 1.06859 D249 -3.13042 0.00001 0.00003 0.00170 0.00173 -3.12869 D250 -1.04099 0.00000 0.00001 0.00169 0.00170 -1.03929 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.339493 0.001800 NO RMS Displacement 0.075703 0.001200 NO Predicted change in Energy=-4.683850D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:20:39 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339480 -0.113889 2.393021 2 6 0 -4.311514 -0.502504 0.205451 3 6 0 -5.507565 0.306482 0.723055 4 6 0 -5.801320 -0.046366 2.188586 5 6 0 -4.531523 0.015345 2.990082 6 1 0 -6.374217 0.031763 0.101128 7 1 0 -6.509116 0.697816 2.576999 8 1 0 -4.594686 0.200263 4.055596 9 1 0 -4.540909 -1.565018 0.128107 10 8 0 -3.154337 -0.341553 1.060275 11 8 0 -3.871838 0.049243 -1.007350 12 8 0 -5.243573 1.694592 0.657585 13 1 0 -5.002129 1.893808 -0.263728 14 8 0 -6.324560 -1.371264 2.305738 15 1 0 -7.265659 -1.348533 2.065458 16 6 0 -2.017848 0.165337 3.041019 17 8 0 -1.738697 -0.266952 4.268309 18 8 0 -1.173612 0.827105 2.446367 19 6 0 -2.469836 -1.303163 4.962486 20 1 0 -3.116750 -0.842230 5.711883 21 1 0 -3.059487 -1.911048 4.275581 22 1 0 -1.714230 -1.912027 5.460577 23 6 0 -2.615452 0.093925 -2.954928 24 6 0 -1.274853 -1.334062 -1.462210 25 6 0 -2.124006 -2.542742 -1.920258 26 6 0 -3.550321 -2.114018 -2.359512 27 6 0 -3.810124 -0.602006 -2.289230 28 1 0 -2.495795 -0.281264 -3.981159 29 1 0 -2.223927 -3.177695 -1.027850 30 1 0 -3.599069 -2.344554 -3.433739 31 1 0 -4.727153 -0.378843 -2.842997 32 1 0 -1.561456 -1.138130 -0.422755 33 8 0 -1.429842 -0.129033 -2.212522 34 8 0 0.097001 -1.577098 -1.390558 35 8 0 -1.551220 -3.274656 -2.986610 36 1 0 -0.746035 -3.718331 -2.646463 37 8 0 -4.591297 -2.785858 -1.665310 38 1 0 -4.605810 -3.711969 -1.959493 39 6 0 -2.900391 1.590189 -3.078473 40 8 0 -2.043465 2.379564 -2.396236 41 8 0 -3.821904 1.999233 -3.744671 42 6 0 1.801169 -0.401290 -2.680847 43 6 0 2.628595 -1.119898 -0.513184 44 6 0 2.998168 -2.387697 -1.306551 45 6 0 1.895470 -2.810008 -2.330690 46 6 0 0.915038 -1.658583 -2.576242 47 1 0 2.691668 -0.670444 -3.272569 48 1 0 3.118370 -3.196928 -0.569476 49 1 0 2.420440 -3.020953 -3.271592 50 1 0 0.313488 -1.802575 -3.471990 51 1 0 1.825691 -1.344023 0.183645 52 8 0 2.195942 -0.030513 -1.362821 53 8 0 3.766394 -0.640670 0.161284 54 8 0 4.192716 -2.185251 -2.042994 55 1 0 4.837322 -1.809831 -1.417204 56 8 0 1.133748 -3.943940 -1.917203 57 1 0 1.681929 -4.738309 -2.019466 58 6 0 1.160420 0.783543 -3.411715 59 8 0 1.567020 2.033668 -3.066977 60 8 0 0.312245 0.625576 -4.254001 61 6 0 2.972793 2.327762 -2.893026 62 1 0 3.451519 2.372985 -3.876281 63 1 0 3.010257 3.315550 -2.432510 64 1 0 3.468063 1.592813 -2.257670 65 6 0 4.979145 0.344796 1.950741 66 6 0 4.048642 2.529186 1.568543 67 6 0 2.690882 1.915268 1.203461 68 6 0 2.523295 0.592582 1.967968 69 6 0 3.665080 -0.359796 1.568212 70 1 0 4.989753 0.466132 3.044730 71 1 0 2.687697 1.704154 0.135320 72 1 0 2.644041 0.787861 3.041685 73 1 0 3.580756 -1.301302 2.122210 74 1 0 4.278038 3.391518 0.932890 75 8 0 5.102907 1.621816 1.325480 76 8 0 3.943003 2.915263 2.925109 77 1 0 4.719119 3.450154 3.158206 78 8 0 1.607622 2.816118 1.429923 79 1 0 1.734346 3.203939 2.314047 80 8 0 1.248431 0.004090 1.738846 81 1 0 0.600862 0.356793 2.378563 82 6 0 6.191715 -0.521149 1.598459 83 8 0 7.280796 0.205250 1.344125 84 8 0 6.139520 -1.732779 1.584397 85 6 0 8.475339 -0.549322 1.048225 86 1 0 8.327386 -1.158572 0.153373 87 1 0 9.252498 0.195892 0.883155 88 1 0 8.730923 -1.199561 1.888047 89 6 0 -2.230411 3.800394 -2.610887 90 1 0 -1.448749 4.289443 -2.029463 91 1 0 -2.120081 4.034048 -3.670848 92 1 0 -3.220774 4.109837 -2.269754 93 19 0 -0.388346 1.425048 -0.128484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0773114 0.0390340 0.0343561 Leave Link 202 at Thu Oct 23 10:20:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9433.9843984976 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:20:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 792 806 807 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:20:42 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:20:42 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.003072 -0.006649 0.006253 Rot= 1.000000 0.000687 0.000173 0.000110 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83956780938 Leave Link 401 at Thu Oct 23 10:21:02 2014, MaxMem= 1048576000 cpu: 160.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05075742552 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05075742552 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-03 BMatP= 9.80D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.96D-04 MaxDP=1.70D-02 OVMax= 1.46D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-04 CP: 1.00D+00 E= -3496.06867149653 Delta-E= -0.017914071017 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06867149653 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 9.80D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.442D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.441D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=4.33D-03 DE=-1.79D-02 OVMax= 6.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 1.06D+00 E= -3496.06842372617 Delta-E= 0.000247770366 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06867149653 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 4.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-04 BMatP= 2.64D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.509D-01 0.689D+00 0.362D+00 Coeff-En: 0.000D+00 0.654D+00 0.346D+00 Coeff: -0.160D-01 0.665D+00 0.351D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=3.92D-03 DE= 2.48D-04 OVMax= 5.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.08D+00 4.29D-01 E= -3496.06898167230 Delta-E= -0.000557946127 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06898167230 IErMin= 4 ErrMin= 9.43D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 2.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.251D+00 0.182D+00 0.589D+00 Coeff: -0.218D-01 0.251D+00 0.182D+00 0.589D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=8.63D-04 DE=-5.58D-04 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.17D-06 CP: 1.00D+00 1.08D+00 4.52D-01 7.49D-01 E= -3496.06899144482 Delta-E= -0.000009772524 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06899144482 IErMin= 5 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-06 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.471D-01 0.574D-01 0.400D+00 0.501D+00 Coeff: -0.559D-02 0.471D-01 0.574D-01 0.400D+00 0.501D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=2.88D-04 DE=-9.77D-06 OVMax= 3.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.08D+00 4.61D-01 8.57D-01 6.21D-01 E= -3496.06899594534 Delta-E= -0.000004500524 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06899594534 IErMin= 6 ErrMin= 6.73D-06 ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 5.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-03-0.181D-02 0.914D-02 0.116D+00 0.205D+00 0.673D+00 Coeff: -0.518D-03-0.181D-02 0.914D-02 0.116D+00 0.205D+00 0.673D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=6.78D-05 DE=-4.50D-06 OVMax= 1.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.00D+00 1.08D+00 4.64D-01 8.67D-01 6.59D-01 CP: 7.24D-01 E= -3496.06899603058 Delta-E= -0.000000085240 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06899603058 IErMin= 7 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-03-0.746D-02-0.139D-02 0.239D-01 0.684D-01 0.431D+00 Coeff-Com: 0.485D+00 Coeff: 0.380D-03-0.746D-02-0.139D-02 0.239D-01 0.684D-01 0.431D+00 Coeff: 0.485D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=4.56D-05 DE=-8.52D-08 OVMax= 8.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.08D+00 4.64D-01 8.70D-01 6.61D-01 CP: 8.18D-01 5.65D-01 E= -3496.06899607688 Delta-E= -0.000000046297 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06899607688 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.422D-02-0.170D-02 0.240D-02 0.198D-01 0.189D+00 Coeff-Com: 0.289D+00 0.505D+00 Coeff: 0.271D-03-0.422D-02-0.170D-02 0.240D-02 0.198D-01 0.189D+00 Coeff: 0.289D+00 0.505D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=1.43D-05 DE=-4.63D-08 OVMax= 2.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.08D+00 4.64D-01 8.71D-01 6.65D-01 CP: 8.22D-01 6.37D-01 6.90D-01 E= -3496.06899608083 Delta-E= -0.000000003951 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06899608083 IErMin= 9 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-10 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-04-0.971D-03-0.660D-03-0.296D-02-0.142D-02 0.274D-01 Coeff-Com: 0.736D-01 0.282D+00 0.623D+00 Coeff: 0.799D-04-0.971D-03-0.660D-03-0.296D-02-0.142D-02 0.274D-01 Coeff: 0.736D-01 0.282D+00 0.623D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=2.38D-06 DE=-3.95D-09 OVMax= 4.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.08D+00 4.64D-01 8.71D-01 6.65D-01 CP: 8.28D-01 6.45D-01 7.70D-01 7.99D-01 E= -3496.06899608195 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06899608195 IErMin=10 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 5.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.240D-04-0.163D-03-0.195D-02-0.319D-02-0.751D-02 Coeff-Com: 0.596D-02 0.952D-01 0.346D+00 0.566D+00 Coeff: 0.120D-04-0.240D-04-0.163D-03-0.195D-02-0.319D-02-0.751D-02 Coeff: 0.596D-02 0.952D-01 0.346D+00 0.566D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.10D-06 DE=-1.12D-09 OVMax= 1.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.56D-09 CP: 1.00D+00 1.08D+00 4.64D-01 8.71D-01 6.65D-01 CP: 8.29D-01 6.50D-01 7.92D-01 8.45D-01 7.05D-01 E= -3496.06899608136 Delta-E= 0.000000000591 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06899608195 IErMin=11 ErrMin= 6.26D-08 ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-05 0.126D-03-0.317D-05-0.735D-03-0.167D-02-0.835D-02 Coeff-Com: -0.688D-02 0.154D-01 0.117D+00 0.339D+00 0.546D+00 Coeff: -0.416D-05 0.126D-03-0.317D-05-0.735D-03-0.167D-02-0.835D-02 Coeff: -0.688D-02 0.154D-01 0.117D+00 0.339D+00 0.546D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=4.82D-07 DE= 5.91D-10 OVMax= 8.66D-07 SCF Done: E(RB3LYP) = -3496.06899608 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470012476666D+03 PE=-2.704011473109D+04 EE= 1.064004885984D+04 Leave Link 502 at Thu Oct 23 10:26:44 2014, MaxMem= 1048576000 cpu: 2721.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:26:44 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:26:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:28:21 2014, MaxMem= 1048576000 cpu: 767.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.53082924D-01-1.05002005D-01 1.91070327D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147518 0.000521618 -0.002633021 2 6 0.001269770 0.000547676 -0.001891445 3 6 0.001040305 0.000024970 -0.002172945 4 6 -0.000380116 -0.000230272 0.000095152 5 6 -0.000832228 -0.000222079 0.001380165 6 1 -0.000383886 -0.000223611 0.000496369 7 1 0.000263987 0.000192088 -0.000107221 8 1 0.000329134 -0.000265092 0.000050485 9 1 -0.000743615 -0.000000745 0.000269118 10 8 0.000744916 0.000608796 0.002550326 11 8 -0.003790429 0.000903665 0.000815047 12 8 -0.000433780 0.000045971 -0.000085433 13 1 0.000148436 -0.001258442 0.001333723 14 8 0.000469884 0.000427077 -0.000188962 15 1 0.000212923 0.000057223 -0.000048984 16 6 -0.000610718 -0.001881692 0.002410662 17 8 0.000575994 0.001036015 -0.001753107 18 8 -0.002732480 0.000172409 0.001678321 19 6 -0.000748831 -0.000214631 0.000439193 20 1 -0.000317445 0.000216391 -0.000160928 21 1 -0.000018358 0.000181228 -0.000315092 22 1 0.000134336 0.000179891 -0.000208687 23 6 0.000270487 -0.000435869 -0.001155980 24 6 0.000075362 0.000750805 -0.001321801 25 6 -0.000108886 0.000633742 0.000479352 26 6 -0.000830193 0.001168084 -0.000004185 27 6 0.002169927 -0.001682028 0.000668793 28 1 0.000095468 0.000476508 0.000564426 29 1 -0.000051690 -0.000174470 -0.000001571 30 1 -0.000054864 0.000036289 0.000126752 31 1 -0.000231846 -0.000017854 0.000238540 32 1 0.000338767 0.000137019 -0.000466758 33 8 -0.000283009 -0.000651480 0.001438002 34 8 0.001088857 -0.002070170 -0.000305885 35 8 0.000563537 -0.000994895 0.000352713 36 1 0.000174584 0.000876949 -0.000419669 37 8 -0.000308581 -0.001958770 -0.000422449 38 1 0.000199646 0.000930218 0.000669228 39 6 0.001230949 0.000588245 -0.001534649 40 8 -0.000530607 -0.000020135 -0.000020507 41 8 0.000333710 0.000695056 0.000817697 42 6 -0.000201502 -0.000067478 0.000210567 43 6 -0.000049341 0.000395942 -0.000094154 44 6 -0.000181160 -0.000457254 -0.000209322 45 6 -0.000496184 -0.001038944 0.000515843 46 6 -0.000887161 0.000921660 -0.000174089 47 1 -0.000140139 -0.000310126 0.000225535 48 1 0.000045657 0.000029789 -0.000057796 49 1 0.000071843 0.000145092 0.000082426 50 1 -0.000118648 -0.000435540 0.000009089 51 1 0.000263097 0.000142397 -0.000184940 52 8 0.000901445 0.000385183 0.000858548 53 8 -0.001145554 0.000398915 0.000699049 54 8 0.000329786 0.000284732 -0.000072225 55 1 0.000269591 -0.000100413 0.000189774 56 8 -0.000666981 0.000333254 -0.000165814 57 1 0.000023668 0.000262940 -0.000099280 58 6 -0.000964845 -0.000735961 0.000212824 59 8 -0.001286505 0.000358017 0.000398062 60 8 0.001135380 0.000739972 -0.000686695 61 6 0.000400414 -0.000419861 -0.000973415 62 1 -0.000129278 0.000102108 0.000012356 63 1 0.000096358 -0.000101567 0.000292775 64 1 -0.000197309 0.000332690 0.000425391 65 6 -0.000016068 -0.000353700 0.001557241 66 6 0.000155252 -0.000137362 0.000082114 67 6 0.000382876 -0.000016611 0.000902201 68 6 -0.000626185 -0.000422265 -0.000457395 69 6 0.001440229 0.000377256 -0.000712040 70 1 -0.000376973 0.000138636 0.000196142 71 1 0.000190402 0.000012324 -0.000792454 72 1 -0.000030208 -0.000193513 0.000215304 73 1 -0.000031874 0.000075696 0.000495595 74 1 -0.000041313 -0.000030183 -0.000008164 75 8 0.000150443 0.000184325 -0.000627022 76 8 -0.000011386 0.000137827 0.000083167 77 1 -0.000009302 -0.000043096 -0.000024390 78 8 0.001223050 0.000331489 0.000172941 79 1 0.000119221 -0.000106990 -0.000145382 80 8 0.003209939 -0.001005001 -0.000868554 81 1 -0.000756394 0.000700007 -0.000204758 82 6 -0.001547515 -0.000238524 -0.004385012 83 8 0.000312463 -0.000085231 0.001273869 84 8 0.000908529 0.000130542 0.001568788 85 6 0.000207824 -0.000087490 0.000012084 86 1 -0.000113783 0.000024006 0.000012023 87 1 -0.000000374 -0.000018981 0.000046382 88 1 0.000056825 0.000007696 -0.000029409 89 6 -0.000513136 -0.000179096 0.000037030 90 1 0.000034175 -0.000041650 0.000056298 91 1 -0.000059013 -0.000037246 -0.000260249 92 1 0.000056150 0.000045362 0.000001014 93 19 0.000126580 0.000560526 -0.001266657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385012 RMS 0.000808627 Leave Link 716 at Thu Oct 23 10:28:21 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021002001 RMS 0.002501055 Search for a local minimum. Step number 47 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25011D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 47 46 DE= 1.67D-04 DEPred=-4.68D-04 R=-3.57D-01 Trust test=-3.57D-01 RLast= 3.43D-01 DXMaxT set to 1.41D+00 ITU= -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 ITU= 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 ITU= 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57142. Iteration 1 RMS(Cart)= 0.04362470 RMS(Int)= 0.00027508 Iteration 2 RMS(Cart)= 0.00086678 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000739 ITry= 1 IFail=0 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53121 -0.00115 0.00141 0.00000 0.00141 2.53262 R2 2.57885 0.00258 -0.00282 0.00000 -0.00282 2.57603 R3 2.83117 -0.00243 0.00149 0.00000 0.00149 2.83266 R4 2.89869 0.00006 -0.00139 0.00000 -0.00139 2.89730 R5 2.05931 0.00014 0.00013 0.00000 0.00013 2.05945 R6 2.73566 0.00311 0.00147 0.00000 0.00148 2.73714 R7 2.65143 0.00166 -0.00250 0.00000 -0.00250 2.64893 R8 2.90218 -0.00103 0.00126 0.00000 0.00126 2.90344 R9 2.08157 0.00008 -0.00004 0.00000 -0.00004 2.08153 R10 2.67303 -0.00131 -0.00213 0.00000 -0.00213 2.67089 R11 2.83999 -0.00368 -0.00094 0.00000 -0.00094 2.83905 R12 2.07495 -0.00008 -0.00018 0.00000 -0.00018 2.07478 R13 2.70096 -0.00071 0.00047 0.00000 0.00047 2.70143 R14 2.04711 -0.00001 -0.00064 0.00000 -0.00064 2.04647 R15 2.71960 0.00233 -0.00155 0.00000 -0.00155 2.71805 R16 1.83877 -0.00149 0.00048 0.00000 0.00048 1.83925 R17 1.83597 -0.00019 -0.00009 0.00000 -0.00009 1.83588 R18 2.51485 -0.00236 -0.00062 0.00000 -0.00062 2.51423 R19 2.31773 -0.00260 -0.00080 0.00000 -0.00080 2.31694 R20 2.73206 0.00011 0.00037 0.00000 0.00037 2.73244 R21 2.06366 0.00017 0.00016 0.00000 0.00016 2.06382 R22 2.06063 0.00011 0.00018 0.00000 0.00018 2.06081 R23 2.06123 -0.00010 -0.00020 0.00000 -0.00020 2.06103 R24 2.89980 0.00477 0.00283 0.00000 0.00283 2.90263 R25 2.07718 -0.00068 -0.00120 0.00000 -0.00120 2.07598 R26 2.67685 0.00206 -0.00034 0.00000 -0.00034 2.67650 R27 2.88780 0.00100 0.00107 0.00000 0.00107 2.88887 R28 2.92253 -0.00052 -0.00187 0.00000 -0.00187 2.92066 R29 2.07095 -0.00051 -0.00049 0.00000 -0.00049 2.07046 R30 2.69846 -0.00136 0.00081 0.00000 0.00081 2.69927 R31 2.63627 0.00308 -0.00012 0.00000 -0.00012 2.63615 R32 2.93433 0.00039 0.00027 0.00000 0.00027 2.93460 R33 2.07830 0.00010 -0.00032 0.00000 -0.00032 2.07798 R34 2.67307 0.00041 0.00048 0.00000 0.00048 2.67355 R35 2.90220 -0.00024 0.00056 0.00000 0.00056 2.90276 R36 2.07826 -0.00013 -0.00102 0.00000 -0.00102 2.07724 R37 2.68376 0.00069 0.00175 0.00000 0.00175 2.68551 R38 2.06785 0.00007 -0.00007 0.00000 -0.00007 2.06778 R39 2.72650 0.00232 -0.00054 0.00000 -0.00054 2.72596 R40 1.85239 -0.00040 -0.00010 0.00000 -0.00010 1.85229 R41 1.83648 -0.00109 -0.00119 0.00000 -0.00119 1.83528 R42 2.55140 -0.00088 0.00055 0.00000 0.00055 2.55195 R43 2.28362 -0.00047 -0.00045 0.00000 -0.00045 2.28316 R44 2.73833 -0.00012 -0.00048 0.00000 -0.00048 2.73785 R45 2.91346 0.00271 0.00079 0.00000 0.00079 2.91425 R46 2.08348 -0.00016 -0.00037 0.00000 -0.00037 2.08310 R47 2.69279 0.00307 0.00148 0.00000 0.00148 2.69427 R48 2.89601 0.00177 0.00113 0.00000 0.00113 2.89713 R49 2.91124 -0.00089 0.00077 0.00000 0.00077 2.91201 R50 2.05317 -0.00034 -0.00117 0.00000 -0.00117 2.05199 R51 2.73575 0.00164 -0.00030 0.00000 -0.00030 2.73545 R52 2.65851 0.00243 -0.00003 0.00000 -0.00003 2.65848 R53 2.95375 -0.00111 0.00001 0.00000 0.00001 2.95376 R54 2.08092 -0.00006 -0.00014 0.00000 -0.00014 2.08078 R55 2.67933 0.00048 0.00014 0.00000 0.00014 2.67948 R56 2.89524 -0.00049 -0.00049 0.00000 -0.00049 2.89476 R57 2.07473 -0.00006 -0.00027 0.00000 -0.00027 2.07446 R58 2.69708 -0.00021 0.00030 0.00000 0.00030 2.69738 R59 2.05708 0.00012 -0.00019 0.00000 -0.00019 2.05689 R60 2.71792 -0.00207 -0.00120 0.00000 -0.00120 2.71672 R61 1.84001 0.00026 0.00024 0.00000 0.00024 1.84025 R62 1.83409 -0.00019 0.00005 0.00000 0.00005 1.83414 R63 2.56821 -0.00003 -0.00114 0.00000 -0.00114 2.56707 R64 2.27851 -0.00042 0.00001 0.00000 0.00001 2.27852 R65 6.96635 -0.00108 0.00474 0.00000 0.00474 6.97109 R66 2.73387 0.00011 0.00061 0.00000 0.00061 2.73448 R67 2.06838 -0.00006 -0.00024 0.00000 -0.00024 2.06814 R68 2.06076 0.00004 0.00001 0.00000 0.00001 2.06076 R69 2.06069 -0.00007 -0.00032 0.00000 -0.00032 2.06037 R70 2.90892 -0.00018 -0.00085 0.00000 -0.00085 2.90807 R71 2.08011 0.00021 -0.00011 0.00000 -0.00011 2.08001 R72 2.69711 -0.00024 0.00010 0.00000 0.00010 2.69721 R73 2.89337 0.00035 0.00032 0.00000 0.00032 2.89369 R74 2.89917 -0.00037 0.00070 0.00000 0.00070 2.89987 R75 2.07035 -0.00003 -0.00021 0.00000 -0.00021 2.07013 R76 2.66838 -0.00095 -0.00068 0.00000 -0.00068 2.66770 R77 2.67280 0.00009 0.00089 0.00000 0.00089 2.67369 R78 2.90432 0.00089 -0.00132 0.00000 -0.00132 2.90299 R79 2.05755 0.00077 0.00077 0.00000 0.00077 2.05832 R80 2.69660 -0.00087 -0.00203 0.00000 -0.00203 2.69457 R81 2.90950 -0.00266 0.00097 0.00000 0.00097 2.91047 R82 2.07490 0.00017 -0.00034 0.00000 -0.00034 2.07456 R83 2.68853 -0.00190 0.00103 0.00000 0.00103 2.68955 R84 2.07049 0.00019 0.00010 0.00000 0.00010 2.07059 R85 1.83488 -0.00004 0.00009 0.00000 0.00009 1.83497 R86 1.84007 -0.00016 -0.00004 0.00000 -0.00004 1.84003 R87 1.84477 0.00062 0.00034 0.00000 0.00034 1.84511 R88 2.52010 0.00006 -0.00004 0.00000 -0.00004 2.52006 R89 2.29193 -0.00019 0.00007 0.00000 0.00007 2.29200 R90 2.72794 0.00015 -0.00037 0.00000 -0.00037 2.72757 R91 2.06477 -0.00001 0.00005 0.00000 0.00005 2.06481 R92 2.05847 -0.00002 0.00000 0.00000 0.00000 2.05847 R93 2.06442 -0.00002 0.00004 0.00000 0.00004 2.06446 R94 2.05990 0.00004 0.00026 0.00000 0.00026 2.06016 R95 2.06169 0.00024 0.00033 0.00000 0.00033 2.06202 R96 2.06400 -0.00003 0.00001 0.00000 0.00001 2.06401 A1 2.17993 0.00256 0.00159 0.00000 0.00159 2.18152 A2 2.18253 -0.00724 -0.00284 0.00000 -0.00285 2.17969 A3 1.91114 0.00466 0.00149 0.00000 0.00149 1.91263 A4 1.95415 -0.00140 -0.00100 0.00000 -0.00100 1.95315 A5 1.94485 -0.00096 -0.00159 0.00000 -0.00158 1.94327 A6 1.90564 -0.00504 0.00400 0.00000 0.00400 1.90964 A7 1.89503 0.00075 -0.00051 0.00000 -0.00051 1.89452 A8 1.96929 -0.00052 0.00165 0.00000 0.00165 1.97094 A9 1.78872 0.00795 -0.00277 0.00000 -0.00278 1.78594 A10 1.92834 0.00159 -0.00097 0.00000 -0.00097 1.92738 A11 1.86651 -0.00019 0.00090 0.00000 0.00090 1.86741 A12 1.93522 -0.00061 -0.00014 0.00000 -0.00014 1.93508 A13 1.90815 -0.00203 -0.00317 0.00000 -0.00317 1.90498 A14 1.88108 0.00064 0.00342 0.00000 0.00341 1.88450 A15 1.94491 0.00059 -0.00018 0.00000 -0.00018 1.94474 A16 1.91546 0.00068 -0.00020 0.00000 -0.00019 1.91526 A17 1.88089 0.00023 -0.00200 0.00000 -0.00200 1.87889 A18 1.94037 -0.00083 0.00038 0.00000 0.00038 1.94075 A19 1.90515 -0.00005 0.00016 0.00000 0.00016 1.90531 A20 1.87933 -0.00040 0.00020 0.00000 0.00020 1.87953 A21 1.94257 0.00039 0.00145 0.00000 0.00145 1.94403 A22 2.10627 -0.00054 -0.00060 0.00000 -0.00060 2.10567 A23 2.10226 -0.00010 0.00016 0.00000 0.00016 2.10242 A24 2.07409 0.00063 0.00040 0.00000 0.00040 2.07449 A25 2.07920 -0.00289 -0.00222 0.00000 -0.00221 2.07698 A26 2.22108 -0.01549 0.00574 0.00000 0.00574 2.22683 A27 1.86612 -0.00161 -0.00509 0.00000 -0.00509 1.86103 A28 1.88878 -0.00013 0.00027 0.00000 0.00027 1.88904 A29 2.12161 -0.00088 -0.00178 0.00000 -0.00178 2.11983 A30 2.09217 -0.00003 0.00022 0.00000 0.00022 2.09239 A31 2.06918 0.00088 0.00156 0.00000 0.00156 2.07074 A32 2.17675 -0.00242 -0.00363 0.00000 -0.00363 2.17311 A33 1.90346 -0.00005 0.00085 0.00000 0.00085 1.90430 A34 1.95040 -0.00052 -0.00147 0.00000 -0.00147 1.94894 A35 1.84316 -0.00022 -0.00069 0.00000 -0.00069 1.84247 A36 1.92543 0.00005 -0.00030 0.00000 -0.00030 1.92513 A37 1.90987 0.00044 0.00134 0.00000 0.00134 1.91121 A38 1.92951 0.00030 0.00032 0.00000 0.00032 1.92984 A39 1.91237 -0.00199 -0.00427 0.00000 -0.00427 1.90810 A40 1.93144 0.00510 -0.00071 0.00000 -0.00071 1.93073 A41 1.91130 -0.00074 0.00377 0.00000 0.00377 1.91507 A42 1.92248 -0.00322 0.00076 0.00000 0.00076 1.92324 A43 1.85357 0.00079 -0.00036 0.00000 -0.00036 1.85321 A44 1.93109 -0.00017 0.00079 0.00000 0.00079 1.93188 A45 1.85153 0.00404 -0.00077 0.00000 -0.00078 1.85075 A46 2.03120 -0.00171 -0.00044 0.00000 -0.00041 2.03078 A47 2.00313 -0.01123 0.00421 0.00000 0.00420 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D167 -1.20577 0.00012 0.00622 0.00000 0.00622 -1.19955 D168 -1.28878 -0.00813 0.00280 0.00000 0.00280 -1.28598 D169 0.73340 -0.00013 0.00058 0.00000 0.00058 0.73397 D170 2.85734 -0.00178 0.00238 0.00000 0.00238 2.85971 D171 2.97325 -0.00611 0.00355 0.00000 0.00355 2.97680 D172 -1.28776 0.00189 0.00133 0.00000 0.00133 -1.28643 D173 0.83618 0.00024 0.00312 0.00000 0.00312 0.83931 D174 0.88819 -0.00566 0.00335 0.00000 0.00335 0.89154 D175 2.91037 0.00234 0.00112 0.00000 0.00112 2.91149 D176 -1.24888 0.00069 0.00292 0.00000 0.00292 -1.24596 D177 -1.29549 0.00112 0.00181 0.00000 0.00181 -1.29367 D178 2.84222 -0.00078 0.00262 0.00000 0.00262 2.84484 D179 0.78290 -0.00044 0.00171 0.00000 0.00171 0.78460 D180 -2.98970 -0.00376 -0.01264 0.00000 -0.01264 -3.00234 D181 -0.93899 -0.00384 -0.01413 0.00000 -0.01413 -0.95313 D182 1.23676 -0.00339 -0.01218 0.00000 -0.01218 1.22458 D183 0.77846 -0.00108 -0.02251 0.00000 -0.02252 0.75594 D184 -2.37823 -0.00020 -0.01994 0.00000 -0.01994 -2.39817 D185 2.06997 0.00144 -0.01808 0.00000 -0.01808 2.05190 D186 1.29166 0.00003 -0.02251 0.00000 -0.02251 1.26915 D187 -2.94867 0.00017 -0.02203 0.00000 -0.02203 -2.97070 D188 -0.85085 -0.00043 -0.02380 0.00000 -0.02380 -0.87465 D189 -3.02387 -0.00085 -0.00300 0.00000 -0.00300 -3.02687 D190 1.10932 0.00055 -0.00080 0.00000 -0.00080 1.10853 D191 -0.96796 -0.00034 -0.00123 0.00000 -0.00123 -0.96919 D192 1.15300 -0.00122 -0.00377 0.00000 -0.00377 1.14923 D193 -0.99699 0.00017 -0.00157 0.00000 -0.00157 -0.99856 D194 -3.07427 -0.00071 -0.00201 0.00000 -0.00201 -3.07628 D195 -0.99426 -0.00062 -0.00155 0.00000 -0.00155 -0.99580 D196 3.13894 0.00078 0.00065 0.00000 0.00065 3.13959 D197 1.06166 -0.00011 0.00022 0.00000 0.00022 1.06188 D198 0.98244 -0.00014 -0.00036 0.00000 -0.00036 0.98208 D199 -1.10523 -0.00023 -0.00078 0.00000 -0.00078 -1.10600 D200 -3.13941 -0.00035 -0.00311 0.00000 -0.00311 3.14066 D201 2.65356 0.00087 0.00803 0.00000 0.00802 2.66159 D202 -0.50906 -0.00073 -0.01887 0.00000 -0.01887 -0.52793 D203 -1.58571 0.00069 0.00863 0.00000 0.00863 -1.57709 D204 1.53485 -0.00091 -0.01827 0.00000 -0.01827 1.51658 D205 0.48302 0.00074 0.01043 0.00000 0.01043 0.49345 D206 -2.67961 -0.00085 -0.01646 0.00000 -0.01646 -2.69607 D207 2.98887 0.00001 -0.00017 0.00000 -0.00017 2.98870 D208 0.92939 -0.00018 0.00076 0.00000 0.00076 0.93016 D209 -1.10883 0.00020 0.00029 0.00000 0.00029 -1.10854 D210 0.96409 0.00042 -0.00107 0.00000 -0.00107 0.96302 D211 -1.09539 0.00023 -0.00013 0.00000 -0.00013 -1.09552 D212 -3.13361 0.00060 -0.00060 0.00000 -0.00060 -3.13421 D213 -1.19089 0.00009 -0.00168 0.00000 -0.00168 -1.19257 D214 3.03282 -0.00010 -0.00074 0.00000 -0.00074 3.03208 D215 0.99460 0.00027 -0.00121 0.00000 -0.00121 0.99338 D216 -0.94991 -0.00002 0.00124 0.00000 0.00124 -0.94867 D217 -3.04624 0.00025 0.00167 0.00000 0.00167 -3.04456 D218 1.12738 0.00012 0.00166 0.00000 0.00166 1.12904 D219 -2.96809 -0.00023 0.00220 0.00000 0.00220 -2.96589 D220 -0.86122 -0.00002 0.00009 0.00000 0.00009 -0.86112 D221 1.18323 0.00021 0.00074 0.00000 0.00074 1.18397 D222 -1.04341 -0.00034 0.00091 0.00000 0.00091 -1.04250 D223 0.97250 -0.00024 0.00252 0.00000 0.00252 0.97503 D224 3.08072 0.00074 0.00068 0.00000 0.00068 3.08140 D225 1.01128 -0.00031 0.00006 0.00000 0.00006 1.01134 D226 3.02719 -0.00022 0.00168 0.00000 0.00168 3.02887 D227 -1.14778 0.00076 -0.00016 0.00000 -0.00016 -1.14794 D228 3.05438 0.00022 0.00080 0.00000 0.00080 3.05518 D229 -1.21289 0.00031 0.00242 0.00000 0.00242 -1.21048 D230 0.89532 0.00129 0.00058 0.00000 0.00058 0.89590 D231 -0.81754 -0.00028 0.00212 0.00000 0.00212 -0.81542 D232 1.33300 -0.00002 0.00224 0.00000 0.00224 1.33524 D233 -2.87923 0.00036 0.00226 0.00000 0.00226 -2.87697 D234 -0.99810 -0.00089 0.00483 0.00000 0.00483 -0.99327 D235 1.04494 -0.00065 0.00159 0.00000 0.00159 1.04653 D236 3.11542 -0.00102 0.00154 0.00000 0.00154 3.11695 D237 -3.04029 -0.00037 0.00351 0.00000 0.00351 -3.03679 D238 -0.99725 -0.00014 0.00026 0.00000 0.00026 -0.99699 D239 1.07322 -0.00051 0.00021 0.00000 0.00021 1.07343 D240 1.16528 -0.00056 0.00394 0.00000 0.00394 1.16922 D241 -3.07486 -0.00033 0.00069 0.00000 0.00069 -3.07417 D242 -1.00439 -0.00070 0.00064 0.00000 0.00064 -1.00375 D243 -1.52557 0.00014 -0.01500 0.00000 -0.01500 -1.54057 D244 2.62543 0.00071 -0.01411 0.00000 -0.01411 2.61132 D245 0.57759 0.00056 -0.01544 0.00000 -0.01544 0.56215 D246 3.10666 -0.00078 -0.01321 0.00000 -0.01321 3.09345 D247 -0.01315 0.00086 0.01460 0.00000 0.01461 0.00145 D248 1.06859 0.00000 -0.00107 0.00000 -0.00107 1.06753 D249 -3.12869 -0.00001 -0.00099 0.00000 -0.00099 -3.12968 D250 -1.03929 0.00001 -0.00097 0.00000 -0.00097 -1.04026 Item Value Threshold Converged? Maximum Force 0.021002 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.193659 0.001800 NO RMS Displacement 0.043413 0.001200 NO Predicted change in Energy=-2.066359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:28:21 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.357752 -0.110939 2.405711 2 6 0 -4.310305 -0.525497 0.216737 3 6 0 -5.522998 0.263078 0.724848 4 6 0 -5.819241 -0.093578 2.189658 5 6 0 -4.555672 -0.008984 2.997947 6 1 0 -6.382064 -0.029968 0.100802 7 1 0 -6.541216 0.640164 2.571515 8 1 0 -4.627795 0.171006 4.063393 9 1 0 -4.518820 -1.593024 0.148929 10 8 0 -3.159767 -0.334420 1.075632 11 8 0 -3.872549 0.023513 -0.996472 12 8 0 -5.284434 1.654392 0.654388 13 1 0 -4.989574 1.840769 -0.254244 14 8 0 -6.320627 -1.427264 2.305678 15 1 0 -7.261849 -1.420181 2.065114 16 6 0 -2.046863 0.197558 3.063996 17 8 0 -1.781381 -0.203733 4.304418 18 8 0 -1.201955 0.853784 2.465040 19 6 0 -2.519484 -1.227625 5.009827 20 1 0 -3.189331 -0.753283 5.730272 21 1 0 -3.086366 -1.859308 4.325077 22 1 0 -1.769917 -1.815009 5.541477 23 6 0 -2.640726 0.092829 -2.961446 24 6 0 -1.270642 -1.320457 -1.484893 25 6 0 -2.103697 -2.538637 -1.944000 26 6 0 -3.543467 -2.128433 -2.356752 27 6 0 -3.819995 -0.619298 -2.282096 28 1 0 -2.529804 -0.285028 -3.986998 29 1 0 -2.180767 -3.185671 -1.058240 30 1 0 -3.610224 -2.363022 -3.428578 31 1 0 -4.747248 -0.405657 -2.822360 32 1 0 -1.559150 -1.130964 -0.445045 33 8 0 -1.444845 -0.115358 -2.231682 34 8 0 0.104967 -1.540382 -1.411874 35 8 0 -1.533761 -3.248036 -3.027301 36 1 0 -0.718992 -3.685001 -2.701749 37 8 0 -4.560207 -2.817164 -1.641601 38 1 0 -4.567650 -3.742994 -1.934847 39 6 0 -2.943233 1.585974 -3.087957 40 8 0 -2.101070 2.387313 -2.400722 41 8 0 -3.872976 1.984257 -3.748781 42 6 0 1.819318 -0.377080 -2.696175 43 6 0 2.634000 -1.099912 -0.525977 44 6 0 2.997319 -2.371648 -1.316716 45 6 0 1.896882 -2.787313 -2.345998 46 6 0 0.925253 -1.629550 -2.595103 47 1 0 2.710478 -0.651075 -3.284301 48 1 0 3.107198 -3.179824 -0.576988 49 1 0 2.425701 -3.001567 -3.283821 50 1 0 0.324799 -1.769673 -3.492076 51 1 0 1.827624 -1.317236 0.168024 52 8 0 2.212205 -0.007171 -1.376493 53 8 0 3.771601 -0.628151 0.154032 54 8 0 4.197213 -2.179511 -2.047351 55 1 0 4.842463 -1.812594 -1.417000 56 8 0 1.124740 -3.916109 -1.937266 57 1 0 1.668321 -4.714214 -2.035158 58 6 0 1.185378 0.811709 -3.427809 59 8 0 1.607723 2.059174 -3.094942 60 8 0 0.329742 0.659815 -4.263649 61 6 0 3.015732 2.335542 -2.907814 62 1 0 3.512159 2.338122 -3.883157 63 1 0 3.061509 3.338129 -2.481275 64 1 0 3.486872 1.615883 -2.237837 65 6 0 4.993200 0.325810 1.950450 66 6 0 4.099451 2.525270 1.569733 67 6 0 2.731836 1.934925 1.201018 68 6 0 2.541129 0.614111 1.961927 69 6 0 3.669091 -0.355252 1.561792 70 1 0 5.002730 0.443693 3.044770 71 1 0 2.727553 1.725525 0.132130 72 1 0 2.660719 0.804463 3.036474 73 1 0 3.568310 -1.297503 2.111868 74 1 0 4.343095 3.384736 0.935695 75 8 0 5.139666 1.601967 1.328223 76 8 0 3.996714 2.911919 2.926850 77 1 0 4.780326 3.434987 3.161887 78 8 0 1.664461 2.852941 1.427194 79 1 0 1.797932 3.237897 2.311551 80 8 0 1.256553 0.047697 1.728078 81 1 0 0.616683 0.399852 2.376065 82 6 0 6.191051 -0.559995 1.596457 83 8 0 7.295629 0.147749 1.356910 84 8 0 6.122717 -1.770941 1.595532 85 6 0 8.480980 -0.626860 1.077209 86 1 0 8.334457 -1.234506 0.181002 87 1 0 9.272896 0.104728 0.921610 88 1 0 8.714963 -1.280579 1.920646 89 6 0 -2.318957 3.804862 -2.605972 90 1 0 -1.551229 4.307856 -2.017663 91 1 0 -2.210339 4.049079 -3.663907 92 1 0 -3.317243 4.089832 -2.266599 93 19 0 -0.371263 1.432217 -0.141453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768708 0.0387999 0.0340891 Leave Link 202 at Thu Oct 23 10:28:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9412.7187267545 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:28:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.91D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 791 806 807 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:28:24 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:28:24 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.001320 -0.002840 0.002746 Rot= 1.000000 0.000291 0.000072 0.000046 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.001750 0.003816 -0.003502 Rot= 1.000000 -0.000395 -0.000101 -0.000064 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.29D-01 Max alpha theta= 1.825 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 10:28:28 2014, MaxMem= 1048576000 cpu: 33.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06934555297 DIIS: error= 2.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06934555297 IErMin= 1 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 120.890 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=2.72D-04 OVMax= 2.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 E= -3496.06934652812 Delta-E= -0.000000975149 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06934652812 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D+00 0.559D+00 Coeff: 0.441D+00 0.559D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.88D-04 DE=-9.75D-07 OVMax= 1.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 7.50D-01 E= -3496.06934712875 Delta-E= -0.000000600632 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06934712875 IErMin= 3 ErrMin= 7.93D-06 ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01 0.327D+00 0.661D+00 Coeff: 0.113D-01 0.327D+00 0.661D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=6.69D-05 DE=-6.01D-07 OVMax= 8.00D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 8.41D-01 6.93D-01 E= -3496.06934730928 Delta-E= -0.000000180533 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06934730928 IErMin= 4 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-02 0.157D+00 0.353D+00 0.497D+00 Coeff: -0.726D-02 0.157D+00 0.353D+00 0.497D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=2.04D-05 DE=-1.81D-07 OVMax= 3.47D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.76D-08 CP: 1.00D+00 8.45D-01 7.11D-01 6.27D-01 E= -3496.06934731861 Delta-E= -0.000000009322 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06934731861 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-02 0.611D-01 0.148D+00 0.331D+00 0.466D+00 Coeff: -0.639D-02 0.611D-01 0.148D+00 0.331D+00 0.466D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=9.87D-06 DE=-9.32D-09 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 8.46D-01 7.10D-01 6.37D-01 5.18D-01 E= -3496.06934732024 Delta-E= -0.000000001630 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06934732024 IErMin= 6 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.208D-01 0.528D-01 0.145D+00 0.272D+00 0.512D+00 Coeff: -0.302D-02 0.208D-01 0.528D-01 0.145D+00 0.272D+00 0.512D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=2.24D-06 DE=-1.63D-09 OVMax= 2.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 8.46D-01 7.12D-01 6.47D-01 5.61D-01 CP: 6.64D-01 E= -3496.06934732049 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06934732049 IErMin= 7 ErrMin= 7.05D-08 ErrMax= 7.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-03 0.223D-02 0.644D-02 0.282D-01 0.715D-01 0.254D+00 Coeff-Com: 0.638D+00 Coeff: -0.638D-03 0.223D-02 0.644D-02 0.282D-01 0.715D-01 0.254D+00 Coeff: 0.638D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=4.94D-07 DE=-2.49D-10 OVMax= 8.35D-07 SCF Done: E(RB3LYP) = -3496.06934732 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470001445969D+03 PE=-2.699747444821D+04 EE= 1.061868492817D+04 Leave Link 502 at Thu Oct 23 10:31:56 2014, MaxMem= 1048576000 cpu: 1655.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:31:57 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:31:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:33:32 2014, MaxMem= 1048576000 cpu: 761.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.75946992D-02-1.71287556D-01 1.89259469D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319019 0.000926080 -0.001051970 2 6 0.001431824 -0.000492038 -0.000627594 3 6 0.000486720 -0.000675353 -0.001952031 4 6 -0.000127153 -0.000108064 -0.000197648 5 6 -0.000583117 -0.000000447 0.000437012 6 1 -0.000423355 -0.000317993 0.000194496 7 1 0.000099140 0.000105065 0.000107330 8 1 0.000163502 0.000011131 -0.000087134 9 1 -0.000777745 0.000057174 0.000080624 10 8 0.000385454 0.000453693 0.001400535 11 8 -0.002891257 0.002376688 0.000173370 12 8 0.000094253 0.000123532 -0.000115981 13 1 -0.000279361 -0.000791334 0.001236909 14 8 0.000371170 0.000743103 -0.000188522 15 1 0.000183146 0.000059194 -0.000108263 16 6 -0.000888299 -0.001803740 0.001102435 17 8 0.000436176 0.000480098 -0.001079670 18 8 -0.000869604 0.000114683 0.000761801 19 6 -0.000249257 -0.000254720 0.000387877 20 1 -0.000139751 0.000093572 -0.000025062 21 1 0.000132722 0.000040814 -0.000033806 22 1 0.000107975 0.000167951 -0.000042879 23 6 0.000066942 -0.000679251 -0.001129170 24 6 -0.000143017 0.001087089 -0.000953574 25 6 0.000239493 0.000574603 0.000104614 26 6 -0.000817938 0.000112646 -0.000078946 27 6 0.001498534 -0.001882426 0.001101418 28 1 0.000237100 0.000318853 0.000110344 29 1 0.000097577 -0.000105941 0.000099225 30 1 0.000021174 0.000223771 -0.000226209 31 1 -0.000180858 0.000019576 0.000006063 32 1 0.000077771 0.000184730 -0.000047732 33 8 0.000199075 -0.000735140 0.001148269 34 8 0.000941598 -0.001772283 -0.000147395 35 8 0.000381418 -0.000642554 0.000229778 36 1 0.000009435 0.000470628 -0.000033293 37 8 -0.000338326 -0.000427588 -0.000202087 38 1 0.000358154 0.000520981 0.000279922 39 6 0.000582797 0.000673147 0.000421780 40 8 -0.000075507 -0.000508519 -0.000227512 41 8 0.000199249 0.000258355 0.000002946 42 6 -0.000517858 0.000052122 0.000152877 43 6 0.000069120 0.000797411 0.000097800 44 6 -0.000217886 -0.000405127 -0.000073064 45 6 -0.000241358 -0.000714738 0.000461458 46 6 -0.000588798 0.001214563 -0.000115568 47 1 -0.000088122 -0.000197114 0.000146400 48 1 0.000115930 -0.000092684 -0.000097221 49 1 0.000042704 0.000086292 -0.000024390 50 1 -0.000086973 -0.000217723 -0.000081305 51 1 -0.000189971 -0.000097965 0.000151652 52 8 0.000626337 -0.000238410 0.000689450 53 8 -0.000932092 -0.000006787 0.000263378 54 8 0.000241792 0.000237229 0.000216416 55 1 0.000236464 -0.000093987 0.000004818 56 8 -0.000411892 0.000303252 -0.000187837 57 1 0.000016683 0.000203485 -0.000090468 58 6 -0.000758686 -0.000530444 -0.000056911 59 8 -0.001013026 0.000263199 0.000728271 60 8 0.000738098 0.000272445 -0.000449745 61 6 0.000254972 -0.000250866 -0.000658701 62 1 -0.000089470 0.000139828 -0.000058949 63 1 0.000041200 -0.000058142 0.000145352 64 1 -0.000072633 0.000209533 0.000200254 65 6 -0.000195194 -0.000231567 0.000414499 66 6 -0.000027233 0.000176540 0.000193751 67 6 0.000448872 -0.000058643 0.000553095 68 6 -0.000270766 -0.000440981 -0.000357661 69 6 0.001044246 0.000572008 -0.000338569 70 1 -0.000030345 0.000055282 0.000129461 71 1 0.000130675 0.000101650 -0.000576984 72 1 0.000118573 -0.000191356 0.000224927 73 1 -0.000061121 -0.000027670 0.000289105 74 1 0.000042855 0.000000546 -0.000031302 75 8 0.000034083 0.000143279 -0.000491709 76 8 0.000062708 -0.000011952 -0.000082115 77 1 -0.000048435 -0.000068079 -0.000029399 78 8 0.000742641 0.000207842 0.000031215 79 1 0.000049306 -0.000044746 -0.000089744 80 8 0.001805014 -0.000841722 -0.000495145 81 1 -0.000791524 0.000377816 -0.000354736 82 6 -0.000425385 -0.000221231 -0.000654227 83 8 -0.000076642 0.000118027 0.000260001 84 8 0.000280787 0.000135292 0.000182672 85 6 0.000334135 -0.000208925 -0.000058102 86 1 -0.000066300 0.000034839 0.000016536 87 1 -0.000043076 0.000023376 0.000025511 88 1 -0.000019387 0.000019724 -0.000003051 89 6 -0.000378622 0.000145982 0.000046580 90 1 0.000041659 -0.000151551 -0.000000500 91 1 -0.000043843 -0.000043338 -0.000163662 92 1 0.000034766 -0.000014998 -0.000001774 93 19 -0.000203854 0.000569418 -0.000832907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891257 RMS 0.000543008 Leave Link 716 at Thu Oct 23 10:33:32 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012176203 RMS 0.001249024 Search for a local minimum. Step number 48 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12490D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 47 46 48 ITU= 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 ITU= 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 ITU= -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00209 0.00292 0.00314 0.00332 Eigenvalues --- 0.00370 0.00419 0.00520 0.00547 0.00729 Eigenvalues --- 0.00881 0.00983 0.01062 0.01216 0.01271 Eigenvalues --- 0.01296 0.01404 0.01494 0.01500 0.01512 Eigenvalues --- 0.01522 0.01526 0.01550 0.01569 0.01612 Eigenvalues --- 0.01637 0.01707 0.01715 0.01726 0.01813 Eigenvalues --- 0.01942 0.01968 0.02115 0.02173 0.02232 Eigenvalues --- 0.02294 0.02526 0.02750 0.02939 0.03057 Eigenvalues --- 0.03122 0.03163 0.03495 0.03523 0.03631 Eigenvalues --- 0.03712 0.03771 0.03912 0.03974 0.04298 Eigenvalues --- 0.04352 0.04415 0.04459 0.04567 0.04750 Eigenvalues --- 0.04758 0.04795 0.04923 0.05000 0.05040 Eigenvalues --- 0.05108 0.05180 0.05203 0.05329 0.05387 Eigenvalues --- 0.05550 0.05593 0.05643 0.05684 0.05742 Eigenvalues --- 0.05915 0.06097 0.06185 0.06289 0.06434 Eigenvalues --- 0.06466 0.06559 0.06630 0.06697 0.06881 Eigenvalues --- 0.06957 0.07081 0.07197 0.07247 0.07346 Eigenvalues --- 0.07372 0.07405 0.07639 0.07785 0.07866 Eigenvalues --- 0.08160 0.08346 0.08576 0.08684 0.09007 Eigenvalues --- 0.09124 0.09585 0.10081 0.10182 0.10238 Eigenvalues --- 0.10307 0.10332 0.10360 0.10517 0.10767 Eigenvalues --- 0.10775 0.10820 0.10871 0.11454 0.11713 Eigenvalues --- 0.11867 0.12447 0.13323 0.13706 0.14178 Eigenvalues --- 0.14884 0.15143 0.15186 0.15527 0.15747 Eigenvalues --- 0.15828 0.15851 0.15918 0.15929 0.15959 Eigenvalues --- 0.15980 0.15994 0.15999 0.16001 0.16006 Eigenvalues --- 0.16011 0.16020 0.16023 0.16038 0.16048 Eigenvalues --- 0.16083 0.16137 0.16274 0.16448 0.16669 Eigenvalues --- 0.16858 0.17290 0.17612 0.17870 0.18295 Eigenvalues --- 0.18918 0.19328 0.19421 0.19664 0.19793 Eigenvalues --- 0.20152 0.20416 0.20867 0.21594 0.21821 Eigenvalues --- 0.22158 0.23177 0.23681 0.23812 0.23872 Eigenvalues --- 0.24338 0.24385 0.24717 0.24833 0.24887 Eigenvalues --- 0.24965 0.24992 0.25079 0.25165 0.25357 Eigenvalues --- 0.25690 0.25743 0.26136 0.26337 0.26472 Eigenvalues --- 0.26545 0.26682 0.26881 0.27382 0.28074 Eigenvalues --- 0.28132 0.28402 0.28756 0.28808 0.29531 Eigenvalues --- 0.30415 0.31024 0.31149 0.31287 0.31421 Eigenvalues --- 0.31477 0.31493 0.31551 0.31604 0.31635 Eigenvalues --- 0.31672 0.31720 0.31773 0.31778 0.31927 Eigenvalues --- 0.31961 0.32011 0.32075 0.32114 0.32149 Eigenvalues --- 0.32926 0.33135 0.33322 0.33570 0.33690 Eigenvalues --- 0.33968 0.34036 0.34152 0.34183 0.34221 Eigenvalues --- 0.34237 0.34267 0.34372 0.34380 0.34462 Eigenvalues --- 0.36349 0.37251 0.37974 0.38605 0.39612 Eigenvalues --- 0.40006 0.40428 0.40880 0.41169 0.41579 Eigenvalues --- 0.42013 0.42454 0.43195 0.43251 0.43522 Eigenvalues --- 0.43674 0.43781 0.44121 0.44335 0.44420 Eigenvalues --- 0.44678 0.45077 0.45308 0.45698 0.45800 Eigenvalues --- 0.45845 0.46109 0.46719 0.48574 0.50089 Eigenvalues --- 0.52190 0.52299 0.52926 0.54500 0.55600 Eigenvalues --- 0.56442 0.56878 0.57481 0.57657 0.57760 Eigenvalues --- 0.57874 0.58016 0.58224 0.65197 0.76391 Eigenvalues --- 0.92201 0.97407 0.98044 0.98961 1.01311 Eigenvalues --- 1.49308 1.70849 9.85802 RFO step: Lambda=-6.61182682D-04 EMin= 1.51576520D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.04000653 RMS(Int)= 0.00065841 Iteration 2 RMS(Cart)= 0.00081973 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 ITry= 1 IFail=0 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53262 -0.00032 0.00000 -0.00120 -0.00120 2.53142 R2 2.57603 0.00097 0.00000 0.00064 0.00064 2.57667 R3 2.83266 -0.00105 0.00000 -0.00141 -0.00141 2.83126 R4 2.89730 -0.00050 0.00000 -0.00124 -0.00124 2.89606 R5 2.05945 0.00009 0.00000 0.00077 0.00077 2.06022 R6 2.73714 0.00153 0.00000 -0.00165 -0.00165 2.73549 R7 2.64893 0.00067 0.00000 -0.00090 -0.00091 2.64803 R8 2.90344 -0.00085 0.00000 -0.00062 -0.00063 2.90281 R9 2.08153 0.00030 0.00000 0.00067 0.00067 2.08220 R10 2.67089 -0.00075 0.00000 0.00104 0.00104 2.67194 R11 2.83905 -0.00138 0.00000 0.00238 0.00237 2.84143 R12 2.07478 0.00004 0.00000 0.00045 0.00045 2.07523 R13 2.70143 -0.00096 0.00000 -0.00344 -0.00344 2.69799 R14 2.04647 -0.00009 0.00000 0.00062 0.00062 2.04709 R15 2.71805 0.00101 0.00000 0.00187 0.00187 2.71992 R16 1.83925 -0.00139 0.00000 -0.00224 -0.00224 1.83701 R17 1.83588 -0.00015 0.00000 -0.00014 -0.00014 1.83573 R18 2.51423 -0.00083 0.00000 -0.00116 -0.00116 2.51308 R19 2.31694 -0.00091 0.00000 0.00102 0.00102 2.31795 R20 2.73244 0.00019 0.00000 0.00034 0.00034 2.73278 R21 2.06382 0.00011 0.00000 0.00009 0.00009 2.06391 R22 2.06081 -0.00007 0.00000 -0.00036 -0.00036 2.06045 R23 2.06103 -0.00003 0.00000 0.00001 0.00001 2.06104 R24 2.90263 0.00220 0.00000 -0.00052 -0.00052 2.90211 R25 2.07598 -0.00019 0.00000 0.00035 0.00035 2.07633 R26 2.67650 0.00076 0.00000 0.00204 0.00204 2.67854 R27 2.88887 0.00028 0.00000 -0.00067 -0.00067 2.88819 R28 2.92066 -0.00043 0.00000 -0.00094 -0.00094 2.91973 R29 2.07046 -0.00003 0.00000 0.00048 0.00048 2.07095 R30 2.69927 -0.00156 0.00000 -0.00301 -0.00300 2.69626 R31 2.63615 0.00099 0.00000 -0.00091 -0.00091 2.63524 R32 2.93460 0.00057 0.00000 0.00065 0.00064 2.93524 R33 2.07798 0.00013 0.00000 0.00036 0.00035 2.07834 R34 2.67355 0.00010 0.00000 -0.00099 -0.00099 2.67257 R35 2.90276 -0.00041 0.00000 -0.00045 -0.00045 2.90231 R36 2.07724 0.00017 0.00000 0.00068 0.00068 2.07791 R37 2.68551 -0.00002 0.00000 -0.00151 -0.00151 2.68400 R38 2.06778 0.00015 0.00000 0.00025 0.00025 2.06803 R39 2.72596 0.00054 0.00000 -0.00256 -0.00256 2.72340 R40 1.85229 -0.00021 0.00000 -0.00039 -0.00039 1.85190 R41 1.83528 -0.00058 0.00000 0.00025 0.00025 1.83554 R42 2.55195 -0.00078 0.00000 -0.00259 -0.00259 2.54936 R43 2.28316 -0.00007 0.00000 0.00059 0.00059 2.28375 R44 2.73785 0.00001 0.00000 0.00092 0.00092 2.73877 R45 2.91425 0.00074 0.00000 -0.00295 -0.00295 2.91130 R46 2.08310 -0.00010 0.00000 0.00002 0.00002 2.08312 R47 2.69427 0.00164 0.00000 0.00046 0.00046 2.69474 R48 2.89713 0.00142 0.00000 0.00082 0.00082 2.89795 R49 2.91201 -0.00024 0.00000 0.00017 0.00017 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0.03174 2.08363 D186 1.26915 0.00013 0.00000 -0.01867 -0.01867 1.25048 D187 -2.97070 0.00011 0.00000 -0.01833 -0.01833 -2.98903 D188 -0.87465 -0.00018 0.00000 -0.01853 -0.01853 -0.89319 D189 -3.02687 -0.00079 0.00000 0.00042 0.00042 -3.02646 D190 1.10853 0.00055 0.00000 0.00173 0.00173 1.11026 D191 -0.96919 -0.00015 0.00000 0.00115 0.00115 -0.96804 D192 1.14923 -0.00106 0.00000 0.00069 0.00070 1.14992 D193 -0.99856 0.00028 0.00000 0.00201 0.00201 -0.99655 D194 -3.07628 -0.00042 0.00000 0.00143 0.00143 -3.07485 D195 -0.99580 -0.00072 0.00000 0.00275 0.00275 -0.99305 D196 3.13959 0.00062 0.00000 0.00407 0.00407 -3.13952 D197 1.06188 -0.00008 0.00000 0.00349 0.00349 1.06537 D198 0.98208 -0.00025 0.00000 0.00167 0.00168 0.98375 D199 -1.10600 -0.00031 0.00000 0.00097 0.00098 -1.10503 D200 3.14066 -0.00022 0.00000 0.00231 0.00231 -3.14021 D201 2.66159 0.00018 0.00000 0.03740 0.03740 2.69899 D202 -0.52793 -0.00008 0.00000 0.02565 0.02564 -0.50229 D203 -1.57709 0.00012 0.00000 0.03973 0.03974 -1.53735 D204 1.51658 -0.00013 0.00000 0.02799 0.02798 1.54456 D205 0.49345 0.00014 0.00000 0.03754 0.03755 0.53100 D206 -2.69607 -0.00011 0.00000 0.02580 0.02579 -2.67028 D207 2.98870 0.00001 0.00000 0.00184 0.00184 2.99054 D208 0.93016 -0.00018 0.00000 0.00035 0.00035 0.93050 D209 -1.10854 0.00013 0.00000 0.00115 0.00115 -1.10738 D210 0.96302 0.00032 0.00000 0.00230 0.00230 0.96532 D211 -1.09552 0.00013 0.00000 0.00080 0.00080 -1.09472 D212 -3.13421 0.00044 0.00000 0.00161 0.00161 -3.13260 D213 -1.19257 0.00013 0.00000 0.00339 0.00339 -1.18918 D214 3.03208 -0.00005 0.00000 0.00189 0.00189 3.03397 D215 0.99338 0.00025 0.00000 0.00270 0.00270 0.99609 D216 -0.94867 -0.00008 0.00000 -0.00436 -0.00435 -0.95302 D217 -3.04456 0.00011 0.00000 -0.00462 -0.00462 -3.04918 D218 1.12904 0.00000 0.00000 -0.00506 -0.00506 1.12398 D219 -2.96589 -0.00021 0.00000 -0.00338 -0.00338 -2.96927 D220 -0.86112 0.00001 0.00000 -0.00190 -0.00190 -0.86302 D221 1.18397 0.00016 0.00000 -0.00217 -0.00217 1.18180 D222 -1.04250 -0.00027 0.00000 0.00465 0.00466 -1.03784 D223 0.97503 -0.00020 0.00000 0.00538 0.00539 0.98041 D224 3.08140 0.00060 0.00000 0.00938 0.00938 3.09079 D225 1.01134 -0.00027 0.00000 0.00598 0.00598 1.01732 D226 3.02887 -0.00020 0.00000 0.00671 0.00671 3.03558 D227 -1.14794 0.00060 0.00000 0.01071 0.01071 -1.13724 D228 3.05518 0.00004 0.00000 0.00556 0.00557 3.06075 D229 -1.21048 0.00011 0.00000 0.00630 0.00630 -1.20418 D230 0.89590 0.00091 0.00000 0.01029 0.01029 0.90619 D231 -0.81542 -0.00019 0.00000 -0.00145 -0.00145 -0.81687 D232 1.33524 -0.00003 0.00000 -0.00057 -0.00057 1.33467 D233 -2.87697 0.00027 0.00000 -0.00073 -0.00073 -2.87770 D234 -0.99327 -0.00088 0.00000 -0.01105 -0.01104 -1.00431 D235 1.04653 -0.00042 0.00000 -0.00676 -0.00676 1.03977 D236 3.11695 -0.00054 0.00000 -0.00490 -0.00491 3.11205 D237 -3.03679 -0.00052 0.00000 -0.01248 -0.01247 -3.04925 D238 -0.99699 -0.00006 0.00000 -0.00819 -0.00819 -1.00517 D239 1.07343 -0.00019 0.00000 -0.00633 -0.00633 1.06710 D240 1.16922 -0.00071 0.00000 -0.01280 -0.01279 1.15643 D241 -3.07417 -0.00025 0.00000 -0.00851 -0.00851 -3.08268 D242 -1.00375 -0.00037 0.00000 -0.00665 -0.00665 -1.01040 D243 -1.54057 0.00011 0.00000 0.01489 0.01488 -1.52569 D244 2.61132 0.00058 0.00000 0.01756 0.01756 2.62888 D245 0.56215 0.00048 0.00000 0.01846 0.01846 0.58062 D246 3.09345 -0.00011 0.00000 -0.00403 -0.00403 3.08942 D247 0.00145 0.00014 0.00000 0.00804 0.00803 0.00949 D248 1.06753 0.00001 0.00000 0.00051 0.00051 1.06803 D249 -3.12968 0.00000 0.00000 0.00040 0.00040 -3.12928 D250 -1.04026 0.00001 0.00000 0.00055 0.00055 -1.03971 Item Value Threshold Converged? Maximum Force 0.012176 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.197883 0.001800 NO RMS Displacement 0.039933 0.001200 NO Predicted change in Energy=-3.596703D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:33:33 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.387555 -0.109274 2.402443 2 6 0 -4.328777 -0.519664 0.206723 3 6 0 -5.538132 0.283617 0.697486 4 6 0 -5.847251 -0.059435 2.162536 5 6 0 -4.588983 0.009947 2.982791 6 1 0 -6.396055 -0.003903 0.068694 7 1 0 -6.561436 0.685833 2.537345 8 1 0 -4.668133 0.188720 4.048277 9 1 0 -4.554765 -1.584289 0.142846 10 8 0 -3.183877 -0.340337 1.074174 11 8 0 -3.871524 0.014283 -1.005464 12 8 0 -5.282627 1.672491 0.627208 13 1 0 -5.029281 1.862020 -0.291964 14 8 0 -6.367379 -1.383928 2.278936 15 1 0 -7.304617 -1.365494 2.024141 16 6 0 -2.073824 0.171959 3.065565 17 8 0 -1.820624 -0.228495 4.308167 18 8 0 -1.211389 0.804468 2.464976 19 6 0 -2.598147 -1.210782 5.030556 20 1 0 -3.278063 -0.696686 5.713391 21 1 0 -3.157679 -1.858211 4.354832 22 1 0 -1.874632 -1.790897 5.604599 23 6 0 -2.630484 0.080195 -2.965151 24 6 0 -1.264567 -1.321402 -1.472309 25 6 0 -2.091968 -2.546104 -1.922530 26 6 0 -3.528602 -2.142706 -2.353785 27 6 0 -3.809805 -0.634227 -2.288926 28 1 0 -2.511452 -0.290775 -3.992506 29 1 0 -2.175696 -3.181462 -1.028725 30 1 0 -3.584406 -2.382068 -3.425550 31 1 0 -4.735854 -0.427571 -2.834216 32 1 0 -1.554216 -1.122930 -0.434185 33 8 0 -1.435812 -0.124878 -2.230445 34 8 0 0.109909 -1.545520 -1.399879 35 8 0 -1.507622 -3.269711 -2.987927 36 1 0 -0.688626 -3.687537 -2.648763 37 8 0 -4.550269 -2.830649 -1.646530 38 1 0 -4.481504 -3.776411 -1.856944 39 6 0 -2.933161 1.573763 -3.081528 40 8 0 -2.088374 2.367821 -2.391760 41 8 0 -3.861176 1.976322 -3.742758 42 6 0 1.801746 -0.373916 -2.694147 43 6 0 2.643564 -1.094850 -0.531639 44 6 0 3.005952 -2.366842 -1.322567 45 6 0 1.901480 -2.786092 -2.345316 46 6 0 0.922003 -1.634091 -2.587147 47 1 0 2.686693 -0.638308 -3.295907 48 1 0 3.122060 -3.175354 -0.583997 49 1 0 2.425668 -2.993941 -3.287337 50 1 0 0.315581 -1.780351 -3.479472 51 1 0 1.843787 -1.316584 0.169850 52 8 0 2.210411 -0.004055 -1.378985 53 8 0 3.787755 -0.622326 0.136648 54 8 0 4.203170 -2.172420 -2.057203 55 1 0 4.852578 -1.808202 -1.429501 56 8 0 1.136656 -3.919366 -1.936402 57 1 0 1.684097 -4.713966 -2.040260 58 6 0 1.142142 0.805617 -3.418948 59 8 0 1.532443 2.060230 -3.072968 60 8 0 0.293392 0.637896 -4.258663 61 6 0 2.937621 2.369859 -2.921058 62 1 0 3.409949 2.385845 -3.908384 63 1 0 2.970205 3.372414 -2.493584 64 1 0 3.441323 1.659579 -2.264312 65 6 0 5.029723 0.314563 1.930903 66 6 0 4.127131 2.515554 1.591160 67 6 0 2.758169 1.927303 1.225429 68 6 0 2.574621 0.593323 1.967028 69 6 0 3.703621 -0.364683 1.547858 70 1 0 5.051239 0.419349 3.026592 71 1 0 2.744554 1.735489 0.152872 72 1 0 2.696612 0.766287 3.044570 73 1 0 3.609888 -1.313616 2.088119 74 1 0 4.362944 3.386475 0.969794 75 8 0 5.167157 1.599159 1.323465 76 8 0 4.036995 2.877068 2.955682 77 1 0 4.822719 3.395839 3.192837 78 8 0 1.691384 2.840019 1.476284 79 1 0 1.832755 3.209475 2.366037 80 8 0 1.293521 0.021983 1.724968 81 1 0 0.645729 0.369032 2.368319 82 6 0 6.227814 -0.560468 1.551484 83 8 0 7.335618 0.155568 1.355711 84 8 0 6.160957 -1.770677 1.507807 85 6 0 8.525067 -0.607930 1.060006 86 1 0 8.389661 -1.177415 0.137485 87 1 0 9.318536 0.129476 0.945557 88 1 0 8.747131 -1.295998 1.878892 89 6 0 -2.303979 3.787587 -2.587304 90 1 0 -1.525941 4.283015 -2.006658 91 1 0 -2.207852 4.035637 -3.645538 92 1 0 -3.296960 4.073900 -2.233906 93 19 0 -0.386757 1.445765 -0.140542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0770886 0.0385954 0.0339341 Leave Link 202 at Thu Oct 23 10:33:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.9976194436 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:33:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.87D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 802 805 806 812 818 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:33:36 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:33:36 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000964 -0.005103 -0.001759 Rot= 1.000000 -0.000319 -0.000194 0.000007 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83891624878 Leave Link 401 at Thu Oct 23 10:33:56 2014, MaxMem= 1048576000 cpu: 159.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06092361320 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06092361320 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 4.73D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.917 Goal= None Shift= 0.000 GapD= 0.917 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.35D-04 MaxDP=1.56D-02 OVMax= 1.54D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 1.00D+00 E= -3496.06940783455 Delta-E= -0.008484221351 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06940783455 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 4.73D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.507D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=2.08D-03 DE=-8.48D-03 OVMax= 3.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 1.00D+00 1.07D+00 E= -3496.06939946604 Delta-E= 0.000008368512 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06940783455 IErMin= 3 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: -0.475D-01 0.639D+00 0.409D+00 Coeff-En: 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.201D-01 0.570D+00 0.450D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.76D-03 DE= 8.37D-06 OVMax= 2.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.92D-06 CP: 1.00D+00 1.09D+00 4.06D-01 E= -3496.06953280932 Delta-E= -0.000133343277 Rises=F Damp=F DIIS: error= 8.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06953280932 IErMin= 4 ErrMin= 8.79D-05 ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.210D+00 0.279D+00 0.530D+00 Coeff: -0.190D-01 0.210D+00 0.279D+00 0.530D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=7.55D-04 DE=-1.33D-04 OVMax= 1.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.00D+00 1.09D+00 5.16D-01 6.41D-01 E= -3496.06954816931 Delta-E= -0.000015359996 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06954816931 IErMin= 5 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.565D-01 0.134D+00 0.360D+00 0.455D+00 Coeff: -0.641D-02 0.565D-01 0.134D+00 0.360D+00 0.455D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.41D-04 DE=-1.54D-05 OVMax= 3.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.09D+00 5.23D-01 7.16D-01 5.84D-01 E= -3496.06955030259 Delta-E= -0.000002133274 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06955030259 IErMin= 6 ErrMin= 5.83D-06 ErrMax= 5.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-03-0.222D-02 0.263D-01 0.101D+00 0.218D+00 0.657D+00 Coeff: -0.436D-03-0.222D-02 0.263D-01 0.101D+00 0.218D+00 0.657D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=3.72D-05 DE=-2.13D-06 OVMax= 6.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 1.09D+00 5.28D-01 7.28D-01 6.28D-01 CP: 7.35D-01 E= -3496.06955038692 Delta-E= -0.000000084330 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06955038692 IErMin= 7 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.739D-02 0.801D-03 0.194D-01 0.748D-01 0.371D+00 Coeff-Com: 0.541D+00 Coeff: 0.412D-03-0.739D-02 0.801D-03 0.194D-01 0.748D-01 0.371D+00 Coeff: 0.541D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=1.14D-05 DE=-8.43D-08 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 5.28D-01 7.31D-01 6.42D-01 CP: 7.82D-01 6.30D-01 E= -3496.06955040278 Delta-E= -0.000000015867 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06955040278 IErMin= 8 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.402D-02-0.173D-02 0.250D-02 0.227D-01 0.151D+00 Coeff-Com: 0.295D+00 0.534D+00 Coeff: 0.265D-03-0.402D-02-0.173D-02 0.250D-02 0.227D-01 0.151D+00 Coeff: 0.295D+00 0.534D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.58D-08 MaxDP=8.64D-06 DE=-1.59D-08 OVMax= 1.17D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.09D+00 5.28D-01 7.32D-01 6.43D-01 CP: 7.97D-01 6.73D-01 7.36D-01 E= -3496.06955040356 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06955040356 IErMin= 9 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-04-0.129D-02-0.130D-02-0.196D-02 0.880D-03 0.319D-01 Coeff-Com: 0.957D-01 0.356D+00 0.520D+00 Coeff: 0.981D-04-0.129D-02-0.130D-02-0.196D-02 0.880D-03 0.319D-01 Coeff: 0.957D-01 0.356D+00 0.520D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=3.92D-06 DE=-7.75D-10 OVMax= 5.21D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.09D+00 5.28D-01 7.32D-01 6.43D-01 CP: 8.01D-01 6.87D-01 8.09D-01 6.68D-01 E= -3496.06955040384 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06955040384 IErMin=10 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 4.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.139D-03-0.451D-03-0.137D-02-0.262D-02-0.314D-02 Coeff-Com: 0.124D-01 0.123D+00 0.286D+00 0.586D+00 Coeff: 0.166D-04-0.139D-03-0.451D-03-0.137D-02-0.262D-02-0.314D-02 Coeff: 0.124D-01 0.123D+00 0.286D+00 0.586D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=8.17D-07 DE=-2.80D-10 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -3496.06955040 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0075 KE= 3.470005255467D+03 PE=-2.698811232268D+04 EE= 1.061403989737D+04 Leave Link 502 at Thu Oct 23 10:39:06 2014, MaxMem= 1048576000 cpu: 2474.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:39:07 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:39:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:40:42 2014, MaxMem= 1048576000 cpu: 755.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.65462827D-02-5.17771314D-02 1.95109977D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291184 -0.000023444 -0.002224115 2 6 0.001004668 -0.001867051 -0.001386919 3 6 0.001553254 0.000635681 -0.000368308 4 6 -0.000012967 -0.000057836 0.000249225 5 6 -0.001160127 0.000170687 0.000776171 6 1 -0.000110679 0.000015284 0.000379243 7 1 0.000158513 0.000118997 -0.000143232 8 1 -0.000137537 0.000159400 -0.000517205 9 1 -0.000152179 0.000054324 0.000029779 10 8 0.000163925 0.000621675 0.001308852 11 8 -0.002523999 0.003035666 -0.000813392 12 8 -0.000823032 0.000083938 -0.000427466 13 1 0.000521590 -0.000369078 0.000549126 14 8 -0.000078852 -0.000464154 0.000311178 15 1 0.000080347 -0.000041486 -0.000044467 16 6 0.000177592 -0.000721429 0.000555247 17 8 0.000560276 0.000177329 -0.000431234 18 8 -0.000478798 -0.000485600 0.000764768 19 6 -0.000093882 0.000210128 0.000309637 20 1 -0.000142189 -0.000169978 0.000163507 21 1 -0.000023708 0.000028219 -0.000292045 22 1 0.000132429 0.000308053 -0.000159647 23 6 0.000584825 -0.000309003 0.000032618 24 6 -0.000109445 0.000304163 -0.000451705 25 6 -0.000510332 0.000787934 -0.000150040 26 6 0.000040701 -0.000160052 -0.000354808 27 6 0.000520604 -0.002567971 0.001767042 28 1 -0.000121448 0.000102914 0.000513960 29 1 0.000055511 0.000012071 0.000381260 30 1 0.000201182 0.000023810 -0.000346405 31 1 -0.000067374 0.000165847 -0.000085396 32 1 0.000186200 0.000180724 -0.000155528 33 8 -0.000631587 -0.001008331 0.001242506 34 8 0.000787623 -0.002171641 0.000788342 35 8 -0.000925643 -0.000099328 0.000109586 36 1 0.000445977 -0.000252125 -0.000279967 37 8 -0.000092309 -0.000206688 0.000459223 38 1 -0.000204603 0.000509879 -0.000321283 39 6 -0.000090969 -0.000361742 -0.001264796 40 8 -0.000248094 0.000887673 0.000186228 41 8 0.000414289 0.000633037 0.000657017 42 6 0.000544951 -0.000425160 -0.000301123 43 6 -0.000126344 -0.000639764 0.000067717 44 6 0.000179195 -0.000357751 -0.000228026 45 6 0.000234499 0.000126826 -0.000157800 46 6 -0.000700429 0.001554766 -0.000227005 47 1 0.000133014 -0.000026440 0.000106579 48 1 -0.000082097 0.000145712 0.000121776 49 1 -0.000040733 -0.000075199 0.000036811 50 1 0.000222807 -0.000065159 0.000035733 51 1 0.000461761 0.000352975 -0.000409655 52 8 0.000575385 0.000376618 0.000449762 53 8 -0.000797245 0.000766124 0.000255999 54 8 -0.000109086 -0.000002442 -0.000531425 55 1 -0.000115876 -0.000088837 0.000229645 56 8 0.000180080 0.000061407 0.000309927 57 1 -0.000191950 -0.000036463 -0.000047879 58 6 -0.000756045 -0.001096800 -0.000020623 59 8 -0.001027330 0.000663487 0.000630977 60 8 0.001389571 0.000711657 -0.000728421 61 6 0.000447274 -0.000333522 -0.000434085 62 1 -0.000166747 0.000089167 0.000069003 63 1 0.000125953 -0.000024411 0.000250902 64 1 -0.000109468 0.000274382 0.000170784 65 6 -0.000320758 -0.000180679 -0.000064341 66 6 0.000147507 -0.000121072 0.000060614 67 6 -0.000294015 -0.000242785 0.000599280 68 6 -0.000326695 0.000401818 -0.000173002 69 6 0.000498143 -0.000286288 -0.000644999 70 1 -0.000040157 -0.000059913 0.000003736 71 1 0.000074815 -0.000021428 -0.000395264 72 1 -0.000057691 -0.000018884 0.000049311 73 1 0.000102989 0.000046477 0.000351061 74 1 -0.000068860 0.000007542 -0.000009036 75 8 -0.000010118 0.000097533 -0.000388245 76 8 0.000005628 0.000122024 0.000072606 77 1 0.000015795 0.000014531 0.000005853 78 8 0.000532657 0.000014760 -0.000203265 79 1 -0.000009283 -0.000038882 -0.000127841 80 8 0.000071621 0.000367287 0.000179400 81 1 -0.000254684 0.000254245 -0.000340606 82 6 -0.000221542 -0.000196831 0.000833792 83 8 0.000184884 0.000026491 -0.000267218 84 8 0.000146951 0.000011773 -0.000389440 85 6 -0.000049086 0.000028895 -0.000001513 86 1 0.000008218 0.000002683 -0.000002677 87 1 0.000014966 -0.000026326 0.000000078 88 1 0.000014416 -0.000005159 0.000003859 89 6 -0.000215671 -0.000344928 -0.000233005 90 1 0.000015650 0.000197991 0.000072512 91 1 -0.000048382 0.000072272 -0.000089924 92 1 0.000070407 0.000070292 0.000065637 93 19 0.000600216 -0.000035110 0.000066508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035666 RMS 0.000557201 Leave Link 716 at Thu Oct 23 10:40:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005718283 RMS 0.000583380 Search for a local minimum. Step number 49 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58338D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 47 46 48 49 DE= -2.03D-04 DEPred=-3.60D-04 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.3675D+00 8.9064D-01 Trust test= 5.65D-01 RLast= 2.97D-01 DXMaxT set to 1.41D+00 ITU= 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 ITU= 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 ITU= 0 -1 0 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00216 0.00292 0.00328 0.00339 Eigenvalues --- 0.00366 0.00438 0.00523 0.00549 0.00726 Eigenvalues --- 0.00851 0.01007 0.01056 0.01210 0.01267 Eigenvalues --- 0.01302 0.01405 0.01495 0.01500 0.01511 Eigenvalues --- 0.01524 0.01526 0.01550 0.01569 0.01612 Eigenvalues --- 0.01639 0.01709 0.01717 0.01738 0.01808 Eigenvalues --- 0.01930 0.01986 0.02130 0.02168 0.02230 Eigenvalues --- 0.02261 0.02648 0.02754 0.02924 0.03050 Eigenvalues --- 0.03118 0.03146 0.03482 0.03526 0.03631 Eigenvalues --- 0.03676 0.03761 0.03902 0.04000 0.04307 Eigenvalues --- 0.04363 0.04416 0.04460 0.04555 0.04736 Eigenvalues --- 0.04750 0.04777 0.04939 0.04995 0.05044 Eigenvalues --- 0.05080 0.05184 0.05204 0.05313 0.05421 Eigenvalues --- 0.05522 0.05634 0.05648 0.05691 0.05753 Eigenvalues --- 0.05924 0.06076 0.06190 0.06290 0.06430 Eigenvalues --- 0.06458 0.06558 0.06641 0.06658 0.06912 Eigenvalues --- 0.06959 0.07078 0.07166 0.07291 0.07331 Eigenvalues --- 0.07384 0.07432 0.07608 0.07810 0.07938 Eigenvalues --- 0.08167 0.08257 0.08558 0.08699 0.09027 Eigenvalues --- 0.09123 0.09558 0.10082 0.10136 0.10205 Eigenvalues --- 0.10300 0.10339 0.10366 0.10380 0.10781 Eigenvalues --- 0.10782 0.10818 0.10863 0.11462 0.11676 Eigenvalues --- 0.11912 0.12324 0.13447 0.13640 0.14143 Eigenvalues --- 0.15114 0.15192 0.15258 0.15517 0.15745 Eigenvalues --- 0.15847 0.15872 0.15919 0.15927 0.15956 Eigenvalues --- 0.15968 0.15998 0.15999 0.16004 0.16007 Eigenvalues --- 0.16016 0.16021 0.16032 0.16034 0.16063 Eigenvalues --- 0.16117 0.16145 0.16291 0.16429 0.16669 Eigenvalues --- 0.16866 0.17359 0.17676 0.17829 0.18281 Eigenvalues --- 0.18887 0.19372 0.19428 0.19642 0.19798 Eigenvalues --- 0.20110 0.20703 0.20832 0.21581 0.21980 Eigenvalues --- 0.22152 0.23179 0.23690 0.23854 0.24035 Eigenvalues --- 0.24335 0.24428 0.24711 0.24831 0.24878 Eigenvalues --- 0.24959 0.24995 0.25087 0.25142 0.25413 Eigenvalues --- 0.25658 0.26017 0.26114 0.26333 0.26462 Eigenvalues --- 0.26571 0.26683 0.26977 0.27412 0.28104 Eigenvalues --- 0.28256 0.28527 0.28816 0.29312 0.29645 Eigenvalues --- 0.30442 0.31031 0.31144 0.31284 0.31466 Eigenvalues --- 0.31470 0.31506 0.31552 0.31606 0.31619 Eigenvalues --- 0.31673 0.31719 0.31744 0.31784 0.31926 Eigenvalues --- 0.31988 0.32005 0.32076 0.32114 0.32185 Eigenvalues --- 0.32996 0.33291 0.33318 0.33575 0.33958 Eigenvalues --- 0.33975 0.34029 0.34150 0.34185 0.34221 Eigenvalues --- 0.34238 0.34334 0.34370 0.34383 0.34464 Eigenvalues --- 0.35976 0.37427 0.37828 0.38661 0.39611 Eigenvalues --- 0.40081 0.40401 0.40873 0.41187 0.41640 Eigenvalues --- 0.42333 0.42578 0.43197 0.43337 0.43509 Eigenvalues --- 0.43754 0.43827 0.44241 0.44319 0.44453 Eigenvalues --- 0.44689 0.45099 0.45366 0.45714 0.45851 Eigenvalues --- 0.45940 0.46182 0.46666 0.48566 0.51215 Eigenvalues --- 0.52033 0.52798 0.53760 0.54432 0.55668 Eigenvalues --- 0.56538 0.56879 0.57316 0.57639 0.57770 Eigenvalues --- 0.57879 0.58016 0.58224 0.64838 0.75513 Eigenvalues --- 0.93181 0.97429 0.98145 0.99026 1.01303 Eigenvalues --- 1.45183 1.78570 8.99950 RFO step: Lambda=-3.77706232D-04 EMin= 1.88349727D-03 Quartic linear search produced a step of -0.27879. Iteration 1 RMS(Cart)= 0.03638489 RMS(Int)= 0.00028644 Iteration 2 RMS(Cart)= 0.00071391 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000474 ITry= 1 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53142 0.00084 0.00034 0.00097 0.00131 2.53273 R2 2.57667 -0.00046 -0.00018 -0.00031 -0.00049 2.57619 R3 2.83126 0.00040 0.00039 0.00072 0.00111 2.83237 R4 2.89606 -0.00040 0.00034 -0.00324 -0.00290 2.89316 R5 2.06022 -0.00002 -0.00021 0.00009 -0.00013 2.06009 R6 2.73549 0.00066 0.00046 -0.00061 -0.00015 2.73533 R7 2.64803 -0.00033 0.00025 -0.00137 -0.00111 2.64692 R8 2.90281 -0.00006 0.00017 -0.00119 -0.00102 2.90180 R9 2.08220 -0.00013 -0.00019 -0.00009 -0.00028 2.08192 R10 2.67194 -0.00035 -0.00029 -0.00020 -0.00049 2.67145 R11 2.84143 -0.00105 -0.00066 -0.00072 -0.00137 2.84005 R12 2.07523 -0.00007 -0.00013 -0.00034 -0.00046 2.07477 R13 2.69799 0.00050 0.00096 -0.00007 0.00089 2.69887 R14 2.04709 -0.00047 -0.00017 -0.00059 -0.00076 2.04633 R15 2.71992 -0.00060 -0.00052 0.00141 0.00089 2.72081 R16 1.83701 -0.00046 0.00063 -0.00221 -0.00159 1.83542 R17 1.83573 -0.00007 0.00004 0.00012 0.00016 1.83590 R18 2.51308 -0.00046 0.00032 -0.00236 -0.00203 2.51104 R19 2.31795 -0.00096 -0.00028 -0.00037 -0.00066 2.31730 R20 2.73278 -0.00017 -0.00010 -0.00027 -0.00037 2.73241 R21 2.06391 0.00011 -0.00003 0.00046 0.00043 2.06434 R22 2.06045 0.00018 0.00010 0.00015 0.00025 2.06070 R23 2.06104 -0.00016 0.00000 -0.00031 -0.00032 2.06073 R24 2.90211 0.00070 0.00014 0.00251 0.00265 2.90477 R25 2.07633 -0.00053 -0.00010 -0.00165 -0.00175 2.07458 R26 2.67854 0.00047 -0.00057 0.00055 -0.00001 2.67853 R27 2.88819 0.00119 0.00019 0.00294 0.00313 2.89133 R28 2.91973 0.00064 0.00026 0.00059 0.00085 2.92058 R29 2.07095 -0.00016 -0.00013 -0.00080 -0.00093 2.07001 R30 2.69626 -0.00080 0.00084 -0.00222 -0.00139 2.69488 R31 2.63524 0.00177 0.00025 0.00036 0.00062 2.63586 R32 2.93524 -0.00015 -0.00018 -0.00096 -0.00115 2.93409 R33 2.07834 0.00030 -0.00010 0.00075 0.00065 2.07898 R34 2.67257 0.00011 0.00027 0.00006 0.00033 2.67290 R35 2.90231 -0.00076 0.00013 -0.00498 -0.00486 2.89745 R36 2.07791 0.00032 -0.00019 0.00146 0.00127 2.07918 R37 2.68400 0.00013 0.00042 -0.00100 -0.00058 2.68342 R38 2.06803 0.00013 -0.00007 0.00019 0.00012 2.06815 R39 2.72340 0.00139 0.00071 -0.00089 -0.00018 2.72322 R40 1.85190 0.00038 0.00011 0.00074 0.00085 1.85275 R41 1.83554 -0.00044 -0.00007 -0.00032 -0.00039 1.83514 R42 2.54936 0.00025 0.00072 -0.00076 -0.00003 2.54933 R43 2.28375 -0.00047 -0.00016 -0.00018 -0.00034 2.28341 R44 2.73877 0.00005 -0.00026 0.00137 0.00111 2.73989 R45 2.91130 0.00145 0.00082 0.00138 0.00220 2.91351 R46 2.08312 0.00005 0.00000 -0.00034 -0.00034 2.08278 R47 2.69474 -0.00061 -0.00013 0.00053 0.00040 2.69513 R48 2.89795 -0.00001 -0.00023 0.00171 0.00148 2.89943 R49 2.91218 0.00051 -0.00005 0.00037 0.00032 2.91250 R50 2.05355 -0.00068 -0.00043 -0.00166 -0.00209 2.05145 R51 2.73550 -0.00125 -0.00001 0.00003 0.00002 2.73552 R52 2.65845 -0.00046 0.00001 -0.00085 -0.00084 2.65760 R53 2.95284 -0.00007 0.00026 -0.00008 0.00017 2.95301 R54 2.08098 -0.00004 -0.00006 -0.00023 -0.00029 2.08070 R55 2.67970 -0.00004 -0.00006 0.00041 0.00035 2.68005 R56 2.89379 -0.00001 0.00027 0.00065 0.00092 2.89471 R57 2.07472 -0.00004 -0.00007 -0.00038 -0.00046 2.07427 R58 2.69674 0.00006 0.00018 -0.00012 0.00006 2.69680 R59 2.05745 -0.00014 -0.00016 -0.00030 -0.00045 2.05699 R60 2.71554 -0.00081 0.00033 -0.00029 0.00004 2.71558 R61 1.84032 0.00004 -0.00002 0.00050 0.00048 1.84080 R62 1.83398 -0.00007 0.00005 0.00005 0.00009 1.83407 R63 2.56759 0.00059 -0.00014 0.00087 0.00073 2.56832 R64 2.27838 -0.00057 0.00004 -0.00065 -0.00061 2.27777 R65 6.94208 -0.00020 0.00809 -0.02290 -0.01481 6.92727 R66 2.73421 0.00029 0.00008 0.00059 0.00066 2.73488 R67 2.06851 -0.00013 -0.00010 -0.00033 -0.00043 2.06808 R68 2.06050 0.00008 0.00007 0.00022 0.00030 2.06080 R69 2.06104 -0.00013 -0.00019 -0.00050 -0.00069 2.06035 R70 2.90714 -0.00034 0.00026 -0.00175 -0.00149 2.90564 R71 2.08040 0.00000 -0.00011 0.00005 -0.00006 2.08034 R72 2.69778 -0.00004 -0.00016 0.00066 0.00050 2.69829 R73 2.89385 0.00011 -0.00004 0.00055 0.00051 2.89436 R74 2.89927 0.00002 0.00017 -0.00106 -0.00089 2.89838 R75 2.07027 0.00000 -0.00004 -0.00017 -0.00021 2.07006 R76 2.66786 -0.00037 -0.00004 0.00039 0.00034 2.66820 R77 2.67297 0.00011 0.00020 -0.00057 -0.00037 2.67260 R78 2.90500 0.00010 -0.00056 -0.00078 -0.00134 2.90366 R79 2.05916 0.00039 -0.00023 0.00110 0.00086 2.06002 R80 2.69510 -0.00046 -0.00015 0.00109 0.00094 2.69604 R81 2.90804 0.00088 0.00068 -0.00053 0.00015 2.90819 R82 2.07517 0.00004 -0.00017 0.00028 0.00011 2.07528 R83 2.68995 -0.00006 -0.00011 -0.00072 -0.00083 2.68912 R84 2.07108 0.00012 -0.00014 0.00029 0.00015 2.07123 R85 1.83482 0.00002 0.00004 0.00021 0.00026 1.83507 R86 1.84008 -0.00013 -0.00001 0.00009 0.00008 1.84015 R87 1.84573 0.00003 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-0.00020 -0.00142 -0.00112 -0.00254 1.22291 D147 -2.91661 0.00061 -0.00077 -0.00417 -0.00494 -2.92155 D148 1.28813 0.00017 -0.00075 -0.00282 -0.00358 1.28455 D149 -0.82083 0.00013 -0.00128 -0.00267 -0.00395 -0.82478 D150 0.31900 0.00038 -0.00130 0.00534 0.00404 0.32304 D151 -1.80318 -0.00041 -0.00144 0.00603 0.00459 -1.79859 D152 2.40278 0.00023 -0.00036 0.00651 0.00614 2.40893 D153 -2.23036 -0.00270 -0.00382 -0.00581 -0.00962 -2.23999 D154 -0.11678 -0.00151 -0.00260 -0.00600 -0.00860 -0.12538 D155 1.92549 -0.00260 -0.00359 -0.00660 -0.01019 1.91530 D156 0.27447 -0.00110 0.00119 0.00188 0.00308 0.27754 D157 2.31804 -0.00068 0.00174 0.00184 0.00359 2.32163 D158 -1.84043 -0.00058 0.00130 0.00283 0.00414 -1.83629 D159 2.33467 -0.00053 0.00067 0.00076 0.00142 2.33609 D160 -1.90494 -0.00011 0.00122 0.00071 0.00194 -1.90301 D161 0.21977 -0.00001 0.00078 0.00171 0.00248 0.22226 D162 -1.85534 -0.00054 0.00123 0.00078 0.00201 -1.85333 D163 0.18824 -0.00012 0.00179 0.00074 0.00252 0.19076 D164 2.31295 -0.00002 0.00134 0.00173 0.00307 2.31602 D165 0.86760 0.00010 -0.00143 0.00426 0.00283 0.87043 D166 3.02409 0.00007 -0.00157 0.00490 0.00333 3.02741 D167 -1.19512 0.00000 -0.00124 0.00454 0.00330 -1.19182 D168 -1.28292 -0.00168 -0.00085 -0.00614 -0.00698 -1.28991 D169 0.73479 0.00026 -0.00023 -0.00394 -0.00416 0.73063 D170 2.86311 -0.00010 -0.00095 -0.00247 -0.00342 2.85969 D171 2.98090 -0.00152 -0.00114 -0.00568 -0.00682 2.97409 D172 -1.28457 0.00043 -0.00052 -0.00348 -0.00400 -1.28856 D173 0.84375 0.00006 -0.00124 -0.00201 -0.00325 0.84050 D174 0.89676 -0.00158 -0.00146 -0.00552 -0.00698 0.88979 D175 2.91448 0.00037 -0.00083 -0.00333 -0.00416 2.91032 D176 -1.24039 0.00000 -0.00155 -0.00186 -0.00341 -1.24380 D177 -1.29373 -0.00010 0.00002 -0.00429 -0.00427 -1.29801 D178 2.84315 0.00014 0.00047 -0.00524 -0.00477 2.83838 D179 0.78572 -0.00023 -0.00031 -0.00429 -0.00460 0.78111 D180 -3.00758 -0.00168 0.00146 0.00200 0.00345 -3.00412 D181 -0.95376 -0.00193 0.00018 0.00093 0.00110 -0.95265 D182 1.21762 -0.00150 0.00194 0.00263 0.00457 1.22219 D183 0.79103 0.00051 -0.00978 0.01527 0.00550 0.79654 D184 -2.36494 0.00038 -0.00926 0.01685 0.00761 -2.35733 D185 2.08363 -0.00093 -0.00885 0.00939 0.00052 2.08415 D186 1.25048 0.00009 0.00521 0.00751 0.01272 1.26320 D187 -2.98903 0.00017 0.00511 0.00830 0.01341 -2.97562 D188 -0.89319 -0.00016 0.00517 0.00567 0.01084 -0.88235 D189 -3.02646 -0.00064 -0.00012 -0.00167 -0.00179 -3.02824 D190 1.11026 0.00046 -0.00048 -0.00015 -0.00063 1.10963 D191 -0.96804 -0.00013 -0.00032 0.00089 0.00057 -0.96747 D192 1.14992 -0.00091 -0.00019 -0.00284 -0.00304 1.14689 D193 -0.99655 0.00019 -0.00056 -0.00132 -0.00188 -0.99843 D194 -3.07485 -0.00040 -0.00040 -0.00028 -0.00068 -3.07553 D195 -0.99305 -0.00061 -0.00077 -0.00082 -0.00159 -0.99464 D196 -3.13952 0.00049 -0.00113 0.00070 -0.00044 -3.13996 D197 1.06537 -0.00010 -0.00097 0.00174 0.00076 1.06613 D198 0.98375 -0.00011 -0.00047 0.00465 0.00418 0.98794 D199 -1.10503 -0.00018 -0.00027 0.00387 0.00359 -1.10143 D200 -3.14021 -0.00017 -0.00064 0.00330 0.00266 -3.13755 D201 2.69899 -0.00018 -0.01043 0.00469 -0.00574 2.69325 D202 -0.50229 0.00012 -0.00715 0.01285 0.00570 -0.49659 D203 -1.53735 -0.00019 -0.01108 0.00538 -0.00571 -1.54305 D204 1.54456 0.00011 -0.00780 0.01353 0.00573 1.55029 D205 0.53100 -0.00001 -0.01047 0.00622 -0.00425 0.52675 D206 -2.67028 0.00029 -0.00719 0.01438 0.00719 -2.66309 D207 2.99054 0.00003 -0.00051 0.00132 0.00080 2.99134 D208 0.93050 -0.00007 -0.00010 0.00126 0.00117 0.93167 D209 -1.10738 0.00018 -0.00032 0.00188 0.00156 -1.10582 D210 0.96532 0.00024 -0.00064 0.00272 0.00208 0.96740 D211 -1.09472 0.00014 -0.00022 0.00266 0.00244 -1.09228 D212 -3.13260 0.00039 -0.00045 0.00328 0.00283 -3.12977 D213 -1.18918 0.00001 -0.00095 0.00207 0.00113 -1.18805 D214 3.03397 -0.00009 -0.00053 0.00202 0.00149 3.03546 D215 0.99609 0.00016 -0.00075 0.00264 0.00188 0.99797 D216 -0.95302 0.00004 0.00121 -0.00416 -0.00294 -0.95597 D217 -3.04918 0.00020 0.00129 -0.00292 -0.00163 -3.05081 D218 1.12398 0.00018 0.00141 -0.00410 -0.00269 1.12129 D219 -2.96927 -0.00002 0.00094 -0.00199 -0.00105 -2.97032 D220 -0.86302 -0.00001 0.00053 -0.00126 -0.00073 -0.86376 D221 1.18180 0.00003 0.00060 0.00016 0.00077 1.18256 D222 -1.03784 -0.00001 -0.00130 -0.00004 -0.00134 -1.03918 D223 0.98041 -0.00008 -0.00150 0.00012 -0.00138 0.97903 D224 3.09079 -0.00024 -0.00262 0.00108 -0.00154 3.08925 D225 1.01732 0.00008 -0.00167 -0.00100 -0.00267 1.01465 D226 3.03558 0.00001 -0.00187 -0.00084 -0.00271 3.03286 D227 -1.13724 -0.00015 -0.00299 0.00012 -0.00287 -1.14010 D228 3.06075 0.00015 -0.00155 -0.00162 -0.00318 3.05757 D229 -1.20418 0.00008 -0.00176 -0.00146 -0.00322 -1.20740 D230 0.90619 -0.00008 -0.00287 -0.00050 -0.00337 0.90282 D231 -0.81687 -0.00014 0.00040 -0.00117 -0.00076 -0.81763 D232 1.33467 0.00006 0.00016 0.00090 0.00106 1.33573 D233 -2.87770 0.00011 0.00020 0.00037 0.00057 -2.87712 D234 -1.00431 0.00016 0.00308 0.00008 0.00316 -1.00115 D235 1.03977 -0.00014 0.00189 -0.00171 0.00018 1.03995 D236 3.11205 -0.00025 0.00137 -0.00352 -0.00215 3.10990 D237 -3.04925 0.00024 0.00348 -0.00100 0.00248 -3.04678 D238 -1.00517 -0.00006 0.00228 -0.00279 -0.00051 -1.00568 D239 1.06710 -0.00017 0.00176 -0.00460 -0.00283 1.06427 D240 1.15643 -0.00017 0.00357 -0.00183 0.00174 1.15816 D241 -3.08268 -0.00048 0.00237 -0.00362 -0.00125 -3.08392 D242 -1.01040 -0.00058 0.00185 -0.00543 -0.00357 -1.01397 D243 -1.52569 0.00016 -0.00415 0.00349 -0.00066 -1.52635 D244 2.62888 0.00059 -0.00489 0.00512 0.00022 2.62910 D245 0.58062 0.00005 -0.00515 0.00478 -0.00037 0.58025 D246 3.08942 0.00018 0.00112 0.00585 0.00697 3.09639 D247 0.00949 -0.00015 -0.00224 -0.00263 -0.00486 0.00462 D248 1.06803 0.00001 -0.00014 0.00061 0.00047 1.06850 D249 -3.12928 0.00000 -0.00011 0.00079 0.00068 -3.12860 D250 -1.03971 0.00000 -0.00015 0.00113 0.00097 -1.03874 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.190476 0.001800 NO RMS Displacement 0.036579 0.001200 NO Predicted change in Energy=-2.296317D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:40:42 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.364681 -0.099645 2.396932 2 6 0 -4.311071 -0.513980 0.207209 3 6 0 -5.530980 0.261676 0.711316 4 6 0 -5.826127 -0.104329 2.173127 5 6 0 -4.565421 -0.016041 2.986458 6 1 0 -6.387356 -0.035193 0.085023 7 1 0 -6.554451 0.620972 2.559014 8 1 0 -4.641085 0.149097 4.053987 9 1 0 -4.519852 -1.582047 0.143386 10 8 0 -3.163249 -0.309804 1.065117 11 8 0 -3.883443 0.030520 -1.010403 12 8 0 -5.300128 1.655470 0.661217 13 1 0 -5.049512 1.859151 -0.254784 14 8 0 -6.313228 -1.442787 2.277848 15 1 0 -7.250601 -1.445209 2.022571 16 6 0 -2.053643 0.200964 3.058209 17 8 0 -1.780344 -0.223821 4.287248 18 8 0 -1.216589 0.878592 2.471798 19 6 0 -2.521903 -1.249892 4.985802 20 1 0 -3.200528 -0.779072 5.700745 21 1 0 -3.079440 -1.883206 4.295004 22 1 0 -1.773837 -1.833620 5.523226 23 6 0 -2.639725 0.089107 -2.973542 24 6 0 -1.274298 -1.308674 -1.478383 25 6 0 -2.107186 -2.534191 -1.917690 26 6 0 -3.540450 -2.129274 -2.356477 27 6 0 -3.819112 -0.622934 -2.291752 28 1 0 -2.523051 -0.284263 -3.999307 29 1 0 -2.193688 -3.157319 -1.015160 30 1 0 -3.589305 -2.364492 -3.430186 31 1 0 -4.745534 -0.417428 -2.836969 32 1 0 -1.561287 -1.100849 -0.441872 33 8 0 -1.443661 -0.115621 -2.241019 34 8 0 0.099021 -1.540825 -1.403062 35 8 0 -1.527072 -3.273404 -2.974887 36 1 0 -0.703804 -3.684176 -2.636153 37 8 0 -4.568658 -2.809494 -1.651845 38 1 0 -4.531115 -3.748223 -1.897697 39 6 0 -2.943188 1.583620 -3.097288 40 8 0 -2.090305 2.385284 -2.426582 41 8 0 -3.883044 1.982075 -3.743785 42 6 0 1.809307 -0.378011 -2.689373 43 6 0 2.634890 -1.095834 -0.519381 44 6 0 2.992913 -2.373604 -1.303287 45 6 0 1.889903 -2.790538 -2.328696 46 6 0 0.919794 -1.632875 -2.583965 47 1 0 2.694570 -0.651765 -3.286130 48 1 0 3.099503 -3.179029 -0.560149 49 1 0 2.417616 -3.009046 -3.266042 50 1 0 0.320303 -1.781110 -3.480347 51 1 0 1.828337 -1.307730 0.175644 52 8 0 2.216323 -0.005237 -1.374295 53 8 0 3.775922 -0.629168 0.157427 54 8 0 4.195060 -2.190898 -2.033226 55 1 0 4.844240 -1.830776 -1.402538 56 8 0 1.112763 -3.914018 -1.915876 57 1 0 1.651800 -4.715039 -2.014704 58 6 0 1.161400 0.803997 -3.422302 59 8 0 1.541579 2.059182 -3.065771 60 8 0 0.330710 0.638960 -4.279955 61 6 0 2.942962 2.376401 -2.892609 62 1 0 3.425535 2.411729 -3.874211 63 1 0 2.964585 3.371845 -2.447776 64 1 0 3.443891 1.660485 -2.240484 65 6 0 5.014178 0.318920 1.945082 66 6 0 4.137999 2.524233 1.567595 67 6 0 2.765978 1.943736 1.202913 68 6 0 2.563472 0.623997 1.963354 69 6 0 3.684213 -0.352350 1.564548 70 1 0 5.030295 0.440414 3.039107 71 1 0 2.758693 1.735175 0.132959 72 1 0 2.681473 0.811063 3.039045 73 1 0 3.578776 -1.291351 2.119959 74 1 0 4.385590 3.383234 0.934519 75 8 0 5.168391 1.591959 1.317065 76 8 0 4.044788 2.907183 2.925846 77 1 0 4.834885 3.421140 3.159486 78 8 0 1.705344 2.870191 1.431302 79 1 0 1.843974 3.252465 2.316101 80 8 0 1.277159 0.065338 1.721916 81 1 0 0.628378 0.428658 2.356174 82 6 0 6.205147 -0.574641 1.585878 83 8 0 7.319982 0.126995 1.378847 84 8 0 6.124738 -1.784358 1.554354 85 6 0 8.501008 -0.653512 1.092284 86 1 0 8.357802 -1.233688 0.177675 87 1 0 9.302638 0.073181 0.967190 88 1 0 8.716052 -1.333059 1.920064 89 6 0 -2.324566 3.802654 -2.622420 90 1 0 -1.536101 4.308381 -2.064896 91 1 0 -2.259410 4.046833 -3.684058 92 1 0 -3.310251 4.080337 -2.243298 93 19 0 -0.387706 1.480185 -0.169491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0770132 0.0386243 0.0340560 Leave Link 202 at Thu Oct 23 10:40:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9408.6094287559 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:40:42 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.92D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 790 798 805 806 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:40:45 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:40:46 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000742 0.007739 -0.001568 Rot= 1.000000 0.000689 0.000137 0.000279 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83870863455 Leave Link 401 at Thu Oct 23 10:41:06 2014, MaxMem= 1048576000 cpu: 159.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06228485497 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06228485497 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-03 BMatP= 3.95D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.18D-04 MaxDP=1.25D-02 OVMax= 1.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -3496.06965834586 Delta-E= -0.007373490891 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06965834586 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-05 BMatP= 3.95D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.597D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.596D-01 0.106D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=1.76D-03 DE=-7.37D-03 OVMax= 3.87D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 1.07D+00 E= -3496.06966029104 Delta-E= -0.000001945175 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06966029104 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 8.01D-05 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: -0.491D-01 0.645D+00 0.404D+00 Coeff-En: 0.000D+00 0.494D+00 0.506D+00 Coeff: -0.208D-01 0.558D+00 0.463D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.79D-03 DE=-1.95D-06 OVMax= 3.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 1.09D+00 3.50D-01 E= -3496.06975222823 Delta-E= -0.000091937192 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06975222823 IErMin= 4 ErrMin= 8.54D-05 ErrMax= 8.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 8.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.185D+00 0.302D+00 0.530D+00 Coeff: -0.168D-01 0.185D+00 0.302D+00 0.530D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=7.90D-04 DE=-9.19D-05 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.09D+00 4.99D-01 5.94D-01 E= -3496.06977012193 Delta-E= -0.000017893703 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06977012193 IErMin= 5 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-02 0.558D-01 0.156D+00 0.346D+00 0.448D+00 Coeff: -0.597D-02 0.558D-01 0.156D+00 0.346D+00 0.448D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.78D-04 DE=-1.79D-05 OVMax= 3.11D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.70D-07 CP: 1.00D+00 1.09D+00 5.05D-01 6.71D-01 5.69D-01 E= -3496.06977157645 Delta-E= -0.000001454518 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06977157645 IErMin= 6 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03-0.309D-02 0.273D-01 0.819D-01 0.199D+00 0.695D+00 Coeff: -0.235D-03-0.309D-02 0.273D-01 0.819D-01 0.199D+00 0.695D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=4.26D-05 DE=-1.45D-06 OVMax= 4.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.09D+00 5.09D-01 6.81D-01 6.14D-01 CP: 7.58D-01 E= -3496.06977161735 Delta-E= -0.000000040902 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06977161735 IErMin= 7 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 6.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-03-0.713D-02 0.359D-02 0.217D-01 0.862D-01 0.436D+00 Coeff-Com: 0.459D+00 Coeff: 0.376D-03-0.713D-02 0.359D-02 0.217D-01 0.862D-01 0.436D+00 Coeff: 0.459D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.11D-05 DE=-4.09D-08 OVMax= 2.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.72D-08 CP: 1.00D+00 1.09D+00 5.09D-01 6.82D-01 6.24D-01 CP: 7.97D-01 5.21D-01 E= -3496.06977163122 Delta-E= -0.000000013870 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06977163122 IErMin= 8 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.413D-02-0.164D-02 0.209D-02 0.254D-01 0.172D+00 Coeff-Com: 0.282D+00 0.524D+00 Coeff: 0.269D-03-0.413D-02-0.164D-02 0.209D-02 0.254D-01 0.172D+00 Coeff: 0.282D+00 0.524D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=5.24D-06 DE=-1.39D-08 OVMax= 7.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.09D+00 5.09D-01 6.82D-01 6.25D-01 CP: 8.11D-01 5.96D-01 6.71D-01 E= -3496.06977163304 Delta-E= -0.000000001821 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06977163304 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-04-0.112D-02-0.124D-02-0.170D-02 0.138D-02 0.302D-01 Coeff-Com: 0.853D-01 0.269D+00 0.618D+00 Coeff: 0.841D-04-0.112D-02-0.124D-02-0.170D-02 0.138D-02 0.302D-01 Coeff: 0.853D-01 0.269D+00 0.618D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.68D-06 DE=-1.82D-09 OVMax= 1.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.09D+00 5.09D-01 6.82D-01 6.25D-01 CP: 8.14D-01 6.07D-01 7.25D-01 7.44D-01 E= -3496.06977163254 Delta-E= 0.000000000504 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.06977163304 IErMin=10 ErrMin= 7.23D-08 ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.116D-03-0.430D-03-0.100D-02-0.182D-02-0.192D-02 Coeff-Com: 0.152D-01 0.823D-01 0.319D+00 0.588D+00 Coeff: 0.136D-04-0.116D-03-0.430D-03-0.100D-02-0.182D-02-0.192D-02 Coeff: 0.152D-01 0.823D-01 0.319D+00 0.588D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=5.20D-07 DE= 5.04D-10 OVMax= 9.12D-07 SCF Done: E(RB3LYP) = -3496.06977163 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0075 KE= 3.470005149883D+03 PE=-2.698925960687D+04 EE= 1.061457525660D+04 Leave Link 502 at Thu Oct 23 10:46:11 2014, MaxMem= 1048576000 cpu: 2432.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:46:11 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:46:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:47:46 2014, MaxMem= 1048576000 cpu: 752.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.50489897D-02-7.65352118D-02 1.87947827D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160304 -0.000355091 -0.001069866 2 6 0.000178232 -0.001540794 -0.001690179 3 6 0.000917906 0.000524088 0.001032525 4 6 0.000212271 -0.000534904 0.000287033 5 6 0.000093703 0.000230663 0.000284345 6 1 -0.000072545 0.000317493 0.000003140 7 1 -0.000098943 0.000008458 0.000017678 8 1 -0.000109796 0.000098944 -0.000069666 9 1 0.000281238 -0.000179148 0.000351171 10 8 0.000231285 0.000486465 0.000452215 11 8 -0.001839747 0.002670053 -0.000871012 12 8 -0.001049106 -0.000380361 -0.000721612 13 1 0.000667520 0.000284571 -0.000307335 14 8 -0.000361091 -0.000102739 0.000236866 15 1 0.000072863 -0.000078693 0.000006759 16 6 -0.000832894 0.000345293 0.000403020 17 8 0.000461515 -0.000030115 0.000300493 18 8 0.000383108 -0.000646214 -0.000441741 19 6 -0.000133120 -0.000104875 0.000205799 20 1 0.000007352 0.000029934 -0.000121299 21 1 0.000019406 -0.000036066 -0.000046713 22 1 0.000010795 0.000044368 0.000010107 23 6 0.000108402 0.000630344 0.000416793 24 6 0.000018976 0.000075654 -0.000195667 25 6 -0.000285422 0.000194431 -0.000074594 26 6 0.000185717 0.000620298 0.000336989 27 6 0.001158894 -0.000445903 0.000563966 28 1 -0.000137458 -0.000355133 -0.000047696 29 1 -0.000131740 -0.000162618 -0.000034835 30 1 -0.000206403 -0.000437042 0.000345491 31 1 0.000030979 0.000300875 0.000020002 32 1 0.000125045 -0.000115441 0.000079842 33 8 0.000216836 -0.000022135 0.000309571 34 8 0.001149979 -0.000857608 0.000677531 35 8 -0.000356369 0.000206158 0.000106458 36 1 0.000019866 -0.000082391 -0.000030926 37 8 0.000082253 -0.001350888 -0.000679955 38 1 -0.000341525 0.000095631 0.000280819 39 6 -0.000434887 -0.000612565 -0.000093851 40 8 -0.000106741 0.000680971 0.000307121 41 8 0.000218666 0.000105228 -0.000056387 42 6 0.000037009 -0.000135565 -0.000214300 43 6 -0.000042137 -0.000233580 0.000197792 44 6 0.000043969 -0.000276821 0.000061819 45 6 0.000367227 0.000309108 -0.000348314 46 6 -0.000679227 0.001019156 0.000452729 47 1 0.000133595 0.000032156 -0.000024713 48 1 0.000006151 0.000045960 0.000123705 49 1 -0.000002040 -0.000196397 -0.000103719 50 1 0.000015865 0.000118321 -0.000249135 51 1 -0.000279885 0.000067691 0.000228593 52 8 -0.000001149 -0.000184548 0.000083272 53 8 -0.000486692 0.000352193 -0.000120425 54 8 -0.000156243 0.000083334 -0.000111307 55 1 -0.000197324 -0.000125971 -0.000029757 56 8 0.000447540 -0.000171753 0.000246070 57 1 -0.000120470 0.000032105 -0.000053465 58 6 -0.000273552 -0.000800960 -0.000186293 59 8 -0.000723068 0.000750722 0.001225269 60 8 0.000595456 -0.000162619 -0.000408227 61 6 0.000251213 -0.000094185 -0.000330038 62 1 -0.000083622 0.000009628 0.000013540 63 1 -0.000043508 0.000019129 0.000062313 64 1 0.000052202 -0.000031630 -0.000003880 65 6 0.000290419 -0.000091667 0.000242661 66 6 -0.000061451 -0.000224122 -0.000016133 67 6 -0.000608701 0.000233190 0.000040505 68 6 -0.000401076 0.000323285 -0.000123231 69 6 0.000183980 -0.000181562 -0.000658680 70 1 -0.000062464 0.000117752 0.000002045 71 1 -0.000078070 0.000019322 0.000089572 72 1 -0.000067842 0.000004380 0.000025971 73 1 -0.000054818 -0.000122947 -0.000056517 74 1 0.000025471 0.000047458 -0.000052295 75 8 0.000146726 0.000140144 0.000114842 76 8 0.000241134 0.000097517 0.000093255 77 1 -0.000082045 -0.000043678 -0.000014172 78 8 0.000788683 -0.000020961 -0.000121703 79 1 -0.000063200 -0.000024902 -0.000151483 80 8 -0.000399327 -0.000148255 -0.000095545 81 1 0.000264225 0.000264916 -0.000332869 82 6 -0.000573833 -0.000007825 -0.000576480 83 8 0.000522668 -0.000050210 0.000114045 84 8 0.000257503 -0.000059453 0.000199613 85 6 -0.000250719 0.000057935 0.000071542 86 1 0.000040536 -0.000011498 -0.000025033 87 1 -0.000002381 0.000028930 0.000006364 88 1 0.000046722 -0.000012275 0.000003029 89 6 0.000332306 -0.000347725 -0.000253586 90 1 0.000002210 0.000059165 0.000022633 91 1 -0.000085589 0.000069354 0.000082417 92 1 -0.000069935 0.000096062 0.000045251 93 19 0.000662844 -0.000157004 0.000330053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670053 RMS 0.000418293 Leave Link 716 at Thu Oct 23 10:47:46 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003936627 RMS 0.000446634 Search for a local minimum. Step number 50 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44663D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 47 46 48 49 50 DE= -2.21D-04 DEPred=-2.30D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.3675D+00 4.9479D-01 Trust test= 9.63D-01 RLast= 1.65D-01 DXMaxT set to 1.41D+00 ITU= 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 ITU= 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00189 0.00196 0.00287 0.00317 0.00341 Eigenvalues --- 0.00372 0.00404 0.00547 0.00558 0.00732 Eigenvalues --- 0.00773 0.01006 0.01029 0.01190 0.01242 Eigenvalues --- 0.01311 0.01428 0.01436 0.01500 0.01511 Eigenvalues --- 0.01524 0.01528 0.01552 0.01567 0.01612 Eigenvalues --- 0.01639 0.01709 0.01726 0.01729 0.01805 Eigenvalues --- 0.01958 0.01990 0.02096 0.02171 0.02227 Eigenvalues --- 0.02235 0.02545 0.02753 0.02869 0.03060 Eigenvalues --- 0.03104 0.03136 0.03462 0.03552 0.03628 Eigenvalues --- 0.03692 0.03758 0.03906 0.04027 0.04365 Eigenvalues --- 0.04397 0.04416 0.04462 0.04552 0.04741 Eigenvalues --- 0.04761 0.04832 0.04912 0.04999 0.05013 Eigenvalues --- 0.05116 0.05193 0.05273 0.05376 0.05450 Eigenvalues --- 0.05565 0.05624 0.05658 0.05725 0.05795 Eigenvalues --- 0.05921 0.06118 0.06258 0.06278 0.06409 Eigenvalues --- 0.06508 0.06565 0.06626 0.06650 0.06882 Eigenvalues --- 0.06926 0.07122 0.07190 0.07262 0.07327 Eigenvalues --- 0.07402 0.07506 0.07663 0.07804 0.07957 Eigenvalues --- 0.08174 0.08357 0.08667 0.08723 0.09042 Eigenvalues --- 0.09147 0.09613 0.10018 0.10078 0.10207 Eigenvalues --- 0.10294 0.10328 0.10355 0.10380 0.10780 Eigenvalues --- 0.10780 0.10820 0.10865 0.11462 0.11741 Eigenvalues --- 0.11921 0.12223 0.13386 0.13609 0.14252 Eigenvalues --- 0.15095 0.15158 0.15192 0.15622 0.15748 Eigenvalues --- 0.15832 0.15876 0.15921 0.15932 0.15952 Eigenvalues --- 0.15991 0.15997 0.15999 0.16004 0.16016 Eigenvalues --- 0.16019 0.16023 0.16028 0.16034 0.16077 Eigenvalues --- 0.16116 0.16270 0.16298 0.16523 0.16724 Eigenvalues --- 0.16873 0.17418 0.17749 0.17948 0.18296 Eigenvalues --- 0.18948 0.19401 0.19418 0.19699 0.19830 Eigenvalues --- 0.20297 0.20747 0.21046 0.21486 0.21889 Eigenvalues --- 0.22531 0.23216 0.23770 0.23857 0.24078 Eigenvalues --- 0.24332 0.24447 0.24716 0.24829 0.24907 Eigenvalues --- 0.24968 0.25004 0.25117 0.25194 0.25456 Eigenvalues --- 0.25794 0.26107 0.26305 0.26395 0.26576 Eigenvalues --- 0.26606 0.26941 0.27269 0.27478 0.28178 Eigenvalues --- 0.28508 0.28613 0.28812 0.29417 0.29837 Eigenvalues --- 0.30362 0.30996 0.31186 0.31283 0.31463 Eigenvalues --- 0.31499 0.31509 0.31552 0.31601 0.31631 Eigenvalues --- 0.31701 0.31723 0.31778 0.31923 0.31957 Eigenvalues --- 0.31996 0.32025 0.32077 0.32126 0.32190 Eigenvalues --- 0.33229 0.33316 0.33454 0.33583 0.33929 Eigenvalues --- 0.33971 0.34032 0.34164 0.34189 0.34223 Eigenvalues --- 0.34239 0.34330 0.34371 0.34383 0.34464 Eigenvalues --- 0.35814 0.37554 0.37901 0.38486 0.39617 Eigenvalues --- 0.40060 0.40837 0.40878 0.41190 0.41635 Eigenvalues --- 0.42310 0.42573 0.43279 0.43372 0.43512 Eigenvalues --- 0.43751 0.43913 0.44229 0.44354 0.44500 Eigenvalues --- 0.44701 0.45111 0.45420 0.45811 0.45862 Eigenvalues --- 0.45960 0.46234 0.46704 0.48782 0.50840 Eigenvalues --- 0.52085 0.52816 0.53743 0.54378 0.55646 Eigenvalues --- 0.56499 0.56892 0.57581 0.57670 0.57780 Eigenvalues --- 0.57878 0.58016 0.58225 0.64778 0.75919 Eigenvalues --- 0.93655 0.97419 0.98163 0.99019 1.01343 Eigenvalues --- 1.46787 1.91892 8.53455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 RFO step: Lambda=-1.08749359D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.21D-04 SmlDif= 1.00D-05 RMS Error= 0.8383160808D-03 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98556 0.01444 Iteration 1 RMS(Cart)= 0.02757184 RMS(Int)= 0.00034447 Iteration 2 RMS(Cart)= 0.00057874 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001302 ITry= 1 IFail=0 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53273 0.00017 -0.00002 0.00020 0.00018 2.53291 R2 2.57619 -0.00047 0.00001 -0.00019 -0.00018 2.57600 R3 2.83237 -0.00002 -0.00002 0.00054 0.00053 2.83289 R4 2.89316 0.00008 0.00004 -0.00307 -0.00303 2.89013 R5 2.06009 0.00010 0.00000 0.00042 0.00043 2.06051 R6 2.73533 -0.00002 0.00000 0.00047 0.00048 2.73581 R7 2.64692 -0.00031 0.00002 -0.00267 -0.00266 2.64426 R8 2.90180 0.00050 0.00001 0.00096 0.00098 2.90278 R9 2.08192 -0.00003 0.00000 -0.00054 -0.00053 2.08139 R10 2.67145 -0.00013 0.00001 0.00049 0.00050 2.67195 R11 2.84005 -0.00007 0.00002 0.00006 0.00008 2.84013 R12 2.07477 0.00007 0.00001 -0.00011 -0.00011 2.07466 R13 2.69887 0.00030 -0.00001 -0.00131 -0.00132 2.69755 R14 2.04633 -0.00005 0.00001 -0.00060 -0.00059 2.04574 R15 2.72081 -0.00106 -0.00001 0.00025 0.00024 2.72104 R16 1.83542 0.00052 0.00002 -0.00150 -0.00147 1.83395 R17 1.83590 -0.00007 0.00000 0.00016 0.00015 1.83605 R18 2.51104 0.00044 0.00003 -0.00128 -0.00125 2.50979 R19 2.31730 0.00011 0.00001 0.00061 0.00062 2.31792 R20 2.73241 0.00013 0.00001 0.00128 0.00129 2.73369 R21 2.06434 -0.00007 -0.00001 -0.00002 -0.00003 2.06432 R22 2.06070 0.00004 0.00000 0.00000 -0.00001 2.06069 R23 2.06073 -0.00001 0.00000 -0.00040 -0.00039 2.06033 R24 2.90477 -0.00005 -0.00004 -0.00173 -0.00176 2.90301 R25 2.07458 0.00015 0.00003 -0.00117 -0.00115 2.07343 R26 2.67853 0.00048 0.00000 0.00273 0.00273 2.68126 R27 2.89133 0.00008 -0.00005 0.00133 0.00128 2.89261 R28 2.92058 0.00049 -0.00001 0.00294 0.00292 2.92350 R29 2.07001 0.00002 0.00001 -0.00104 -0.00103 2.06898 R30 2.69488 0.00013 0.00002 -0.00346 -0.00344 2.69144 R31 2.63586 0.00080 -0.00001 0.00270 0.00269 2.63856 R32 2.93409 0.00000 0.00002 -0.00094 -0.00093 2.93317 R33 2.07898 0.00007 -0.00001 0.00056 0.00055 2.07953 R34 2.67290 -0.00026 0.00000 -0.00098 -0.00098 2.67192 R35 2.89745 0.00080 0.00007 -0.00046 -0.00038 2.89707 R36 2.07918 -0.00023 -0.00002 0.00012 0.00010 2.07928 R37 2.68342 0.00059 0.00001 -0.00019 -0.00018 2.68324 R38 2.06815 0.00002 0.00000 -0.00017 -0.00017 2.06798 R39 2.72322 0.00006 0.00000 -0.00142 -0.00142 2.72180 R40 1.85275 0.00004 -0.00001 0.00052 0.00051 1.85325 R41 1.83514 -0.00017 0.00001 0.00013 0.00014 1.83528 R42 2.54933 0.00048 0.00000 -0.00058 -0.00058 2.54875 R43 2.28341 -0.00010 0.00000 0.00008 0.00009 2.28349 R44 2.73989 -0.00013 -0.00002 0.00182 0.00180 2.74169 R45 2.91351 -0.00019 -0.00003 0.00023 0.00019 2.91370 R46 2.08278 0.00011 0.00000 0.00000 0.00001 2.08278 R47 2.69513 -0.00121 -0.00001 -0.00094 -0.00094 2.69419 R48 2.89943 -0.00086 -0.00002 0.00016 0.00014 2.89957 R49 2.91250 0.00031 0.00000 0.00033 0.00032 2.91282 R50 2.05145 0.00034 0.00003 -0.00064 -0.00061 2.05085 R51 2.73552 -0.00126 0.00000 -0.00176 -0.00176 2.73377 R52 2.65760 -0.00072 0.00001 -0.00171 -0.00170 2.65590 R53 2.95301 -0.00006 0.00000 -0.00122 -0.00122 2.95180 R54 2.08070 0.00005 0.00000 -0.00036 -0.00036 2.08034 R55 2.68005 -0.00023 -0.00001 -0.00037 -0.00037 2.67968 R56 2.89471 0.00032 -0.00001 0.00049 0.00047 2.89518 R57 2.07427 0.00013 0.00001 -0.00008 -0.00007 2.07419 R58 2.69680 -0.00002 0.00000 -0.00030 -0.00030 2.69650 R59 2.05699 0.00018 0.00001 0.00016 0.00017 2.05716 R60 2.71558 -0.00113 0.00000 -0.00217 -0.00217 2.71341 R61 1.84080 -0.00020 -0.00001 0.00016 0.00015 1.84095 R62 1.83407 -0.00009 0.00000 0.00002 0.00002 1.83409 R63 2.56832 0.00072 -0.00001 0.00298 0.00297 2.57128 R64 2.27777 -0.00010 0.00001 -0.00078 -0.00077 2.27700 R65 6.92727 -0.00001 0.00021 -0.05565 -0.05544 6.87183 R66 2.73488 0.00012 -0.00001 0.00077 0.00076 2.73564 R67 2.06808 -0.00005 0.00001 -0.00023 -0.00022 2.06786 R68 2.06080 0.00005 0.00000 0.00013 0.00012 2.06092 R69 2.06035 0.00004 0.00001 0.00006 0.00007 2.06041 R70 2.90564 0.00032 0.00002 -0.00155 -0.00153 2.90412 R71 2.08034 0.00001 0.00000 -0.00012 -0.00012 2.08022 R72 2.69829 -0.00016 -0.00001 0.00113 0.00112 2.69941 R73 2.89436 0.00010 -0.00001 0.00056 0.00055 2.89491 R74 2.89838 0.00018 0.00001 -0.00051 -0.00050 2.89789 R75 2.07006 0.00007 0.00000 -0.00017 -0.00017 2.06990 R76 2.66820 -0.00028 0.00000 0.00092 0.00091 2.66911 R77 2.67260 0.00008 0.00001 -0.00060 -0.00060 2.67200 R78 2.90366 0.00039 0.00002 -0.00040 -0.00038 2.90327 R79 2.06002 -0.00009 -0.00001 0.00015 0.00014 2.06016 R80 2.69604 -0.00061 -0.00001 0.00087 0.00086 2.69690 R81 2.90819 0.00078 0.00000 0.00045 0.00045 2.90864 R82 2.07528 0.00002 0.00000 0.00007 0.00007 2.07536 R83 2.68912 0.00015 0.00001 -0.00119 -0.00118 2.68795 R84 2.07123 0.00008 0.00000 0.00042 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-1.85333 -0.00023 -0.00003 0.00551 0.00548 -1.84784 D163 0.19076 -0.00001 -0.00004 0.00572 0.00568 0.19644 D164 2.31602 -0.00012 -0.00004 0.00755 0.00750 2.32353 D165 0.87043 0.00011 -0.00004 0.00881 0.00877 0.87920 D166 3.02741 -0.00002 -0.00005 0.00756 0.00751 3.03492 D167 -1.19182 0.00000 -0.00005 0.00804 0.00799 -1.18383 D168 -1.28991 -0.00054 0.00010 -0.00854 -0.00844 -1.29835 D169 0.73063 0.00009 0.00006 -0.00513 -0.00508 0.72555 D170 2.85969 -0.00008 0.00005 -0.00629 -0.00624 2.85344 D171 2.97409 -0.00053 0.00010 -0.01008 -0.00997 2.96411 D172 -1.28856 0.00011 0.00006 -0.00666 -0.00661 -1.29517 D173 0.84050 -0.00007 0.00005 -0.00782 -0.00777 0.83272 D174 0.88979 -0.00066 0.00010 -0.01034 -0.01023 0.87955 D175 2.91032 -0.00002 0.00006 -0.00692 -0.00687 2.90346 D176 -1.24380 -0.00020 0.00005 -0.00808 -0.00803 -1.25184 D177 -1.29801 -0.00019 0.00006 -0.00989 -0.00983 -1.30784 D178 2.83838 0.00025 0.00007 -0.00943 -0.00936 2.82902 D179 0.78111 -0.00021 0.00007 -0.00818 -0.00811 0.77300 D180 -3.00412 -0.00125 -0.00005 -0.01325 -0.01330 -3.01742 D181 -0.95265 -0.00140 -0.00002 -0.01179 -0.01181 -0.96447 D182 1.22219 -0.00131 -0.00007 -0.01231 -0.01237 1.20981 D183 0.79654 0.00131 -0.00008 0.05553 0.05554 0.85208 D184 -2.35733 0.00059 -0.00011 0.05018 0.05016 -2.30717 D185 2.08415 -0.00110 -0.00001 0.03570 0.03550 2.11965 D186 1.26320 0.00009 -0.00018 -0.00478 -0.00496 1.25824 D187 -2.97562 0.00006 -0.00019 -0.00384 -0.00404 -2.97966 D188 -0.88235 0.00007 -0.00016 -0.00612 -0.00627 -0.88862 D189 -3.02824 -0.00059 0.00003 -0.00188 -0.00185 -3.03010 D190 1.10963 0.00036 0.00001 -0.00208 -0.00207 1.10756 D191 -0.96747 -0.00020 -0.00001 -0.00119 -0.00120 -0.96867 D192 1.14689 -0.00068 0.00004 -0.00114 -0.00109 1.14579 D193 -0.99843 0.00027 0.00003 -0.00134 -0.00131 -0.99974 D194 -3.07553 -0.00029 0.00001 -0.00045 -0.00044 -3.07596 D195 -0.99464 -0.00050 0.00002 0.00182 0.00185 -0.99279 D196 -3.13996 0.00046 0.00001 0.00162 0.00163 -3.13833 D197 1.06613 -0.00011 -0.00001 0.00251 0.00250 1.06863 D198 0.98794 -0.00021 -0.00006 0.00496 0.00489 0.99283 D199 -1.10143 -0.00017 -0.00005 0.00507 0.00502 -1.09641 D200 -3.13755 -0.00011 -0.00004 0.00535 0.00532 -3.13224 D201 2.69325 0.00013 0.00008 0.03526 0.03534 2.72859 D202 -0.49659 -0.00014 -0.00008 0.02961 0.02952 -0.46707 D203 -1.54305 0.00014 0.00008 0.03831 0.03839 -1.50466 D204 1.55029 -0.00012 -0.00008 0.03266 0.03257 1.58286 D205 0.52675 0.00016 0.00006 0.03686 0.03693 0.56368 D206 -2.66309 -0.00011 -0.00010 0.03121 0.03111 -2.63198 D207 2.99134 -0.00003 -0.00001 -0.00192 -0.00193 2.98942 D208 0.93167 -0.00004 -0.00002 -0.00215 -0.00216 0.92951 D209 -1.10582 0.00019 -0.00002 -0.00144 -0.00147 -1.10729 D210 0.96740 0.00010 -0.00003 -0.00062 -0.00065 0.96674 D211 -1.09228 0.00009 -0.00004 -0.00085 -0.00089 -1.09317 D212 -3.12977 0.00032 -0.00004 -0.00015 -0.00019 -3.12996 D213 -1.18805 0.00000 -0.00002 -0.00205 -0.00207 -1.19012 D214 3.03546 -0.00001 -0.00002 -0.00228 -0.00230 3.03316 D215 0.99797 0.00022 -0.00003 -0.00158 -0.00161 0.99636 D216 -0.95597 0.00003 0.00004 -0.00362 -0.00357 -0.95954 D217 -3.05081 0.00011 0.00002 -0.00230 -0.00227 -3.05308 D218 1.12129 0.00022 0.00004 -0.00217 -0.00213 1.11916 D219 -2.97032 0.00003 0.00002 -0.00216 -0.00215 -2.97247 D220 -0.86376 0.00007 0.00001 -0.00249 -0.00247 -0.86623 D221 1.18256 -0.00009 -0.00001 -0.00259 -0.00260 1.17996 D222 -1.03918 0.00001 0.00002 0.00516 0.00518 -1.03400 D223 0.97903 -0.00006 0.00002 0.00654 0.00656 0.98559 D224 3.08925 -0.00012 0.00002 0.00613 0.00615 3.09540 D225 1.01465 0.00010 0.00004 0.00600 0.00604 1.02069 D226 3.03286 0.00003 0.00004 0.00738 0.00742 3.04029 D227 -1.14010 -0.00003 0.00004 0.00697 0.00701 -1.13309 D228 3.05757 0.00020 0.00005 0.00463 0.00468 3.06225 D229 -1.20740 0.00013 0.00005 0.00601 0.00606 -1.20134 D230 0.90282 0.00007 0.00005 0.00560 0.00565 0.90847 D231 -0.81763 -0.00005 0.00001 -0.00156 -0.00155 -0.81918 D232 1.33573 -0.00002 -0.00002 0.00044 0.00042 1.33615 D233 -2.87712 0.00008 -0.00001 -0.00117 -0.00118 -2.87830 D234 -1.00115 -0.00027 -0.00005 -0.00457 -0.00462 -1.00577 D235 1.03995 -0.00015 0.00000 -0.00413 -0.00413 1.03581 D236 3.10990 -0.00016 0.00003 -0.00519 -0.00516 3.10474 D237 -3.04678 -0.00011 -0.00004 -0.00573 -0.00576 -3.05254 D238 -1.00568 0.00001 0.00001 -0.00529 -0.00528 -1.01096 D239 1.06427 0.00000 0.00004 -0.00635 -0.00631 1.05796 D240 1.15816 -0.00039 -0.00003 -0.00515 -0.00517 1.15299 D241 -3.08392 -0.00027 0.00002 -0.00471 -0.00469 -3.08861 D242 -1.01397 -0.00028 0.00005 -0.00577 -0.00572 -1.01969 D243 -1.52635 0.00018 0.00001 0.02306 0.02307 -1.50328 D244 2.62910 0.00038 0.00000 0.02308 0.02308 2.65218 D245 0.58025 0.00006 0.00001 0.02308 0.02308 0.60333 D246 3.09639 -0.00014 -0.00010 -0.00077 -0.00086 3.09553 D247 0.00462 0.00012 0.00007 0.00492 0.00499 0.00961 D248 1.06850 0.00004 -0.00001 0.00105 0.00105 1.06955 D249 -3.12860 0.00000 -0.00001 0.00091 0.00090 -3.12770 D250 -1.03874 -0.00003 -0.00001 0.00104 0.00103 -1.03771 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.195336 0.001800 NO RMS Displacement 0.027760 0.001200 NO Predicted change in Energy=-1.829641D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:47:46 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362956 -0.092011 2.388240 2 6 0 -4.312467 -0.517339 0.199862 3 6 0 -5.533690 0.253526 0.703272 4 6 0 -5.824506 -0.103918 2.168609 5 6 0 -4.562825 -0.005492 2.979336 6 1 0 -6.389891 -0.052508 0.081661 7 1 0 -6.553477 0.622582 2.550840 8 1 0 -4.637097 0.168905 4.045172 9 1 0 -4.520634 -1.586023 0.140680 10 8 0 -3.164703 -0.307440 1.056889 11 8 0 -3.893407 0.026678 -1.019328 12 8 0 -5.312624 1.648744 0.642372 13 1 0 -5.090052 1.851301 -0.280271 14 8 0 -6.305905 -1.442697 2.285357 15 1 0 -7.241237 -1.454281 2.022644 16 6 0 -2.047971 0.210258 3.041504 17 8 0 -1.767067 -0.207725 4.270446 18 8 0 -1.211961 0.882297 2.446545 19 6 0 -2.512995 -1.219547 4.986327 20 1 0 -3.204781 -0.734883 5.679037 21 1 0 -3.055908 -1.874341 4.303964 22 1 0 -1.767847 -1.782985 5.548469 23 6 0 -2.638217 0.082154 -2.975608 24 6 0 -1.276346 -1.319129 -1.479528 25 6 0 -2.115679 -2.544806 -1.911496 26 6 0 -3.543111 -2.136105 -2.363844 27 6 0 -3.819497 -0.629564 -2.298875 28 1 0 -2.517224 -0.289178 -4.000962 29 1 0 -2.213198 -3.157258 -1.002451 30 1 0 -3.578503 -2.366536 -3.439172 31 1 0 -4.743076 -0.422987 -2.848309 32 1 0 -1.557388 -1.108826 -0.442462 33 8 0 -1.442574 -0.126968 -2.240843 34 8 0 0.096974 -1.560585 -1.407118 35 8 0 -1.538314 -3.301737 -2.956902 36 1 0 -0.710398 -3.704212 -2.618761 37 8 0 -4.580980 -2.821941 -1.679296 38 1 0 -4.505915 -3.767467 -1.887987 39 6 0 -2.940107 1.577712 -3.098976 40 8 0 -2.092763 2.379180 -2.421664 41 8 0 -3.873771 1.977256 -3.753807 42 6 0 1.800509 -0.378723 -2.689827 43 6 0 2.636101 -1.096953 -0.524245 44 6 0 3.000996 -2.370411 -1.312322 45 6 0 1.896410 -2.792600 -2.332892 46 6 0 0.919588 -1.639950 -2.586742 47 1 0 2.683560 -0.644428 -3.293465 48 1 0 3.116753 -3.176701 -0.571778 49 1 0 2.420434 -3.010256 -3.272459 50 1 0 0.323195 -1.791470 -3.484746 51 1 0 1.831104 -1.314334 0.170390 52 8 0 2.213282 -0.007307 -1.376701 53 8 0 3.774064 -0.626490 0.153233 54 8 0 4.198070 -2.176154 -2.047217 55 1 0 4.848408 -1.819497 -1.415628 56 8 0 1.124669 -3.917242 -1.913702 57 1 0 1.662120 -4.718354 -2.020250 58 6 0 1.138463 0.800592 -3.414569 59 8 0 1.471738 2.058551 -3.017233 60 8 0 0.334224 0.630208 -4.295499 61 6 0 2.864705 2.421995 -2.864885 62 1 0 3.322167 2.508259 -3.855188 63 1 0 2.861501 3.401702 -2.385764 64 1 0 3.405715 1.703932 -2.248038 65 6 0 5.022138 0.305761 1.940023 66 6 0 4.165083 2.519619 1.572746 67 6 0 2.786849 1.953235 1.210409 68 6 0 2.573091 0.630743 1.962528 69 6 0 3.686576 -0.352746 1.560052 70 1 0 5.040726 0.426422 3.034036 71 1 0 2.773195 1.751170 0.139195 72 1 0 2.689504 0.810349 3.039702 73 1 0 3.574701 -1.291838 2.114484 74 1 0 4.417767 3.378798 0.942081 75 8 0 5.185989 1.578744 1.312985 76 8 0 4.081180 2.898321 2.932466 77 1 0 4.878004 3.402352 3.165309 78 8 0 1.735436 2.888471 1.448290 79 1 0 1.880940 3.263196 2.335288 80 8 0 1.283794 0.083427 1.714780 81 1 0 0.632171 0.464048 2.336647 82 6 0 6.207719 -0.593414 1.575788 83 8 0 7.333881 0.102230 1.413412 84 8 0 6.117128 -1.800936 1.509262 85 6 0 8.512825 -0.682331 1.126085 86 1 0 8.381956 -1.230808 0.190413 87 1 0 9.324470 0.038935 1.041016 88 1 0 8.702946 -1.390343 1.935819 89 6 0 -2.325633 3.797127 -2.622000 90 1 0 -1.532079 4.303502 -2.072466 91 1 0 -2.268710 4.036614 -3.685084 92 1 0 -3.308060 4.077495 -2.236599 93 19 0 -0.383380 1.483335 -0.183256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0770661 0.0385559 0.0340364 Leave Link 202 at Thu Oct 23 10:47:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.6226196364 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:47:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.96D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 791 793 805 806 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:47:49 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:47:49 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.001060 -0.003103 -0.003950 Rot= 1.000000 0.000100 -0.000069 0.000169 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83875980391 Leave Link 401 at Thu Oct 23 10:48:09 2014, MaxMem= 1048576000 cpu: 159.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06386726966 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06386726966 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-03 BMatP= 3.21D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.11D-04 MaxDP=9.38D-03 OVMax= 1.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -3496.06989207852 Delta-E= -0.006024808854 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06989207852 IErMin= 2 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 3.21D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.600D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D-01 0.106D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=1.68D-03 DE=-6.02D-03 OVMax= 1.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 1.08D+00 E= -3496.06991093660 Delta-E= -0.000018858087 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06991093660 IErMin= 2 ErrMin= 1.61D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 7.15D-05 IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 Coeff-Com: -0.478D-01 0.619D+00 0.429D+00 Coeff-En: 0.000D+00 0.413D+00 0.587D+00 Coeff: -0.196D-01 0.498D+00 0.522D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.91D-03 DE=-1.89D-05 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 1.09D+00 3.54D-01 E= -3496.06996526299 Delta-E= -0.000054326385 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06996526299 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 7.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.165D-01 0.179D+00 0.358D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.276D+00 0.724D+00 Coeff: -0.165D-01 0.178D+00 0.358D+00 0.480D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=6.62D-04 DE=-5.43D-05 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.10D+00 5.56D-01 5.78D-01 E= -3496.06998875932 Delta-E= -0.000023496334 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06998875932 IErMin= 5 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.608D-01 0.199D+00 0.320D+00 0.427D+00 Coeff: -0.646D-02 0.608D-01 0.199D+00 0.320D+00 0.427D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.52D-04 DE=-2.35D-05 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.82D-07 CP: 1.00D+00 1.10D+00 5.67D-01 6.35D-01 5.75D-01 E= -3496.06999010960 Delta-E= -0.000001350276 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06999010960 IErMin= 6 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.734D-02 0.239D-01 0.541D-01 0.179D+00 0.750D+00 Coeff: 0.164D-03-0.734D-02 0.239D-01 0.541D-01 0.179D+00 0.750D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=3.51D-05 DE=-1.35D-06 OVMax= 6.56D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.10D+00 5.72D-01 6.51D-01 6.44D-01 CP: 7.95D-01 E= -3496.06999015514 Delta-E= -0.000000045540 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06999015514 IErMin= 7 ErrMin= 2.49D-06 ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 6.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-03-0.930D-02-0.635D-03 0.807D-02 0.744D-01 0.446D+00 Coeff-Com: 0.481D+00 Coeff: 0.586D-03-0.930D-02-0.635D-03 0.807D-02 0.744D-01 0.446D+00 Coeff: 0.481D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.71D-05 DE=-4.55D-08 OVMax= 4.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.10D+00 5.72D-01 6.52D-01 6.51D-01 CP: 8.61D-01 5.81D-01 E= -3496.06999016669 Delta-E= -0.000000011554 Rises=F Damp=F DIIS: error= 9.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06999016669 IErMin= 8 ErrMin= 9.46D-07 ErrMax= 9.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.431D-02-0.368D-02-0.327D-02 0.170D-01 0.151D+00 Coeff-Com: 0.280D+00 0.563D+00 Coeff: 0.309D-03-0.431D-02-0.368D-02-0.327D-02 0.170D-01 0.151D+00 Coeff: 0.280D+00 0.563D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=9.80D-06 DE=-1.16D-08 OVMax= 1.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.10D+00 5.72D-01 6.53D-01 6.55D-01 CP: 8.73D-01 6.72D-01 6.90D-01 E= -3496.06999016763 Delta-E= -0.000000000937 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06999016763 IErMin= 9 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-04-0.901D-03-0.195D-02-0.325D-02-0.263D-02 0.143D-01 Coeff-Com: 0.832D-01 0.340D+00 0.572D+00 Coeff: 0.795D-04-0.901D-03-0.195D-02-0.325D-02-0.263D-02 0.143D-01 Coeff: 0.832D-01 0.340D+00 0.572D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.68D-06 DE=-9.37D-10 OVMax= 5.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.10D+00 5.72D-01 6.53D-01 6.56D-01 CP: 8.77D-01 6.88D-01 7.90D-01 7.02D-01 E= -3496.06999016804 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06999016804 IErMin=10 ErrMin= 7.65D-08 ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-05 0.866D-04-0.580D-03-0.137D-02-0.364D-02-0.114D-01 Coeff-Com: 0.930D-02 0.116D+00 0.311D+00 0.581D+00 Coeff: 0.305D-05 0.866D-04-0.580D-03-0.137D-02-0.364D-02-0.114D-01 Coeff: 0.930D-02 0.116D+00 0.311D+00 0.581D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.26D-09 MaxDP=5.53D-07 DE=-4.15D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -3496.06999017 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0075 KE= 3.469999868874D+03 PE=-2.698728157081D+04 EE= 1.061358909213D+04 Leave Link 502 at Thu Oct 23 10:53:15 2014, MaxMem= 1048576000 cpu: 2436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:53:16 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:53:16 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:54:51 2014, MaxMem= 1048576000 cpu: 758.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.23759012D-02-3.65271290D-02 1.90078622D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191305 -0.000170364 -0.001359350 2 6 -0.000022496 -0.001801293 -0.001166564 3 6 0.000070188 0.001032904 0.001534067 4 6 0.000423543 0.000001972 0.000235530 5 6 0.000529666 0.000137212 0.000183238 6 1 -0.000244810 0.000265172 -0.000071768 7 1 -0.000282718 -0.000045589 -0.000034408 8 1 -0.000158692 -0.000039176 0.000128228 9 1 0.000704963 -0.000377449 0.000029284 10 8 0.000419066 -0.000004763 -0.000271077 11 8 -0.001289656 0.002504799 -0.001143056 12 8 -0.001381866 -0.000608971 0.000113737 13 1 0.001071398 0.000407046 -0.000819932 14 8 -0.000376652 -0.000472203 0.000110857 15 1 0.000100692 0.000078369 0.000055492 16 6 -0.000517682 0.000779541 0.000327106 17 8 0.000261534 -0.000293140 0.000894849 18 8 -0.000256799 -0.000580851 -0.000395307 19 6 -0.000010988 0.000348892 -0.000169054 20 1 0.000049218 -0.000087211 -0.000041582 21 1 -0.000097726 -0.000080965 -0.000040197 22 1 -0.000001194 -0.000014954 0.000021094 23 6 0.000806873 0.000594555 0.000612042 24 6 0.000855564 -0.001063179 0.000338627 25 6 -0.000516985 0.000344757 0.000116017 26 6 0.000336713 0.000029189 -0.000208256 27 6 0.000243764 -0.000687304 0.000911509 28 1 -0.000328900 -0.000414205 -0.000369241 29 1 0.000164607 -0.000013499 0.000068140 30 1 -0.000100287 -0.000314897 0.000148437 31 1 0.000001450 0.000230271 -0.000173209 32 1 -0.000135220 -0.000064411 0.000388535 33 8 -0.000184629 0.000959518 -0.000524383 34 8 0.000761748 -0.000080055 0.000802867 35 8 0.000363869 0.000361916 -0.000214932 36 1 -0.000170581 0.000324492 0.000249820 37 8 0.000346220 -0.000299197 0.000390554 38 1 -0.000360465 0.000217646 -0.000233735 39 6 -0.000377357 -0.000700611 -0.000290406 40 8 -0.000032142 0.000953410 0.000197937 41 8 0.000143271 -0.000182215 0.000075959 42 6 0.000077169 0.000251481 -0.000328167 43 6 0.000059026 -0.000438785 0.000323599 44 6 -0.000197497 -0.000136858 0.000183226 45 6 0.000235237 0.000221149 -0.000484793 46 6 -0.000991754 0.000382557 0.000630237 47 1 0.000053971 0.000059286 -0.000055124 48 1 0.000066020 -0.000019306 0.000157678 49 1 0.000094964 -0.000293650 -0.000049768 50 1 -0.000134362 0.000112590 -0.000339053 51 1 -0.000621006 -0.000037189 0.000474466 52 8 -0.000450232 0.000074544 -0.000109613 53 8 0.000073977 0.000590225 -0.000494833 54 8 -0.000036526 0.000079161 0.000137202 55 1 -0.000107916 -0.000087075 -0.000181459 56 8 0.000284059 -0.000553991 0.000021695 57 1 0.000035483 0.000160341 -0.000041468 58 6 -0.000302419 -0.000979023 -0.000081223 59 8 -0.000586837 0.000931320 0.001204219 60 8 0.000501323 -0.000251404 -0.000369892 61 6 0.000052344 0.000031259 -0.000127821 62 1 -0.000031320 -0.000077697 0.000017901 63 1 -0.000084601 0.000025112 0.000031188 64 1 0.000095009 -0.000245870 -0.000082010 65 6 0.000389006 0.000173863 -0.000032999 66 6 0.000100768 -0.000197066 -0.000352361 67 6 -0.001033488 0.000425717 0.000071291 68 6 -0.000099906 0.000453565 -0.000197438 69 6 -0.000127802 -0.000591391 -0.000472685 70 1 0.000032892 0.000086645 0.000026090 71 1 -0.000025601 -0.000058328 0.000055670 72 1 0.000094794 0.000045711 0.000096514 73 1 -0.000162906 -0.000182016 -0.000180391 74 1 0.000066742 0.000104297 -0.000107150 75 8 -0.000053975 0.000224178 0.000521920 76 8 0.000341025 -0.000058742 0.000226927 77 1 -0.000157627 -0.000082111 -0.000064804 78 8 0.000850674 -0.000362624 -0.000221355 79 1 -0.000070756 -0.000027572 -0.000229757 80 8 -0.000627238 -0.000027256 -0.000109544 81 1 0.000544624 -0.000320193 -0.000305554 82 6 -0.000443898 0.000104858 0.000188258 83 8 0.000815946 -0.000224210 -0.000191375 84 8 0.000091722 -0.000102772 -0.000012717 85 6 -0.000590789 0.000270378 0.000126050 86 1 0.000088031 -0.000049572 -0.000041289 87 1 0.000010644 0.000049947 -0.000005281 88 1 0.000062027 -0.000038608 0.000016662 89 6 0.000373647 -0.000703844 -0.000163974 90 1 -0.000009724 0.000039245 0.000065738 91 1 -0.000011520 0.000030921 0.000084917 92 1 -0.000071369 0.000119006 0.000100998 93 19 0.000924749 -0.000075359 0.000263988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504799 RMS 0.000450808 Leave Link 716 at Thu Oct 23 10:54:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007589981 RMS 0.000573988 Search for a local minimum. Step number 51 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57399D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 DE= -2.19D-04 DEPred=-1.83D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.3675D+00 7.7395D-01 Trust test= 1.19D+00 RLast= 2.58D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 ITU= 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 ITU= -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00153 0.00194 0.00259 0.00309 0.00352 Eigenvalues --- 0.00361 0.00394 0.00548 0.00573 0.00634 Eigenvalues --- 0.00750 0.01001 0.01021 0.01163 0.01235 Eigenvalues --- 0.01318 0.01394 0.01431 0.01500 0.01511 Eigenvalues --- 0.01524 0.01528 0.01552 0.01569 0.01612 Eigenvalues --- 0.01652 0.01705 0.01714 0.01754 0.01809 Eigenvalues --- 0.01932 0.01991 0.02054 0.02148 0.02228 Eigenvalues --- 0.02235 0.02500 0.02755 0.02832 0.03067 Eigenvalues --- 0.03101 0.03287 0.03470 0.03568 0.03608 Eigenvalues --- 0.03689 0.03757 0.03917 0.04034 0.04353 Eigenvalues --- 0.04389 0.04435 0.04466 0.04550 0.04749 Eigenvalues --- 0.04790 0.04829 0.04885 0.04994 0.05007 Eigenvalues --- 0.05112 0.05212 0.05272 0.05361 0.05452 Eigenvalues --- 0.05546 0.05610 0.05661 0.05740 0.05827 Eigenvalues --- 0.05943 0.06105 0.06239 0.06274 0.06376 Eigenvalues --- 0.06514 0.06565 0.06599 0.06647 0.06819 Eigenvalues --- 0.06920 0.07099 0.07184 0.07282 0.07364 Eigenvalues --- 0.07397 0.07525 0.07661 0.07781 0.07899 Eigenvalues --- 0.08229 0.08343 0.08667 0.08738 0.09023 Eigenvalues --- 0.09131 0.09634 0.09985 0.10171 0.10205 Eigenvalues --- 0.10326 0.10334 0.10361 0.10419 0.10778 Eigenvalues --- 0.10783 0.10827 0.10873 0.11457 0.11770 Eigenvalues --- 0.11996 0.12179 0.13444 0.13851 0.14255 Eigenvalues --- 0.15087 0.15196 0.15383 0.15612 0.15749 Eigenvalues --- 0.15834 0.15885 0.15919 0.15948 0.15978 Eigenvalues --- 0.15993 0.15998 0.16002 0.16010 0.16015 Eigenvalues --- 0.16019 0.16027 0.16032 0.16065 0.16114 Eigenvalues --- 0.16137 0.16269 0.16316 0.16528 0.16751 Eigenvalues --- 0.16888 0.17559 0.17858 0.17998 0.18302 Eigenvalues --- 0.18942 0.19434 0.19487 0.19709 0.19847 Eigenvalues --- 0.20371 0.20731 0.21167 0.21792 0.22467 Eigenvalues --- 0.22527 0.23380 0.23781 0.23984 0.24097 Eigenvalues --- 0.24286 0.24670 0.24752 0.24863 0.24897 Eigenvalues --- 0.24960 0.25001 0.25132 0.25267 0.25467 Eigenvalues --- 0.25775 0.26117 0.26363 0.26390 0.26576 Eigenvalues --- 0.26756 0.27200 0.27320 0.27553 0.28143 Eigenvalues --- 0.28508 0.28801 0.29117 0.29547 0.29727 Eigenvalues --- 0.30742 0.31161 0.31198 0.31402 0.31475 Eigenvalues --- 0.31500 0.31526 0.31561 0.31615 0.31652 Eigenvalues --- 0.31722 0.31728 0.31792 0.31926 0.31973 Eigenvalues --- 0.31999 0.32076 0.32117 0.32151 0.32513 Eigenvalues --- 0.33238 0.33312 0.33541 0.33609 0.33922 Eigenvalues --- 0.33986 0.34129 0.34170 0.34204 0.34228 Eigenvalues --- 0.34241 0.34367 0.34380 0.34390 0.34467 Eigenvalues --- 0.37291 0.37890 0.38251 0.38849 0.39615 Eigenvalues --- 0.40054 0.40845 0.41175 0.41539 0.41973 Eigenvalues --- 0.42291 0.43099 0.43327 0.43392 0.43639 Eigenvalues --- 0.43702 0.43892 0.44325 0.44505 0.44547 Eigenvalues --- 0.44711 0.45114 0.45526 0.45810 0.45846 Eigenvalues --- 0.46030 0.46428 0.46961 0.49476 0.51002 Eigenvalues --- 0.52161 0.52867 0.54315 0.54604 0.55725 Eigenvalues --- 0.56612 0.56902 0.57632 0.57734 0.57873 Eigenvalues --- 0.58014 0.58221 0.59523 0.64925 0.76813 Eigenvalues --- 0.92715 0.97418 0.98164 0.99051 1.01331 Eigenvalues --- 1.56418 2.03219 8.12421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 RFO step: Lambda=-1.36905089D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.21D-04 SmlDif= 1.00D-05 RMS Error= 0.9562723126D-03 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.25744 0.12891 -0.38635 Iteration 1 RMS(Cart)= 0.04062154 RMS(Int)= 0.00057555 Iteration 2 RMS(Cart)= 0.00165778 RMS(Int)= 0.00005209 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00005209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005209 ITry= 1 IFail=0 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 -0.00008 0.00055 -0.00005 0.00052 2.53343 R2 2.57600 -0.00008 -0.00024 0.00066 0.00042 2.57642 R3 2.83289 -0.00023 0.00056 -0.00045 0.00012 2.83301 R4 2.89013 0.00113 -0.00190 -0.00056 -0.00246 2.88767 R5 2.06051 0.00024 0.00006 0.00155 0.00161 2.06213 R6 2.73581 -0.00020 0.00006 0.00003 0.00008 2.73589 R7 2.64426 -0.00004 -0.00111 -0.00361 -0.00473 2.63953 R8 2.90278 0.00016 -0.00014 0.00158 0.00143 2.90421 R9 2.08139 0.00016 -0.00024 -0.00007 -0.00032 2.08108 R10 2.67195 -0.00022 -0.00006 0.00033 0.00027 2.67222 R11 2.84013 -0.00020 -0.00051 0.00038 -0.00013 2.84000 R12 2.07466 0.00014 -0.00021 0.00043 0.00022 2.07488 R13 2.69755 0.00048 0.00000 -0.00108 -0.00107 2.69647 R14 2.04574 0.00013 -0.00045 0.00025 -0.00020 2.04554 R15 2.72104 -0.00119 0.00040 -0.00013 0.00027 2.72132 R16 1.83395 0.00111 -0.00099 -0.00075 -0.00174 1.83221 R17 1.83605 -0.00011 0.00010 -0.00006 0.00004 1.83609 R18 2.50979 0.00070 -0.00111 -0.00074 -0.00185 2.50794 R19 2.31792 -0.00030 -0.00009 0.00062 0.00053 2.31845 R20 2.73369 -0.00019 0.00019 0.00091 0.00110 2.73479 R21 2.06432 -0.00010 0.00016 -0.00020 -0.00004 2.06428 R22 2.06069 0.00012 0.00010 0.00020 0.00030 2.06099 R23 2.06033 0.00002 -0.00022 -0.00024 -0.00046 2.05987 R24 2.90301 0.00042 0.00057 -0.00064 -0.00004 2.90297 R25 2.07343 0.00045 -0.00097 -0.00033 -0.00130 2.07213 R26 2.68126 0.00051 0.00070 0.00234 0.00307 2.68433 R27 2.89261 -0.00044 0.00154 0.00069 0.00223 2.89484 R28 2.92350 -0.00067 0.00108 0.00236 0.00343 2.92693 R29 2.06898 0.00039 -0.00063 -0.00017 -0.00080 2.06819 R30 2.69144 0.00122 -0.00142 -0.00242 -0.00384 2.68760 R31 2.63856 -0.00001 0.00093 0.00199 0.00292 2.64148 R32 2.93317 -0.00010 -0.00068 -0.00153 -0.00224 2.93093 R33 2.07953 0.00005 0.00039 0.00068 0.00107 2.08061 R34 2.67192 -0.00031 -0.00012 -0.00118 -0.00131 2.67061 R35 2.89707 0.00021 -0.00198 -0.00203 -0.00401 2.89306 R36 2.07928 -0.00007 0.00052 0.00044 0.00096 2.08024 R37 2.68324 0.00012 -0.00027 -0.00107 -0.00133 2.68191 R38 2.06798 0.00013 0.00000 0.00010 0.00010 2.06808 R39 2.72180 -0.00007 -0.00044 -0.00226 -0.00270 2.71910 R40 1.85325 -0.00019 0.00046 0.00056 0.00102 1.85427 R41 1.83528 -0.00019 -0.00012 0.00009 -0.00003 1.83525 R42 2.54875 0.00056 -0.00016 -0.00099 -0.00115 2.54759 R43 2.28349 -0.00021 -0.00011 -0.00011 -0.00022 2.28328 R44 2.74169 -0.00056 0.00089 0.00122 0.00211 2.74380 R45 2.91370 -0.00034 0.00090 -0.00012 0.00078 2.91448 R46 2.08278 0.00006 -0.00013 -0.00001 -0.00014 2.08264 R47 2.69419 -0.00115 -0.00009 -0.00123 -0.00132 2.69287 R48 2.89957 -0.00113 0.00061 -0.00053 0.00008 2.89965 R49 2.91282 -0.00014 0.00021 -0.00045 -0.00024 2.91258 R50 2.05085 0.00077 -0.00097 0.00096 -0.00001 2.05084 R51 2.73377 -0.00055 -0.00045 -0.00082 -0.00127 2.73250 R52 2.65590 -0.00060 -0.00076 -0.00124 -0.00200 2.65390 R53 2.95180 -0.00008 -0.00025 -0.00096 -0.00120 2.95059 R54 2.08034 0.00012 -0.00020 0.00002 -0.00019 2.08015 R55 2.67968 -0.00010 0.00004 -0.00014 -0.00010 2.67958 R56 2.89518 0.00077 0.00048 0.00121 0.00169 2.89687 R57 2.07419 0.00015 -0.00020 0.00017 -0.00002 2.07417 R58 2.69650 0.00013 -0.00005 -0.00029 -0.00034 2.69617 R59 2.05716 0.00034 -0.00013 0.00075 0.00061 2.05777 R60 2.71341 -0.00124 -0.00054 -0.00239 -0.00293 2.71047 R61 1.84095 -0.00022 0.00022 0.00004 0.00026 1.84122 R62 1.83409 -0.00011 0.00004 -0.00023 -0.00019 1.83390 R63 2.57128 0.00080 0.00105 0.00371 0.00476 2.57604 R64 2.27700 -0.00003 -0.00043 -0.00085 -0.00128 2.27572 R65 6.87183 -0.00017 -0.01999 -0.06345 -0.08345 6.78838 R66 2.73564 -0.00006 0.00045 0.00022 0.00067 2.73631 R67 2.06786 -0.00004 -0.00022 -0.00022 -0.00045 2.06741 R68 2.06092 0.00004 0.00015 0.00022 0.00036 2.06128 R69 2.06041 0.00016 -0.00025 0.00026 0.00001 2.06043 R70 2.90412 0.00052 -0.00097 -0.00010 -0.00107 2.90305 R71 2.08022 0.00004 -0.00005 0.00002 -0.00003 2.08019 R72 2.69941 -0.00018 0.00048 0.00136 0.00183 2.70124 R73 2.89491 -0.00001 0.00034 0.00034 0.00068 2.89559 R74 2.89789 0.00033 -0.00047 -0.00045 -0.00093 2.89696 R75 2.06990 0.00016 -0.00012 0.00030 0.00018 2.07007 R76 2.66911 -0.00035 0.00037 0.00064 0.00101 2.67013 R77 2.67200 0.00011 -0.00030 -0.00107 -0.00136 2.67064 R78 2.90327 0.00020 -0.00062 -0.00017 -0.00078 2.90249 R79 2.06016 -0.00004 0.00037 0.00000 0.00037 2.06053 R80 2.69690 -0.00090 0.00058 0.00081 0.00139 2.69829 R81 2.90864 0.00003 0.00017 0.00045 0.00062 2.90925 R82 2.07536 0.00011 0.00006 0.00055 0.00061 2.07597 R83 2.68795 0.00028 -0.00062 -0.00054 -0.00117 2.68678 R84 2.07165 0.00008 0.00017 0.00064 0.00081 2.07245 R85 1.83527 -0.00019 0.00015 -0.00010 0.00005 1.83531 R86 1.84028 -0.00023 0.00006 -0.00012 -0.00006 1.84022 R87 1.84788 -0.00068 0.00071 0.00039 0.00110 1.84898 R88 2.52017 0.00035 0.00002 0.00057 0.00059 2.52076 R89 2.29175 0.00009 -0.00006 0.00001 -0.00005 2.29170 R90 2.73064 -0.00050 0.00056 0.00073 0.00129 2.73193 R91 2.06442 0.00005 -0.00007 -0.00010 -0.00016 2.06426 R92 2.05818 0.00004 -0.00006 -0.00005 -0.00011 2.05807 R93 2.06413 0.00005 -0.00006 -0.00009 -0.00014 2.06398 R94 2.05983 0.00004 0.00008 -0.00010 -0.00002 2.05981 R95 2.06209 -0.00008 0.00006 -0.00029 -0.00023 2.06186 R96 2.06344 0.00013 -0.00018 0.00007 -0.00010 2.06334 A1 2.17864 0.00071 0.00010 0.00002 0.00009 2.17873 A2 2.18959 -0.00097 0.00052 0.00276 0.00329 2.19287 A3 1.90699 0.00026 -0.00048 -0.00237 -0.00284 1.90415 A4 1.93845 0.00045 -0.00265 -0.00280 -0.00546 1.93300 A5 1.94456 0.00001 -0.00089 -0.00194 -0.00287 1.94169 A6 1.90707 0.00004 -0.00162 0.00302 0.00141 1.90848 A7 1.90243 -0.00028 0.00216 0.00050 0.00265 1.90508 A8 1.97244 -0.00008 0.00044 -0.00036 0.00004 1.97248 A9 1.79465 -0.00019 0.00303 0.00187 0.00491 1.79956 A10 1.92611 0.00006 0.00002 -0.00148 -0.00149 1.92462 A11 1.87016 0.00001 0.00010 0.00113 0.00124 1.87140 A12 1.93729 -0.00016 0.00074 0.00064 0.00138 1.93867 A13 1.90345 -0.00004 -0.00099 -0.00061 -0.00160 1.90185 A14 1.87581 0.00034 -0.00117 0.00109 -0.00008 1.87573 A15 1.95132 -0.00021 0.00129 -0.00085 0.00043 1.95175 A16 1.91815 -0.00032 -0.00054 0.00060 0.00005 1.91820 A17 1.87952 0.00001 -0.00029 -0.00101 -0.00130 1.87822 A18 1.93918 0.00024 0.00058 0.00123 0.00181 1.94098 A19 1.90314 0.00020 -0.00003 0.00025 0.00023 1.90338 A20 1.87591 0.00007 -0.00099 -0.00177 -0.00275 1.87316 A21 1.94789 -0.00020 0.00125 0.00072 0.00197 1.94986 A22 2.10525 0.00002 -0.00025 0.00028 0.00002 2.10527 A23 2.10134 0.00014 -0.00019 0.00011 -0.00007 2.10126 A24 2.07608 -0.00016 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3.08492 0.00008 0.00614 0.00181 0.00794 3.09286 D108 -1.12686 0.00002 0.00465 0.00255 0.00719 -1.11967 D109 -1.10528 -0.00004 -0.00473 0.01545 0.01068 -1.09460 D110 2.92963 -0.00041 -0.00467 0.01584 0.01120 2.94083 D111 0.94981 -0.00030 -0.00338 0.01616 0.01278 0.96259 D112 1.87487 -0.00002 -0.00522 -0.01533 -0.02053 1.85434 D113 -2.43783 0.00030 -0.00488 -0.01325 -0.01814 -2.45598 D114 -0.29892 0.00053 -0.00769 -0.01613 -0.02383 -0.32275 D115 3.06697 -0.00011 0.00408 0.00499 0.00907 3.07604 D116 -0.07988 -0.00010 0.00255 0.00564 0.00819 -0.07169 D117 -3.07718 -0.00003 0.00647 0.01883 0.02531 -3.05187 D118 -0.99623 -0.00001 0.00686 0.01957 0.02643 -0.96980 D119 1.11337 0.00008 0.00663 0.01947 0.02609 1.13946 D120 2.71734 0.00092 0.00207 0.01008 0.01214 2.72948 D121 0.74169 0.00002 0.00348 0.00970 0.01317 0.75486 D122 -1.39288 0.00004 0.00448 0.01162 0.01609 -1.37679 D123 0.65245 0.00065 0.00192 0.00704 0.00896 0.66142 D124 -1.32320 -0.00024 0.00333 0.00666 0.00999 -1.31320 D125 2.82542 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D143 -2.95960 -0.00021 -0.00293 -0.00494 -0.00787 -2.96747 D144 -0.87991 0.00002 -0.00292 -0.00565 -0.00855 -0.88846 D145 -2.95644 -0.00030 -0.00225 -0.00505 -0.00729 -2.96373 D146 1.21648 -0.00033 -0.00264 -0.00584 -0.00847 1.20801 D147 -2.92642 0.00069 -0.00316 -0.00362 -0.00678 -2.93320 D148 1.28023 0.00037 -0.00249 -0.00302 -0.00551 1.27472 D149 -0.83003 0.00033 -0.00288 -0.00382 -0.00669 -0.83672 D150 0.33043 0.00012 0.00346 0.00949 0.01295 0.34338 D151 -1.79232 -0.00029 0.00339 0.00961 0.01300 -1.77931 D152 2.41532 0.00010 0.00402 0.00778 0.01180 2.42712 D153 -2.24044 -0.00110 -0.00383 0.00580 0.00196 -2.23847 D154 -0.12486 -0.00044 -0.00319 0.00607 0.00288 -0.12198 D155 1.91660 -0.00110 -0.00360 0.00819 0.00459 1.92119 D156 0.28229 -0.00030 0.00241 0.00257 0.00498 0.28728 D157 2.32657 -0.00020 0.00266 0.00301 0.00567 2.33224 D158 -1.82952 -0.00052 0.00334 0.00357 0.00691 -1.82262 D159 2.34059 -0.00002 0.00171 0.00190 0.00361 2.34420 D160 -1.89832 0.00007 0.00196 0.00234 0.00430 -1.89402 D161 0.22877 -0.00024 0.00264 0.00290 0.00554 0.23431 D162 -1.84784 -0.00002 0.00219 0.00289 0.00509 -1.84276 D163 0.19644 0.00008 0.00244 0.00334 0.00577 0.20221 D164 2.32353 -0.00024 0.00312 0.00389 0.00701 2.33054 D165 0.87920 0.00009 0.00335 0.00987 0.01323 0.89242 D166 3.03492 -0.00010 0.00322 0.00828 0.01149 3.04641 D167 -1.18383 0.00001 0.00333 0.00918 0.01252 -1.17131 D168 -1.29835 -0.00024 -0.00487 -0.00260 -0.00747 -1.30582 D169 0.72555 0.00002 -0.00292 -0.00174 -0.00468 0.72088 D170 2.85344 -0.00007 -0.00293 -0.00207 -0.00502 2.84842 D171 2.96411 -0.00019 -0.00520 -0.00391 -0.00910 2.95501 D172 -1.29517 0.00007 -0.00324 -0.00306 -0.00631 -1.30148 D173 0.83272 -0.00002 -0.00326 -0.00339 -0.00665 0.82607 D174 0.87955 -0.00025 -0.00533 -0.00399 -0.00931 0.87024 D175 2.90346 0.00001 -0.00337 -0.00314 -0.00652 2.89694 D176 -1.25184 -0.00008 -0.00339 -0.00347 -0.00687 -1.25870 D177 -1.30784 -0.00003 -0.00418 -0.01131 -0.01550 -1.32334 D178 2.82902 0.00021 -0.00425 -0.01111 -0.01536 2.81365 D179 0.77300 -0.00020 -0.00387 -0.01057 -0.01443 0.75857 D180 -3.01742 -0.00005 -0.00209 -0.00224 -0.00432 -3.02174 D181 -0.96447 -0.00009 -0.00261 0.00012 -0.00250 -0.96696 D182 1.20981 -0.00047 -0.00142 -0.00293 -0.00435 1.20547 D183 0.85208 0.00119 0.01643 0.06128 0.07804 0.93012 D184 -2.30717 0.00048 0.01585 0.05392 0.07016 -2.23702 D185 2.11965 -0.00128 0.00934 0.03718 0.04580 2.16545 D186 1.25824 0.00002 0.00364 0.00412 0.00776 1.26600 D187 -2.97966 0.00008 0.00414 0.00540 0.00954 -2.97012 D188 -0.88862 0.00022 0.00257 0.00489 0.00746 -0.88116 D189 -3.03010 -0.00072 -0.00117 0.00132 0.00016 -3.02994 D190 1.10756 0.00035 -0.00078 0.00019 -0.00059 1.10697 D191 -0.96867 -0.00007 -0.00009 0.00167 0.00158 -0.96709 D192 1.14579 -0.00072 -0.00145 0.00216 0.00071 1.14650 D193 -0.99974 0.00036 -0.00106 0.00102 -0.00004 -0.99977 D194 -3.07596 -0.00007 -0.00038 0.00250 0.00213 -3.07383 D195 -0.99279 -0.00070 -0.00014 0.00485 0.00472 -0.98808 D196 -3.13833 0.00038 0.00025 0.00372 0.00397 -3.13435 D197 1.06863 -0.00005 0.00094 0.00520 0.00614 1.07477 D198 0.99283 -0.00038 0.00288 0.00290 0.00578 0.99861 D199 -1.09641 -0.00028 0.00268 0.00243 0.00512 -1.09129 D200 -3.13224 -0.00021 0.00240 0.00334 0.00574 -3.12649 D201 2.72859 -0.00005 0.00688 0.02872 0.03559 2.76418 D202 -0.46707 -0.00006 0.00980 0.03354 0.04334 -0.42373 D203 -1.50466 -0.00002 0.00768 0.03197 0.03965 -1.46501 D204 1.58286 -0.00002 0.01060 0.03679 0.04740 1.63026 D205 0.56368 0.00003 0.00787 0.02956 0.03743 0.60110 D206 -2.63198 0.00003 0.01079 0.03438 0.04517 -2.58681 D207 2.98942 -0.00006 -0.00019 0.00214 0.00195 2.99137 D208 0.92951 0.00001 -0.00011 0.00281 0.00271 0.93222 D209 -1.10729 0.00016 0.00023 0.00351 0.00374 -1.10355 D210 0.96674 0.00001 0.00063 0.00317 0.00380 0.97054 D211 -1.09317 0.00008 0.00071 0.00384 0.00455 -1.08861 D212 -3.12996 0.00023 0.00105 0.00454 0.00558 -3.12438 D213 -1.19012 0.00007 -0.00010 0.00400 0.00391 -1.18621 D214 3.03316 0.00014 -0.00002 0.00468 0.00466 3.03782 D215 0.99636 0.00029 0.00031 0.00538 0.00569 1.00206 D216 -0.95954 0.00004 -0.00206 -0.00438 -0.00642 -0.96596 D217 -3.05308 0.00007 -0.00122 -0.00394 -0.00515 -3.05824 D218 1.11916 0.00013 -0.00159 -0.00461 -0.00619 1.11297 D219 -2.97247 0.00000 -0.00096 -0.00356 -0.00453 -2.97699 D220 -0.86623 0.00009 -0.00092 -0.00185 -0.00277 -0.86900 D221 1.17996 -0.00005 -0.00037 -0.00174 -0.00211 1.17786 D222 -1.03400 -0.00011 0.00082 0.00111 0.00193 -1.03208 D223 0.98559 -0.00005 0.00115 0.00170 0.00286 0.98845 D224 3.09540 0.00019 0.00099 0.00385 0.00484 3.10024 D225 1.02069 -0.00012 0.00052 0.00040 0.00093 1.02162 D226 3.04029 -0.00006 0.00086 0.00099 0.00186 3.04214 D227 -1.13309 0.00018 0.00070 0.00314 0.00384 -1.12925 D228 3.06225 -0.00011 -0.00002 -0.00020 -0.00022 3.06203 D229 -1.20134 -0.00005 0.00032 0.00039 0.00071 -1.20063 D230 0.90847 0.00019 0.00015 0.00254 0.00269 0.91116 D231 -0.81918 0.00002 -0.00069 -0.00086 -0.00155 -0.82073 D232 1.33615 -0.00001 0.00052 0.00114 0.00166 1.33780 D233 -2.87830 0.00005 -0.00008 0.00021 0.00012 -2.87818 D234 -1.00577 -0.00025 0.00003 -0.00638 -0.00635 -1.01212 D235 1.03581 0.00006 -0.00099 -0.00364 -0.00463 1.03118 D236 3.10474 0.00018 -0.00216 -0.00398 -0.00614 3.09860 D237 -3.05254 -0.00026 -0.00053 -0.00703 -0.00756 -3.06010 D238 -1.01096 0.00006 -0.00155 -0.00429 -0.00584 -1.01680 D239 1.05796 0.00017 -0.00272 -0.00463 -0.00735 1.05062 D240 1.15299 -0.00030 -0.00066 -0.00721 -0.00787 1.14512 D241 -3.08861 0.00002 -0.00169 -0.00446 -0.00615 -3.09476 D242 -1.01969 0.00013 -0.00285 -0.00481 -0.00766 -1.02735 D243 -1.50328 -0.00020 0.00568 0.01146 0.01714 -1.48614 D244 2.65218 -0.00002 0.00603 0.01283 0.01886 2.67104 D245 0.60333 -0.00003 0.00580 0.01321 0.01901 0.62234 D246 3.09553 -0.00002 0.00247 0.00479 0.00725 3.10278 D247 0.00961 -0.00003 -0.00059 -0.00031 -0.00089 0.00872 D248 1.06955 0.00004 0.00045 0.00133 0.00178 1.07133 D249 -3.12770 0.00000 0.00049 0.00098 0.00147 -3.12623 D250 -1.03771 -0.00005 0.00064 0.00088 0.00153 -1.03619 Item Value Threshold Converged? Maximum Force 0.007590 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.253166 0.001800 NO RMS Displacement 0.040791 0.001200 NO Predicted change in Energy=-2.323680D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:54:51 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.353720 -0.079200 2.362857 2 6 0 -4.309461 -0.498863 0.177810 3 6 0 -5.540532 0.243436 0.695993 4 6 0 -5.816113 -0.138597 2.158864 5 6 0 -4.551357 -0.029165 2.963240 6 1 0 -6.395347 -0.070767 0.076852 7 1 0 -6.554837 0.571076 2.554091 8 1 0 -4.621956 0.123012 4.032617 9 1 0 -4.500210 -1.571811 0.121413 10 8 0 -3.159867 -0.264739 1.026141 11 8 0 -3.918068 0.051230 -1.044977 12 8 0 -5.346068 1.643394 0.652213 13 1 0 -5.133373 1.862554 -0.267993 14 8 0 -6.270810 -1.487079 2.263393 15 1 0 -7.202890 -1.517040 1.990684 16 6 0 -2.037968 0.231106 3.010929 17 8 0 -1.733123 -0.218761 4.221717 18 8 0 -1.222920 0.937586 2.426297 19 6 0 -2.464159 -1.252900 4.922074 20 1 0 -3.167491 -0.791456 5.618969 21 1 0 -2.992302 -1.907494 4.227781 22 1 0 -1.709514 -1.809228 5.478120 23 6 0 -2.624306 0.093189 -2.981905 24 6 0 -1.284947 -1.305377 -1.461654 25 6 0 -2.133940 -2.531691 -1.879198 26 6 0 -3.546603 -2.118408 -2.368195 27 6 0 -3.817069 -0.612350 -2.319038 28 1 0 -2.492018 -0.278591 -4.004962 29 1 0 -2.255180 -3.118529 -0.955541 30 1 0 -3.556962 -2.353479 -3.443571 31 1 0 -4.730781 -0.406626 -2.885145 32 1 0 -1.561772 -1.079620 -0.427151 33 8 0 -1.435738 -0.120720 -2.234021 34 8 0 0.085340 -1.570817 -1.385957 35 8 0 -1.550719 -3.323165 -2.894400 36 1 0 -0.718044 -3.707226 -2.545147 37 8 0 -4.603819 -2.792927 -1.703770 38 1 0 -4.521752 -3.741141 -1.896981 39 6 0 -2.921014 1.590365 -3.112659 40 8 0 -2.083279 2.394088 -2.427328 41 8 0 -3.845426 1.989812 -3.780335 42 6 0 1.790480 -0.402166 -2.681497 43 6 0 2.630437 -1.103596 -0.510683 44 6 0 2.990742 -2.385875 -1.286220 45 6 0 1.880154 -2.815154 -2.296289 46 6 0 0.907281 -1.661001 -2.563526 47 1 0 2.665902 -0.673068 -3.293740 48 1 0 3.107350 -3.184330 -0.537511 49 1 0 2.398368 -3.049462 -3.235057 50 1 0 0.312288 -1.823857 -3.460870 51 1 0 1.822614 -1.310340 0.183913 52 8 0 2.216677 -0.021579 -1.376065 53 8 0 3.768400 -0.631998 0.163806 54 8 0 4.184984 -2.201639 -2.028172 55 1 0 4.842275 -1.850400 -1.400544 56 8 0 1.103105 -3.927869 -1.856203 57 1 0 1.629603 -4.735740 -1.965454 58 6 0 1.119418 0.772775 -3.405137 59 8 0 1.392778 2.031745 -2.959568 60 8 0 0.354804 0.598091 -4.318968 61 6 0 2.771445 2.456030 -2.833292 62 1 0 3.188197 2.615161 -3.832237 63 1 0 2.739971 3.407957 -2.301639 64 1 0 3.366519 1.734675 -2.272618 65 6 0 5.031293 0.305205 1.936401 66 6 0 4.192758 2.524173 1.561002 67 6 0 2.809419 1.966953 1.206055 68 6 0 2.584257 0.650561 1.964672 69 6 0 3.689300 -0.344783 1.566848 70 1 0 5.055884 0.435843 3.029133 71 1 0 2.792686 1.758650 0.135880 72 1 0 2.701332 0.833903 3.041472 73 1 0 3.571340 -1.277356 2.131767 74 1 0 4.449926 3.379047 0.926152 75 8 0 5.203185 1.572294 1.297477 76 8 0 4.119682 2.906876 2.919475 77 1 0 4.923461 3.402002 3.147581 78 8 0 1.765484 2.912775 1.439391 79 1 0 1.915147 3.291723 2.323866 80 8 0 1.292129 0.111545 1.717010 81 1 0 0.636721 0.510556 2.324111 82 6 0 6.210963 -0.602080 1.571567 83 8 0 7.346687 0.085984 1.444834 84 8 0 6.109142 -1.806002 1.467233 85 6 0 8.521850 -0.702740 1.150088 86 1 0 8.398102 -1.220211 0.196067 87 1 0 9.341730 0.012296 1.098891 88 1 0 8.692445 -1.437147 1.940324 89 6 0 -2.324726 3.811363 -2.630338 90 1 0 -1.523785 4.322373 -2.096048 91 1 0 -2.287395 4.046296 -3.695179 92 1 0 -3.301652 4.087903 -2.228687 93 19 0 -0.347151 1.528505 -0.214155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0774299 0.0384756 0.0341600 Leave Link 202 at Thu Oct 23 10:54:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9413.9842852778 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:54:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.97D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 789 790 792 798 804 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:54:54 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:54:54 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.003283 0.004541 -0.003960 Rot= 0.999999 0.000860 0.000134 0.000577 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83825145739 Leave Link 401 at Thu Oct 23 10:55:15 2014, MaxMem= 1048576000 cpu: 160.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05781295173 DIIS: error= 1.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05781295173 IErMin= 1 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-03 BMatP= 6.43D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.57D-04 MaxDP=1.35D-02 OVMax= 1.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 1.00D+00 E= -3496.07001845925 Delta-E= -0.012205507517 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07001845925 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 6.43D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.549D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=2.59D-03 DE=-1.22D-02 OVMax= 3.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 1.06D+00 E= -3496.07001724373 Delta-E= 0.000001215523 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07001845925 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 1.63D-04 IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01 Coeff-Com: -0.488D-01 0.633D+00 0.416D+00 Coeff-En: 0.000D+00 0.502D+00 0.498D+00 Coeff: -0.183D-01 0.551D+00 0.467D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=2.67D-03 DE= 1.22D-06 OVMax= 2.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.93D-06 CP: 1.00D+00 1.08D+00 3.78D-01 E= -3496.07019710295 Delta-E= -0.000179859218 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07019710295 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.172D-01 0.186D+00 0.298D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.146D+00 0.854D+00 Coeff: -0.172D-01 0.186D+00 0.298D+00 0.533D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=7.18D-04 DE=-1.80D-04 OVMax= 1.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 1.09D+00 5.05D-01 6.25D-01 E= -3496.07022620966 Delta-E= -0.000029106714 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07022620966 IErMin= 5 ErrMin= 4.38D-05 ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 4.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.595D-01 0.159D+00 0.361D+00 0.427D+00 Coeff: -0.641D-02 0.595D-01 0.159D+00 0.361D+00 0.427D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=2.90D-04 DE=-2.91D-05 OVMax= 3.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.09D+00 5.18D-01 7.03D-01 5.79D-01 E= -3496.07022948554 Delta-E= -0.000003275880 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07022948554 IErMin= 6 ErrMin= 5.72D-06 ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03-0.435D-02 0.241D-01 0.754D-01 0.175D+00 0.730D+00 Coeff: -0.142D-03-0.435D-02 0.241D-01 0.754D-01 0.175D+00 0.730D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=4.68D-05 DE=-3.28D-06 OVMax= 7.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.00D+00 1.09D+00 5.24D-01 7.17D-01 6.19D-01 CP: 7.97D-01 E= -3496.07022957230 Delta-E= -0.000000086760 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07022957230 IErMin= 7 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03-0.852D-02-0.990D-03 0.931D-02 0.605D-01 0.409D+00 Coeff-Com: 0.530D+00 Coeff: 0.518D-03-0.852D-02-0.990D-03 0.931D-02 0.605D-01 0.409D+00 Coeff: 0.530D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=1.94D-05 DE=-8.68D-08 OVMax= 2.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.09D+00 5.23D-01 7.19D-01 6.34D-01 CP: 8.56D-01 6.52D-01 E= -3496.07022959140 Delta-E= -0.000000019101 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07022959140 IErMin= 8 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.447D-02-0.303D-02-0.269D-02 0.165D-01 0.160D+00 Coeff-Com: 0.304D+00 0.529D+00 Coeff: 0.311D-03-0.447D-02-0.303D-02-0.269D-02 0.165D-01 0.160D+00 Coeff: 0.304D+00 0.529D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.32D-08 MaxDP=9.12D-06 DE=-1.91D-08 OVMax= 1.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.73D-08 CP: 1.00D+00 1.09D+00 5.23D-01 7.20D-01 6.37D-01 CP: 8.69D-01 7.09D-01 7.35D-01 E= -3496.07022959384 Delta-E= -0.000000002443 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07022959384 IErMin= 9 ErrMin= 8.04D-07 ErrMax= 8.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-04-0.968D-03-0.150D-02-0.335D-02-0.174D-02 0.178D-01 Coeff-Com: 0.830D-01 0.342D+00 0.565D+00 Coeff: 0.836D-04-0.968D-03-0.150D-02-0.335D-02-0.174D-02 0.178D-01 Coeff: 0.830D-01 0.342D+00 0.565D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=4.17D-06 DE=-2.44D-09 OVMax= 6.53D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.09D+00 5.23D-01 7.20D-01 6.37D-01 CP: 8.73D-01 7.32D-01 8.19D-01 7.04D-01 E= -3496.07022959396 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07022959396 IErMin=10 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-11 BMatP= 6.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-05 0.242D-04-0.460D-03-0.156D-02-0.297D-02-0.921D-02 Coeff-Com: 0.904D-02 0.124D+00 0.306D+00 0.575D+00 Coeff: 0.808D-05 0.242D-04-0.460D-03-0.156D-02-0.297D-02-0.921D-02 Coeff: 0.904D-02 0.124D+00 0.306D+00 0.575D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=8.83D-07 DE=-1.11D-10 OVMax= 1.65D-06 SCF Done: E(RB3LYP) = -3496.07022959 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0075 KE= 3.470003229524D+03 PE=-2.699996192342D+04 EE= 1.061990417903D+04 Leave Link 502 at Thu Oct 23 11:00:25 2014, MaxMem= 1048576000 cpu: 2471.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:00:25 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:00:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:02:00 2014, MaxMem= 1048576000 cpu: 756.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.63037321D-02 1.24840378D-02 1.86449350D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301219 -0.000406571 -0.001335659 2 6 -0.000554900 -0.002894312 -0.000663384 3 6 -0.000405595 0.001264117 0.002094403 4 6 0.000896094 0.000443757 0.000115845 5 6 0.001073873 0.000386100 -0.000120880 6 1 -0.000244495 0.000245764 -0.000286270 7 1 -0.000395416 -0.000205196 0.000044584 8 1 -0.000227374 -0.000044492 0.000192249 9 1 0.001058511 -0.000017873 0.000192585 10 8 0.000301719 -0.000101095 -0.000304972 11 8 -0.001224856 0.003315900 -0.001723002 12 8 -0.001620193 -0.001057656 0.000842279 13 1 0.001233726 0.000632474 -0.001667533 14 8 -0.000602506 -0.000621190 -0.000111367 15 1 -0.000010996 0.000121946 0.000117694 16 6 -0.000504856 0.001872162 -0.000614005 17 8 0.000081521 -0.000634451 0.001970092 18 8 0.000449172 -0.001233423 -0.000568973 19 6 0.000275884 0.000473033 -0.000509798 20 1 0.000148391 -0.000046571 -0.000020266 21 1 -0.000072878 -0.000110657 0.000128052 22 1 -0.000057187 -0.000170608 0.000104918 23 6 0.001054013 0.001052797 0.000941647 24 6 0.001556691 -0.002861572 0.001072943 25 6 -0.000836742 0.000692721 0.000246545 26 6 0.000558681 0.000016739 -0.000546190 27 6 0.000298135 0.000093498 0.001222585 28 1 -0.000351867 -0.000682674 -0.000692550 29 1 0.000224408 0.000006669 -0.000172951 30 1 -0.000189272 -0.000597600 0.000466601 31 1 0.000134866 0.000247537 -0.000175238 32 1 -0.000196715 -0.000117347 0.000277233 33 8 -0.000576798 0.002173253 -0.001475625 34 8 0.000387020 0.001134918 0.000842858 35 8 0.000694016 0.000635974 -0.000546324 36 1 -0.000639153 0.000118652 0.000583211 37 8 0.000113707 -0.000829161 0.000132878 38 1 -0.000541573 0.000062546 -0.000212049 39 6 -0.000640867 -0.001165881 -0.000118316 40 8 0.000101523 0.001339818 0.000250887 41 8 -0.000093229 -0.000593722 -0.000197400 42 6 0.000094161 0.000594007 -0.000217869 43 6 -0.000005164 -0.000843343 0.000391967 44 6 -0.000208163 0.000064153 0.000400283 45 6 0.000539630 0.000674921 -0.000813546 46 6 -0.000666937 -0.000188511 0.000629717 47 1 -0.000018237 0.000078145 -0.000032119 48 1 0.000117737 -0.000101199 0.000112005 49 1 0.000122476 -0.000378908 0.000013258 50 1 -0.000156588 0.000359420 -0.000310225 51 1 -0.000678491 0.000000062 0.000545641 52 8 -0.000669579 0.000364249 -0.000047822 53 8 0.000776521 0.000980751 -0.001028231 54 8 -0.000078179 -0.000032040 0.000288573 55 1 -0.000230712 -0.000058592 -0.000246886 56 8 0.000344457 -0.000852010 -0.000071571 57 1 0.000111258 0.000086322 -0.000017121 58 6 -0.000443037 -0.001024991 -0.000229539 59 8 -0.000433372 0.001148001 0.001593753 60 8 0.000427493 -0.000684605 -0.000351620 61 6 -0.000160042 0.000186110 -0.000094498 62 1 0.000164496 -0.000080786 0.000001237 63 1 -0.000081216 0.000022163 -0.000063753 64 1 0.000169687 -0.000468872 -0.000100015 65 6 0.000707844 0.000368785 0.000052878 66 6 0.000329116 -0.000563164 -0.000675037 67 6 -0.001453146 0.000809771 -0.000162314 68 6 0.000195723 0.000520147 0.000167330 69 6 -0.000648235 -0.001121283 -0.000145960 70 1 -0.000031131 0.000074087 -0.000004083 71 1 -0.000001908 -0.000107932 0.000084985 72 1 0.000071224 0.000067013 -0.000054842 73 1 -0.000202622 -0.000144035 -0.000321495 74 1 0.000043856 0.000075603 -0.000097336 75 8 -0.000117740 0.000213290 0.000960829 76 8 0.000277977 0.000002916 0.000354975 77 1 -0.000162576 -0.000050258 -0.000075268 78 8 0.001079915 -0.000571677 -0.000290201 79 1 -0.000137581 -0.000008778 -0.000211944 80 8 -0.001728967 0.000129446 -0.000081417 81 1 0.000975096 -0.000369394 -0.000303991 82 6 -0.000504652 0.000312694 -0.000801139 83 8 0.001059889 -0.000544438 0.000019101 84 8 0.000134108 -0.000106826 0.000464666 85 6 -0.000959748 0.000542823 0.000231740 86 1 0.000121060 -0.000086298 -0.000061791 87 1 0.000070133 0.000022567 -0.000020356 88 1 0.000103461 -0.000065528 0.000018421 89 6 0.000781347 -0.001168831 0.000013865 90 1 -0.000068128 0.000100975 0.000106039 91 1 0.000010017 0.000064822 0.000143413 92 1 -0.000079569 0.000219434 0.000068149 93 19 0.000743773 -0.000398699 0.000491832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315900 RMS 0.000685713 Leave Link 716 at Thu Oct 23 11:02:00 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004849665 RMS 0.000639843 Search for a local minimum. Step number 52 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63984D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 DE= -2.39D-04 DEPred=-2.32D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 2.3675D+00 1.0110D+00 Trust test= 1.03D+00 RLast= 3.37D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 ITU= 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 ITU= 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00117 0.00194 0.00256 0.00315 0.00348 Eigenvalues --- 0.00369 0.00388 0.00549 0.00571 0.00588 Eigenvalues --- 0.00751 0.00982 0.01040 0.01152 0.01233 Eigenvalues --- 0.01319 0.01383 0.01433 0.01500 0.01513 Eigenvalues --- 0.01524 0.01529 0.01554 0.01571 0.01612 Eigenvalues --- 0.01651 0.01702 0.01713 0.01754 0.01810 Eigenvalues --- 0.01921 0.01990 0.02026 0.02145 0.02234 Eigenvalues --- 0.02281 0.02486 0.02757 0.02819 0.03049 Eigenvalues --- 0.03101 0.03354 0.03468 0.03569 0.03612 Eigenvalues --- 0.03724 0.03753 0.03917 0.04043 0.04356 Eigenvalues --- 0.04391 0.04433 0.04468 0.04550 0.04750 Eigenvalues --- 0.04807 0.04838 0.04884 0.04991 0.05024 Eigenvalues --- 0.05116 0.05215 0.05292 0.05361 0.05446 Eigenvalues --- 0.05534 0.05604 0.05669 0.05756 0.05837 Eigenvalues --- 0.05959 0.06102 0.06229 0.06323 0.06366 Eigenvalues --- 0.06504 0.06571 0.06582 0.06651 0.06782 Eigenvalues --- 0.06924 0.07100 0.07192 0.07276 0.07379 Eigenvalues --- 0.07394 0.07531 0.07645 0.07746 0.07884 Eigenvalues --- 0.08256 0.08341 0.08663 0.08780 0.09059 Eigenvalues --- 0.09127 0.09673 0.10022 0.10181 0.10209 Eigenvalues --- 0.10332 0.10345 0.10371 0.10458 0.10784 Eigenvalues --- 0.10789 0.10841 0.10870 0.11450 0.11873 Eigenvalues --- 0.11994 0.12149 0.13667 0.13868 0.14237 Eigenvalues --- 0.15071 0.15260 0.15366 0.15605 0.15768 Eigenvalues --- 0.15828 0.15887 0.15941 0.15959 0.15978 Eigenvalues --- 0.15994 0.16000 0.16003 0.16014 0.16015 Eigenvalues --- 0.16024 0.16028 0.16032 0.16086 0.16114 Eigenvalues --- 0.16129 0.16263 0.16326 0.16589 0.16847 Eigenvalues --- 0.16915 0.17559 0.17874 0.17973 0.18429 Eigenvalues --- 0.19015 0.19480 0.19534 0.19716 0.19846 Eigenvalues --- 0.20352 0.20963 0.21166 0.21777 0.22503 Eigenvalues --- 0.22798 0.23386 0.23783 0.23996 0.24159 Eigenvalues --- 0.24235 0.24701 0.24756 0.24883 0.24909 Eigenvalues --- 0.25000 0.25035 0.25160 0.25306 0.25466 Eigenvalues --- 0.25817 0.26150 0.26347 0.26452 0.26646 Eigenvalues --- 0.26790 0.27139 0.27471 0.27601 0.28152 Eigenvalues --- 0.28511 0.28809 0.29071 0.29497 0.29656 Eigenvalues --- 0.30802 0.31168 0.31193 0.31457 0.31494 Eigenvalues --- 0.31499 0.31526 0.31567 0.31614 0.31671 Eigenvalues --- 0.31722 0.31727 0.31816 0.31928 0.31972 Eigenvalues --- 0.32000 0.32075 0.32118 0.32156 0.32505 Eigenvalues --- 0.33245 0.33307 0.33480 0.33587 0.33937 Eigenvalues --- 0.33985 0.34123 0.34164 0.34200 0.34225 Eigenvalues --- 0.34239 0.34370 0.34377 0.34390 0.34467 Eigenvalues --- 0.37296 0.38147 0.38218 0.39263 0.39639 Eigenvalues --- 0.40145 0.40859 0.41255 0.41586 0.42244 Eigenvalues --- 0.42366 0.43134 0.43362 0.43395 0.43678 Eigenvalues --- 0.43818 0.43956 0.44320 0.44506 0.44585 Eigenvalues --- 0.44897 0.45158 0.45536 0.45788 0.45845 Eigenvalues --- 0.46191 0.46566 0.47221 0.49852 0.51221 Eigenvalues --- 0.52304 0.52866 0.54322 0.54736 0.55746 Eigenvalues --- 0.56607 0.56910 0.57633 0.57744 0.57874 Eigenvalues --- 0.58014 0.58222 0.61096 0.65031 0.78046 Eigenvalues --- 0.92352 0.97418 0.98328 0.99000 1.01398 Eigenvalues --- 1.57635 2.11020 8.21075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 RFO step: Lambda=-2.04417099D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.21D-04 SmlDif= 1.00D-05 RMS Error= 0.1022532945D-02 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02158 0.57431 -0.46917 -0.12671 Iteration 1 RMS(Cart)= 0.04663408 RMS(Int)= 0.00070400 Iteration 2 RMS(Cart)= 0.00143277 RMS(Int)= 0.00009580 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00009579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009579 ITry= 1 IFail=0 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53343 0.00002 0.00029 -0.00016 0.00012 2.53355 R2 2.57642 -0.00083 -0.00016 -0.00074 -0.00090 2.57552 R3 2.83301 0.00052 0.00046 0.00147 0.00193 2.83494 R4 2.88767 0.00126 -0.00223 0.00060 -0.00162 2.88605 R5 2.06213 -0.00018 0.00027 -0.00004 0.00023 2.06236 R6 2.73589 -0.00046 0.00027 0.00155 0.00181 2.73770 R7 2.63953 0.00036 -0.00183 -0.00134 -0.00317 2.63636 R8 2.90421 -0.00002 0.00049 -0.00053 -0.00004 2.90417 R9 2.08108 0.00028 -0.00036 0.00034 -0.00002 2.08106 R10 2.67222 -0.00045 0.00024 -0.00042 -0.00018 2.67204 R11 2.84000 0.00074 -0.00013 0.00032 0.00019 2.84020 R12 2.07488 0.00015 -0.00012 -0.00006 -0.00018 2.07470 R13 2.69647 0.00068 -0.00070 -0.00002 -0.00072 2.69575 R14 2.04554 0.00020 -0.00045 -0.00007 -0.00052 2.04502 R15 2.72132 -0.00130 0.00026 0.00013 0.00039 2.72171 R16 1.83221 0.00199 -0.00112 0.00073 -0.00038 1.83182 R17 1.83609 -0.00003 0.00011 0.00020 0.00032 1.83641 R18 2.50794 0.00178 -0.00104 0.00089 -0.00015 2.50779 R19 2.31845 -0.00014 0.00030 -0.00012 0.00018 2.31863 R20 2.73479 -0.00039 0.00074 0.00064 0.00138 2.73617 R21 2.06428 -0.00013 0.00004 -0.00021 -0.00018 2.06410 R22 2.06099 0.00002 0.00004 -0.00003 0.00001 2.06100 R23 2.05987 0.00010 -0.00028 -0.00013 -0.00041 2.05945 R24 2.90297 -0.00028 -0.00071 0.00004 -0.00063 2.90234 R25 2.07213 0.00083 -0.00093 0.00023 -0.00071 2.07143 R26 2.68433 -0.00030 0.00169 0.00065 0.00239 2.68671 R27 2.89484 -0.00120 0.00121 -0.00182 -0.00061 2.89423 R28 2.92693 -0.00050 0.00192 0.00128 0.00317 2.93010 R29 2.06819 0.00029 -0.00075 -0.00093 -0.00168 2.06651 R30 2.68760 0.00239 -0.00231 0.00094 -0.00137 2.68623 R31 2.64148 -0.00057 0.00175 0.00188 0.00363 2.64511 R32 2.93093 0.00011 -0.00075 -0.00058 -0.00137 2.92955 R33 2.08061 -0.00017 0.00043 -0.00010 0.00033 2.08093 R34 2.67061 -0.00042 -0.00057 -0.00081 -0.00138 2.66923 R35 2.89306 0.00103 -0.00093 -0.00028 -0.00121 2.89184 R36 2.08024 -0.00033 0.00024 -0.00052 -0.00028 2.07996 R37 2.68191 0.00064 -0.00021 0.00041 0.00020 2.68211 R38 2.06808 0.00002 -0.00009 -0.00021 -0.00030 2.06778 R39 2.71910 -0.00041 -0.00093 -0.00141 -0.00234 2.71675 R40 1.85427 -0.00038 0.00043 0.00027 0.00070 1.85497 R41 1.83525 -0.00006 0.00003 -0.00015 -0.00012 1.83513 R42 2.54759 0.00109 -0.00037 0.00095 0.00057 2.54816 R43 2.28328 -0.00002 0.00000 -0.00022 -0.00021 2.28307 R44 2.74380 -0.00092 0.00126 0.00013 0.00140 2.74520 R45 2.91448 -0.00090 0.00041 0.00059 0.00100 2.91548 R46 2.08264 -0.00002 -0.00004 -0.00044 -0.00049 2.08215 R47 2.69287 -0.00160 -0.00054 -0.00089 -0.00144 2.69144 R48 2.89965 -0.00174 0.00027 -0.00129 -0.00101 2.89863 R49 2.91258 0.00001 0.00023 -0.00075 -0.00053 2.91205 R50 2.05084 0.00085 -0.00063 0.00031 -0.00032 2.05052 R51 2.73250 -0.00074 -0.00107 0.00014 -0.00093 2.73156 R52 2.65390 -0.00082 -0.00116 -0.00073 -0.00189 2.65202 R53 2.95059 0.00014 -0.00073 -0.00064 -0.00136 2.94923 R54 2.08015 0.00016 -0.00025 -0.00013 -0.00039 2.07977 R55 2.67958 -0.00029 -0.00018 -0.00028 -0.00046 2.67912 R56 2.89687 0.00097 0.00043 0.00137 0.00181 2.89868 R57 2.07417 0.00013 -0.00010 -0.00017 -0.00028 2.07389 R58 2.69617 0.00032 -0.00018 0.00034 0.00017 2.69633 R59 2.05777 0.00029 0.00005 0.00032 0.00038 2.05815 R60 2.71047 -0.00100 -0.00135 -0.00222 -0.00357 2.70690 R61 1.84122 -0.00034 0.00016 0.00009 0.00025 1.84147 R62 1.83390 -0.00001 0.00002 0.00003 0.00005 1.83395 R63 2.57604 0.00113 0.00196 0.00419 0.00615 2.58219 R64 2.27572 0.00009 -0.00056 -0.00071 -0.00127 2.27445 R65 6.78838 0.00005 -0.03671 -0.06754 -0.10426 6.68413 R66 2.73631 -0.00004 0.00055 0.00062 0.00118 2.73749 R67 2.06741 0.00005 -0.00019 -0.00018 -0.00038 2.06704 R68 2.06128 -0.00001 0.00012 0.00016 0.00028 2.06156 R69 2.06043 0.00035 -0.00005 0.00045 0.00040 2.06083 R70 2.90305 0.00072 -0.00112 0.00008 -0.00104 2.90201 R71 2.08019 0.00000 -0.00008 -0.00028 -0.00036 2.07983 R72 2.70124 -0.00049 0.00077 0.00080 0.00157 2.70281 R73 2.89559 0.00000 0.00041 0.00010 0.00051 2.89610 R74 2.89696 0.00040 -0.00043 -0.00003 -0.00045 2.89651 R75 2.07007 0.00013 -0.00012 0.00004 -0.00008 2.06999 R76 2.67013 -0.00060 0.00061 0.00044 0.00105 2.67118 R77 2.67064 0.00025 -0.00043 -0.00039 -0.00082 2.66982 R78 2.90249 0.00035 -0.00042 -0.00053 -0.00094 2.90155 R79 2.06053 -0.00006 0.00020 -0.00003 0.00017 2.06070 R80 2.69829 -0.00115 0.00066 -0.00018 0.00048 2.69877 R81 2.90925 0.00062 0.00030 -0.00011 0.00019 2.90944 R82 2.07597 -0.00003 0.00007 -0.00001 0.00006 2.07602 R83 2.68678 0.00084 -0.00083 -0.00018 -0.00101 2.68577 R84 2.07245 -0.00002 0.00029 0.00024 0.00052 2.07298 R85 1.83531 -0.00018 0.00015 0.00007 0.00022 1.83553 R86 1.84022 -0.00022 0.00009 -0.00002 0.00007 1.84029 R87 1.84898 -0.00099 0.00075 0.00007 0.00082 1.84981 R88 2.52076 0.00026 0.00021 0.00052 0.00073 2.52149 R89 2.29170 0.00005 -0.00007 -0.00001 -0.00008 2.29162 R90 2.73193 -0.00081 0.00084 -0.00021 0.00062 2.73255 R91 2.06426 0.00008 -0.00011 0.00000 -0.00010 2.06415 R92 2.05807 0.00007 -0.00007 0.00005 -0.00002 2.05804 R93 2.06398 0.00007 -0.00009 0.00003 -0.00006 2.06392 R94 2.05981 0.00005 -0.00004 0.00000 -0.00004 2.05977 R95 2.06186 -0.00013 -0.00007 -0.00025 -0.00032 2.06154 R96 2.06334 0.00015 -0.00011 0.00003 -0.00009 2.06325 A1 2.17873 0.00011 -0.00034 0.00027 -0.00008 2.17865 A2 2.19287 0.00019 0.00210 -0.00180 0.00030 2.19317 A3 1.90415 -0.00029 -0.00174 0.00161 -0.00013 1.90402 A4 1.93300 0.00101 -0.00297 0.00001 -0.00296 1.93003 A5 1.94169 0.00022 -0.00041 0.00017 -0.00025 1.94144 A6 1.90848 0.00048 -0.00190 -0.00042 -0.00232 1.90615 A7 1.90508 -0.00070 0.00121 -0.00190 -0.00073 1.90435 A8 1.97248 0.00035 0.00153 0.00026 0.00176 1.97424 A9 1.79956 -0.00153 0.00304 0.00199 0.00503 1.80459 A10 1.92462 -0.00026 0.00108 -0.00020 0.00088 1.92551 A11 1.87140 0.00010 -0.00035 -0.00066 -0.00101 1.87039 A12 1.93867 -0.00013 0.00061 0.00097 0.00157 1.94024 A13 1.90185 0.00046 -0.00090 0.00005 -0.00084 1.90101 A14 1.87573 0.00017 -0.00029 0.00042 0.00012 1.87585 A15 1.95175 -0.00033 -0.00015 -0.00060 -0.00075 1.95100 A16 1.91820 -0.00037 0.00008 -0.00036 -0.00028 1.91792 A17 1.87822 0.00007 -0.00055 -0.00040 -0.00095 1.87727 A18 1.94098 0.00014 0.00098 -0.00018 0.00080 1.94178 A19 1.90338 0.00021 -0.00065 0.00114 0.00049 1.90387 A20 1.87316 0.00029 -0.00096 0.00079 -0.00016 1.87300 A21 1.94986 -0.00034 0.00108 -0.00097 0.00011 1.94997 A22 2.10527 0.00024 -0.00035 -0.00001 -0.00036 2.10491 A23 2.10126 0.00010 0.00009 -0.00013 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-0.85603 -0.00019 -0.00325 -0.00129 -0.00454 -0.86057 D143 -2.96747 -0.00025 -0.00387 -0.00100 -0.00488 -2.97235 D144 -0.88846 -0.00010 -0.00424 -0.00088 -0.00509 -0.89356 D145 -2.96373 -0.00023 -0.00371 -0.00116 -0.00486 -2.96859 D146 1.20801 -0.00029 -0.00434 -0.00087 -0.00520 1.20281 D147 -2.93320 0.00041 -0.00368 -0.00196 -0.00562 -2.93882 D148 1.27472 0.00029 -0.00315 -0.00225 -0.00539 1.26933 D149 -0.83672 0.00023 -0.00377 -0.00196 -0.00573 -0.84245 D150 0.34338 0.00004 0.00519 0.00661 0.01180 0.35518 D151 -1.77931 -0.00034 0.00460 0.00670 0.01131 -1.76801 D152 2.42712 0.00075 0.00484 0.00678 0.01162 2.43874 D153 -2.23847 -0.00134 -0.00144 0.00415 0.00270 -2.23577 D154 -0.12198 -0.00058 -0.00072 0.00342 0.00270 -0.11929 D155 1.92119 -0.00185 -0.00042 0.00358 0.00317 1.92436 D156 0.28728 -0.00005 0.00333 -0.00315 0.00018 0.28746 D157 2.33224 0.00007 0.00352 -0.00287 0.00065 2.33289 D158 -1.82262 -0.00042 0.00471 -0.00442 0.00028 -1.82234 D159 2.34420 0.00005 0.00294 -0.00271 0.00023 2.34444 D160 -1.89402 0.00017 0.00313 -0.00243 0.00070 -1.89332 D161 0.23431 -0.00032 0.00432 -0.00398 0.00033 0.23464 D162 -1.84276 0.00004 0.00363 -0.00269 0.00095 -1.84181 D163 0.20221 0.00016 0.00383 -0.00242 0.00141 0.20362 D164 2.33054 -0.00033 0.00501 -0.00397 0.00104 2.33158 D165 0.89242 0.00011 0.00587 0.00747 0.01335 0.90577 D166 3.04641 -0.00017 0.00514 0.00710 0.01223 3.05864 D167 -1.17131 -0.00006 0.00545 0.00739 0.01284 -1.15847 D168 -1.30582 0.00137 -0.00608 0.00190 -0.00418 -1.31000 D169 0.72088 -0.00012 -0.00365 0.00190 -0.00178 0.71910 D170 2.84842 0.00017 -0.00426 0.00016 -0.00412 2.84431 D171 2.95501 0.00110 -0.00700 0.00185 -0.00514 2.94987 D172 -1.30148 -0.00039 -0.00458 0.00185 -0.00273 -1.30421 D173 0.82607 -0.00010 -0.00519 0.00012 -0.00507 0.82100 D174 0.87024 0.00100 -0.00718 0.00216 -0.00502 0.86522 D175 2.89694 -0.00049 -0.00476 0.00216 -0.00262 2.89432 D176 -1.25870 -0.00021 -0.00537 0.00042 -0.00495 -1.26366 D177 -1.32334 -0.00020 -0.00674 -0.00853 -0.01527 -1.33862 D178 2.81365 0.00042 -0.00652 -0.00952 -0.01603 2.79762 D179 0.75857 -0.00017 -0.00573 -0.00985 -0.01558 0.74299 D180 -3.02174 -0.00018 -0.00758 -0.01041 -0.01798 -3.03972 D181 -0.96696 -0.00029 -0.00695 -0.01144 -0.01840 -0.98536 D182 1.20547 -0.00063 -0.00689 -0.01301 -0.01990 1.18556 D183 0.93012 0.00128 0.03548 0.04582 0.08190 1.01202 D184 -2.23702 0.00045 0.03237 0.04574 0.07882 -2.15820 D185 2.16545 -0.00154 0.02221 0.02675 0.04765 2.21310 D186 1.26600 -0.00005 -0.00118 -0.00166 -0.00284 1.26316 D187 -2.97012 0.00006 -0.00050 0.00034 -0.00016 -2.97029 D188 -0.88116 0.00026 -0.00220 -0.00066 -0.00287 -0.88403 D189 -3.02994 -0.00090 -0.00133 -0.00744 -0.00878 -3.03872 D190 1.10697 0.00037 -0.00133 -0.00450 -0.00583 1.10114 D191 -0.96709 -0.00013 -0.00061 -0.00441 -0.00502 -0.97211 D192 1.14650 -0.00090 -0.00102 -0.00616 -0.00717 1.13933 D193 -0.99977 0.00037 -0.00102 -0.00321 -0.00422 -1.00400 D194 -3.07383 -0.00013 -0.00030 -0.00312 -0.00342 -3.07725 D195 -0.98808 -0.00089 0.00100 -0.00497 -0.00397 -0.99205 D196 -3.13435 0.00037 0.00100 -0.00203 -0.00102 -3.13537 D197 1.07477 -0.00012 0.00172 -0.00194 -0.00022 1.07455 D198 0.99861 -0.00053 0.00357 0.00037 0.00394 1.00255 D199 -1.09129 -0.00036 0.00356 0.00075 0.00432 -1.08697 D200 -3.12649 -0.00031 0.00363 0.00153 0.00516 -3.12133 D201 2.76418 0.00010 0.02110 0.01289 0.03398 2.79816 D202 -0.42373 -0.00029 0.01925 0.01173 0.03096 -0.39277 D203 -1.46501 0.00010 0.02301 0.01532 0.03834 -1.42668 D204 1.63026 -0.00030 0.02116 0.01415 0.03532 1.66558 D205 0.60110 0.00021 0.02227 0.01360 0.03588 0.63698 D206 -2.58681 -0.00018 0.02042 0.01244 0.03287 -2.55394 D207 2.99137 -0.00005 -0.00100 0.00098 -0.00003 2.99134 D208 0.93222 0.00005 -0.00108 0.00282 0.00174 0.93396 D209 -1.10355 0.00018 -0.00060 0.00259 0.00200 -1.10155 D210 0.97054 -0.00002 -0.00004 0.00119 0.00115 0.97169 D211 -1.08861 0.00007 -0.00012 0.00304 0.00292 -1.08570 D212 -3.12438 0.00020 0.00036 0.00281 0.00317 -3.12121 D213 -1.18621 0.00001 -0.00101 0.00107 0.00007 -1.18614 D214 3.03782 0.00010 -0.00108 0.00292 0.00184 3.03966 D215 1.00206 0.00023 -0.00060 0.00269 0.00210 1.00415 D216 -0.96596 0.00012 -0.00264 0.00078 -0.00185 -0.96781 D217 -3.05824 0.00011 -0.00167 0.00101 -0.00065 -3.05889 D218 1.11297 0.00018 -0.00174 0.00078 -0.00096 1.11201 D219 -2.97699 0.00010 -0.00151 -0.00105 -0.00256 -2.97956 D220 -0.86900 0.00009 -0.00163 -0.00106 -0.00269 -0.87169 D221 1.17786 -0.00010 -0.00150 -0.00085 -0.00235 1.17550 D222 -1.03208 -0.00007 0.00296 -0.00259 0.00038 -1.03170 D223 0.98845 -0.00008 0.00379 -0.00239 0.00140 0.98985 D224 3.10024 -0.00009 0.00357 0.00034 0.00392 3.10416 D225 1.02162 -0.00004 0.00328 -0.00439 -0.00111 1.02051 D226 3.04214 -0.00005 0.00412 -0.00420 -0.00008 3.04206 D227 -1.12925 -0.00007 0.00390 -0.00146 0.00244 -1.12681 D228 3.06203 -0.00004 0.00238 -0.00418 -0.00179 3.06024 D229 -1.20063 -0.00006 0.00322 -0.00398 -0.00077 -1.20140 D230 0.91116 -0.00007 0.00300 -0.00125 0.00175 0.91291 D231 -0.82073 0.00005 -0.00105 -0.00151 -0.00256 -0.82330 D232 1.33780 -0.00005 0.00042 0.00003 0.00045 1.33825 D233 -2.87818 0.00000 -0.00063 -0.00077 -0.00140 -2.87958 D234 -1.01212 -0.00007 -0.00249 0.00342 0.00093 -1.01119 D235 1.03118 0.00015 -0.00254 0.00347 0.00093 1.03211 D236 3.09860 0.00029 -0.00348 0.00408 0.00060 3.09919 D237 -3.06010 -0.00013 -0.00328 0.00289 -0.00039 -3.06049 D238 -1.01680 0.00009 -0.00334 0.00294 -0.00039 -1.01719 D239 1.05062 0.00023 -0.00428 0.00355 -0.00073 1.04989 D240 1.14512 -0.00026 -0.00303 0.00167 -0.00136 1.14376 D241 -3.09476 -0.00003 -0.00308 0.00172 -0.00137 -3.09613 D242 -1.02735 0.00010 -0.00402 0.00233 -0.00170 -1.02905 D243 -1.48614 -0.00026 0.01403 0.00489 0.01892 -1.46722 D244 2.67104 0.00002 0.01419 0.00849 0.02268 2.69372 D245 0.62234 -0.00017 0.01412 0.00759 0.02171 0.64405 D246 3.10278 -0.00025 0.00053 0.00071 0.00124 3.10402 D247 0.00872 0.00016 0.00234 0.00180 0.00414 0.01286 D248 1.07133 0.00002 0.00072 -0.00014 0.00058 1.07191 D249 -3.12623 -0.00001 0.00065 -0.00030 0.00035 -3.12587 D250 -1.03619 -0.00006 0.00077 -0.00037 0.00039 -1.03579 Item Value Threshold Converged? Maximum Force 0.004850 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.328403 0.001800 NO RMS Displacement 0.047213 0.001200 NO Predicted change in Energy=-2.419149D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:02:01 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334723 -0.057856 2.337449 2 6 0 -4.307388 -0.500825 0.163282 3 6 0 -5.546062 0.217839 0.693983 4 6 0 -5.797538 -0.164649 2.161047 5 6 0 -4.526426 -0.025388 2.950851 6 1 0 -6.401278 -0.116631 0.086133 7 1 0 -6.546710 0.531135 2.561012 8 1 0 -4.587905 0.132736 4.019650 9 1 0 -4.480015 -1.577311 0.113997 10 8 0 -3.152743 -0.243407 0.999553 11 8 0 -3.946480 0.052813 -1.065354 12 8 0 -5.383070 1.621470 0.642996 13 1 0 -5.183658 1.843095 -0.279378 14 8 0 -6.222443 -1.521551 2.276202 15 1 0 -7.153056 -1.575373 2.001558 16 6 0 -2.015820 0.273834 2.970717 17 8 0 -1.690776 -0.165500 4.180030 18 8 0 -1.215185 0.987205 2.374448 19 6 0 -2.403267 -1.201248 4.898398 20 1 0 -3.124137 -0.743021 5.579163 21 1 0 -2.908186 -1.884368 4.214378 22 1 0 -1.638716 -1.724748 5.472078 23 6 0 -2.624586 0.088544 -2.990958 24 6 0 -1.290521 -1.306166 -1.461090 25 6 0 -2.146311 -2.533804 -1.866927 26 6 0 -3.550258 -2.121103 -2.378687 27 6 0 -3.821489 -0.615669 -2.334949 28 1 0 -2.486410 -0.285355 -4.012063 29 1 0 -2.282098 -3.102206 -0.933608 30 1 0 -3.540186 -2.354752 -3.454223 31 1 0 -4.728595 -0.412587 -2.912218 32 1 0 -1.561559 -1.072877 -0.427666 33 8 0 -1.437839 -0.124661 -2.237606 34 8 0 0.079475 -1.583352 -1.386756 35 8 0 -1.561219 -3.349228 -2.860858 36 1 0 -0.724253 -3.719805 -2.506299 37 8 0 -4.618864 -2.800263 -1.737383 38 1 0 -4.519439 -3.749940 -1.914247 39 6 0 -2.922025 1.584609 -3.128776 40 8 0 -2.096310 2.391593 -2.432187 41 8 0 -3.838136 1.979281 -3.810385 42 6 0 1.776882 -0.401488 -2.681920 43 6 0 2.629004 -1.102380 -0.515414 44 6 0 2.993575 -2.382735 -1.291583 45 6 0 1.882033 -2.816252 -2.297672 46 6 0 0.901859 -1.666578 -2.563013 47 1 0 2.646593 -0.664023 -3.305383 48 1 0 3.116068 -3.180766 -0.543662 49 1 0 2.397814 -3.048787 -3.238049 50 1 0 0.309323 -1.833657 -3.461446 51 1 0 1.820975 -1.311253 0.178042 52 8 0 2.214211 -0.021457 -1.380845 53 8 0 3.764026 -0.629762 0.161234 54 8 0 4.184640 -2.191974 -2.036522 55 1 0 4.844835 -1.848840 -1.407255 56 8 0 1.111882 -3.932309 -1.853652 57 1 0 1.636293 -4.739494 -1.977286 58 6 0 1.086936 0.769596 -3.392803 59 8 0 1.284984 2.021341 -2.881865 60 8 0 0.372832 0.596596 -4.346085 61 6 0 2.640595 2.520611 -2.774435 62 1 0 3.014414 2.756531 -3.774966 63 1 0 2.573985 3.438812 -2.189111 64 1 0 3.293137 1.806174 -2.271389 65 6 0 5.034357 0.281332 1.941075 66 6 0 4.232693 2.512543 1.560391 67 6 0 2.843013 1.975674 1.199922 68 6 0 2.592614 0.663528 1.956974 69 6 0 3.685135 -0.347330 1.563327 70 1 0 5.053724 0.415568 3.033285 71 1 0 2.829705 1.765566 0.129961 72 1 0 2.705223 0.843668 3.034823 73 1 0 3.549774 -1.278831 2.126650 74 1 0 4.504778 3.362969 0.925862 75 8 0 5.229530 1.544818 1.299851 76 8 0 4.160535 2.897379 2.917857 77 1 0 4.971956 3.378632 3.149061 78 8 0 1.811857 2.937650 1.425464 79 1 0 1.960876 3.315197 2.310685 80 8 0 1.295649 0.142799 1.698765 81 1 0 0.637981 0.564289 2.288692 82 6 0 6.206002 -0.639834 1.584122 83 8 0 7.355548 0.033383 1.508533 84 8 0 6.090298 -1.839064 1.446158 85 6 0 8.526558 -0.765597 1.223418 86 1 0 8.421431 -1.252946 0.251530 87 1 0 9.358531 -0.062862 1.215770 88 1 0 8.663446 -1.525043 1.996311 89 6 0 -2.338112 3.808853 -2.640108 90 1 0 -1.534052 4.321872 -2.112509 91 1 0 -2.308042 4.039227 -3.705999 92 1 0 -3.312334 4.086904 -2.233093 93 19 0 -0.335473 1.549186 -0.249559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0776292 0.0384313 0.0342150 Leave Link 202 at Thu Oct 23 11:02:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9419.3536335932 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:02:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 791 792 799 806 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:02:04 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:02:04 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.001622 -0.000048 -0.007701 Rot= 1.000000 0.000556 0.000067 0.000427 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83846654279 Leave Link 401 at Thu Oct 23 11:02:24 2014, MaxMem= 1048576000 cpu: 159.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05751498782 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05751498782 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-03 BMatP= 6.74D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.58D-04 MaxDP=1.59D-02 OVMax= 1.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -3496.07023459875 Delta-E= -0.012719610930 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07023459875 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.74D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.566D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=2.91D-03 DE=-1.27D-02 OVMax= 3.80D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 1.00D+00 1.07D+00 E= -3496.07022330530 Delta-E= 0.000011293449 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07023459875 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.68D-04 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 Coeff-Com: -0.490D-01 0.643D+00 0.406D+00 Coeff-En: 0.000D+00 0.518D+00 0.482D+00 Coeff: -0.171D-01 0.561D+00 0.456D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=2.89D-03 DE= 1.13D-05 OVMax= 3.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.09D+00 3.55D-01 E= -3496.07041203507 Delta-E= -0.000188729775 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07041203507 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.177D-01 0.194D+00 0.307D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.183D+00 0.817D+00 Coeff: -0.177D-01 0.193D+00 0.307D+00 0.518D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.84D-06 MaxDP=8.56D-04 DE=-1.89D-04 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.00D+00 1.09D+00 5.12D-01 5.98D-01 E= -3496.07045038738 Delta-E= -0.000038352307 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07045038738 IErMin= 5 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 5.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.584D-01 0.162D+00 0.348D+00 0.438D+00 Coeff: -0.635D-02 0.584D-01 0.162D+00 0.348D+00 0.438D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.59D-04 DE=-3.84D-05 OVMax= 3.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.09D+00 5.21D-01 6.90D-01 5.91D-01 E= -3496.07045415336 Delta-E= -0.000003765979 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07045415336 IErMin= 6 ErrMin= 5.67D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 4.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.754D-02 0.189D-01 0.585D-01 0.155D+00 0.775D+00 Coeff: 0.136D-03-0.754D-02 0.189D-01 0.585D-01 0.155D+00 0.775D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=5.26D-05 DE=-3.77D-06 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 1.09D+00 5.27D-01 7.03D-01 6.44D-01 CP: 8.37D-01 E= -3496.07045423767 Delta-E= -0.000000084314 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07045423767 IErMin= 7 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-03-0.982D-02-0.255D-02 0.446D-02 0.525D-01 0.449D+00 Coeff-Com: 0.506D+00 Coeff: 0.624D-03-0.982D-02-0.255D-02 0.446D-02 0.525D-01 0.449D+00 Coeff: 0.506D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=1.54D-05 DE=-8.43D-08 OVMax= 2.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.09D+00 5.27D-01 7.06D-01 6.56D-01 CP: 9.10D-01 6.42D-01 E= -3496.07045426107 Delta-E= -0.000000023392 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07045426107 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.470D-02-0.359D-02-0.457D-02 0.110D-01 0.169D+00 Coeff-Com: 0.294D+00 0.539D+00 Coeff: 0.338D-03-0.470D-02-0.359D-02-0.457D-02 0.110D-01 0.169D+00 Coeff: 0.294D+00 0.539D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=8.84D-06 DE=-2.34D-08 OVMax= 1.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 1.09D+00 5.27D-01 7.06D-01 6.59D-01 CP: 9.21D-01 7.01D-01 7.37D-01 E= -3496.07045426339 Delta-E= -0.000000002328 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07045426339 IErMin= 9 ErrMin= 6.70D-07 ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-04-0.863D-03-0.163D-02-0.377D-02-0.420D-02 0.139D-01 Coeff-Com: 0.803D-01 0.355D+00 0.561D+00 Coeff: 0.809D-04-0.863D-03-0.163D-02-0.377D-02-0.420D-02 0.139D-01 Coeff: 0.803D-01 0.355D+00 0.561D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=3.16D-06 DE=-2.33D-09 OVMax= 5.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.09D+00 5.27D-01 7.07D-01 6.59D-01 CP: 9.26D-01 7.27D-01 8.28D-01 6.85D-01 E= -3496.07045426368 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07045426368 IErMin=10 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 8.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-05 0.863D-04-0.470D-03-0.153D-02-0.351D-02-0.112D-01 Coeff-Com: 0.909D-02 0.128D+00 0.293D+00 0.586D+00 Coeff: 0.488D-05 0.863D-04-0.470D-03-0.153D-02-0.351D-02-0.112D-01 Coeff: 0.909D-02 0.128D+00 0.293D+00 0.586D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=7.37D-07 DE=-2.89D-10 OVMax= 1.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.77D-09 CP: 1.00D+00 1.09D+00 5.27D-01 7.07D-01 6.59D-01 CP: 9.27D-01 7.31D-01 8.52D-01 7.28D-01 7.06D-01 E= -3496.07045426395 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07045426395 IErMin=11 ErrMin= 3.64D-08 ErrMax= 3.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-05 0.160D-03-0.482D-04-0.350D-03-0.133D-02-0.773D-02 Coeff-Com: -0.557D-02 0.230D-01 0.843D-01 0.316D+00 0.592D+00 Coeff: -0.761D-05 0.160D-03-0.482D-04-0.350D-03-0.133D-02-0.773D-02 Coeff: -0.557D-02 0.230D-01 0.843D-01 0.316D+00 0.592D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=2.54D-07 DE=-2.69D-10 OVMax= 6.07D-07 SCF Done: E(RB3LYP) = -3496.07045426 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0075 KE= 3.470003034254D+03 PE=-2.701064787223D+04 EE= 1.062522075012D+04 Leave Link 502 at Thu Oct 23 11:08:00 2014, MaxMem= 1048576000 cpu: 2680.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:08:01 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:08:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:09:36 2014, MaxMem= 1048576000 cpu: 757.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.64805204D-02 4.29684442D-02 1.86143942D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029717 -0.000164242 -0.000766902 2 6 -0.000421841 -0.003181609 -0.000321192 3 6 -0.000991935 0.001505143 0.002088680 4 6 0.000878291 0.000879389 0.000013233 5 6 0.001166975 0.000226578 -0.000218945 6 1 -0.000256285 0.000204475 -0.000351905 7 1 -0.000435991 -0.000176227 0.000131930 8 1 -0.000278534 -0.000138001 0.000322679 9 1 0.001179119 -0.000173863 -0.000046964 10 8 0.000451677 -0.000304737 -0.000841518 11 8 -0.000897348 0.003503435 -0.002151677 12 8 -0.001498465 -0.001215264 0.001287081 13 1 0.001240598 0.000546047 -0.001883766 14 8 -0.000535780 -0.000883430 -0.000194786 15 1 0.000069718 0.000238661 0.000223752 16 6 -0.000834554 0.001841901 -0.000677092 17 8 -0.000269182 -0.000809849 0.002212547 18 8 0.000094940 -0.001171341 -0.000604830 19 6 0.000442718 0.000817349 -0.000803950 20 1 0.000208596 -0.000066624 0.000047657 21 1 -0.000141501 -0.000132824 0.000096150 22 1 -0.000062463 -0.000273975 0.000146808 23 6 0.001511416 0.000895777 0.001208007 24 6 0.002222351 -0.003875638 0.001389814 25 6 -0.000955914 0.000830064 0.000503365 26 6 0.000600151 -0.000525599 -0.000683415 27 6 -0.000273453 -0.000108839 0.001289091 28 1 -0.000466174 -0.000775915 -0.000891384 29 1 0.000332753 -0.000015222 -0.000107915 30 1 -0.000176954 -0.000528655 0.000278321 31 1 0.000099138 0.000216175 -0.000269885 32 1 -0.000331688 -0.000007974 0.000562257 33 8 -0.000686248 0.002602345 -0.002089861 34 8 -0.000363535 0.001671187 0.000863146 35 8 0.001301295 0.000731173 -0.000789091 36 1 -0.000819456 0.000270238 0.000576100 37 8 0.000324139 0.000071404 0.000807736 38 1 -0.000410873 0.000037245 -0.000476488 39 6 -0.000476209 -0.000814418 0.000331955 40 8 -0.000205005 0.001450275 -0.000247125 41 8 0.000006043 -0.000457833 -0.000183130 42 6 0.000125903 0.000719944 -0.000079153 43 6 -0.000247470 -0.001162145 0.000552840 44 6 -0.000273165 0.000258199 0.000464324 45 6 0.000298758 0.000699726 -0.000871521 46 6 -0.000480111 -0.000717631 0.000650100 47 1 -0.000064175 0.000139655 -0.000135203 48 1 0.000087762 -0.000164696 0.000150602 49 1 0.000118278 -0.000334591 -0.000056457 50 1 -0.000282214 0.000333055 -0.000370554 51 1 -0.000921813 -0.000057940 0.000718587 52 8 -0.000801347 0.000116806 -0.000040479 53 8 0.001566029 0.000990576 -0.001687391 54 8 0.000081633 -0.000137997 0.000363962 55 1 -0.000305451 0.000021853 -0.000434280 56 8 0.000224204 -0.000922338 -0.000130305 57 1 0.000138747 0.000184559 0.000049686 58 6 0.000028099 -0.001139991 -0.000442580 59 8 -0.000506805 0.001475560 0.001409226 60 8 0.000323889 -0.000587970 0.000032845 61 6 -0.000258403 0.000304319 -0.000034770 62 1 0.000231859 -0.000128874 -0.000074272 63 1 -0.000157893 0.000033059 -0.000118252 64 1 0.000254313 -0.000546578 -0.000258271 65 6 0.000835420 0.000627675 -0.000366960 66 6 0.000301595 -0.000649327 -0.000945642 67 6 -0.001749268 0.001130044 -0.000367820 68 6 0.000542696 0.000471813 0.000149686 69 6 -0.001018486 -0.001191577 0.000473105 70 1 0.000017966 -0.000048438 0.000064201 71 1 -0.000145900 -0.000058557 0.000198813 72 1 0.000020336 0.000103718 0.000002422 73 1 -0.000190763 -0.000227843 -0.000473895 74 1 0.000098865 0.000093652 -0.000144495 75 8 -0.000343614 0.000272324 0.001397084 76 8 0.000464334 -0.000032100 0.000553327 77 1 -0.000240543 -0.000087402 -0.000101077 78 8 0.001103849 -0.000704150 -0.000367085 79 1 -0.000067115 -0.000065505 -0.000264234 80 8 -0.001962658 0.000223010 0.000040925 81 1 0.001320378 -0.000654085 -0.000252934 82 6 -0.000221069 0.000501488 -0.000396145 83 8 0.001219835 -0.000753838 -0.000166270 84 8 -0.000203136 -0.000041134 0.000358256 85 6 -0.001127775 0.000682687 0.000261387 86 1 0.000141796 -0.000121170 -0.000072143 87 1 0.000058331 0.000048194 -0.000018793 88 1 0.000106873 -0.000090935 0.000023266 89 6 0.000699595 -0.001595743 0.000116022 90 1 -0.000057497 0.000062898 0.000097309 91 1 0.000088521 0.000067164 0.000090034 92 1 -0.000136134 0.000213504 0.000083374 93 19 0.000952129 -0.000289714 0.000591113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875638 RMS 0.000800588 Leave Link 716 at Thu Oct 23 11:09:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007599921 RMS 0.000686953 Search for a local minimum. Step number 53 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68695D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 DE= -2.25D-04 DEPred=-2.42D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.3675D+00 1.0182D+00 Trust test= 9.29D-01 RLast= 3.39D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 ITU= -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 ITU= 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00154 0.00195 0.00253 0.00315 0.00349 Eigenvalues --- 0.00381 0.00385 0.00535 0.00557 0.00578 Eigenvalues --- 0.00753 0.00971 0.01040 0.01139 0.01247 Eigenvalues --- 0.01319 0.01380 0.01432 0.01500 0.01513 Eigenvalues --- 0.01525 0.01531 0.01553 0.01571 0.01612 Eigenvalues --- 0.01650 0.01693 0.01711 0.01752 0.01809 Eigenvalues --- 0.01904 0.01994 0.02012 0.02152 0.02233 Eigenvalues --- 0.02268 0.02565 0.02753 0.02815 0.03021 Eigenvalues --- 0.03091 0.03360 0.03477 0.03572 0.03619 Eigenvalues --- 0.03712 0.03747 0.03929 0.04042 0.04347 Eigenvalues --- 0.04392 0.04429 0.04470 0.04550 0.04764 Eigenvalues --- 0.04825 0.04839 0.04883 0.04992 0.05025 Eigenvalues --- 0.05118 0.05240 0.05292 0.05354 0.05457 Eigenvalues --- 0.05519 0.05592 0.05678 0.05760 0.05868 Eigenvalues --- 0.05983 0.06085 0.06207 0.06324 0.06355 Eigenvalues --- 0.06505 0.06554 0.06577 0.06650 0.06762 Eigenvalues --- 0.06928 0.07099 0.07190 0.07276 0.07379 Eigenvalues --- 0.07418 0.07538 0.07593 0.07732 0.07883 Eigenvalues --- 0.08277 0.08323 0.08668 0.08782 0.09049 Eigenvalues --- 0.09114 0.09599 0.10040 0.10174 0.10218 Eigenvalues --- 0.10331 0.10349 0.10373 0.10447 0.10783 Eigenvalues --- 0.10790 0.10844 0.10868 0.11461 0.11897 Eigenvalues --- 0.12001 0.12139 0.13654 0.13940 0.14218 Eigenvalues --- 0.15072 0.15258 0.15434 0.15581 0.15766 Eigenvalues --- 0.15861 0.15905 0.15943 0.15976 0.15977 Eigenvalues --- 0.15993 0.16000 0.16003 0.16014 0.16015 Eigenvalues --- 0.16027 0.16031 0.16039 0.16083 0.16124 Eigenvalues --- 0.16146 0.16263 0.16322 0.16605 0.16861 Eigenvalues --- 0.16909 0.17553 0.17885 0.17967 0.18401 Eigenvalues --- 0.19051 0.19482 0.19539 0.19720 0.19877 Eigenvalues --- 0.20345 0.20954 0.21212 0.21760 0.22454 Eigenvalues --- 0.22805 0.23588 0.23796 0.24031 0.24147 Eigenvalues --- 0.24246 0.24700 0.24757 0.24880 0.24972 Eigenvalues --- 0.25004 0.25096 0.25157 0.25436 0.25542 Eigenvalues --- 0.25788 0.26159 0.26339 0.26452 0.26721 Eigenvalues --- 0.26789 0.27113 0.27330 0.27522 0.28150 Eigenvalues --- 0.28522 0.28812 0.29018 0.29444 0.29733 Eigenvalues --- 0.30898 0.31168 0.31217 0.31465 0.31499 Eigenvalues --- 0.31516 0.31541 0.31603 0.31622 0.31668 Eigenvalues --- 0.31723 0.31737 0.31816 0.31928 0.31988 Eigenvalues --- 0.32002 0.32074 0.32122 0.32147 0.32774 Eigenvalues --- 0.33252 0.33298 0.33455 0.33592 0.33954 Eigenvalues --- 0.33987 0.34142 0.34161 0.34199 0.34223 Eigenvalues --- 0.34239 0.34376 0.34379 0.34428 0.34470 Eigenvalues --- 0.37398 0.38073 0.38336 0.39196 0.39631 Eigenvalues --- 0.40181 0.40859 0.41301 0.41555 0.42051 Eigenvalues --- 0.42322 0.43134 0.43288 0.43422 0.43667 Eigenvalues --- 0.43769 0.43962 0.44319 0.44506 0.44663 Eigenvalues --- 0.44922 0.45153 0.45534 0.45765 0.45846 Eigenvalues --- 0.46165 0.46474 0.47463 0.49272 0.51178 Eigenvalues --- 0.52205 0.52865 0.54383 0.54854 0.55820 Eigenvalues --- 0.56685 0.56907 0.57633 0.57742 0.57874 Eigenvalues --- 0.58014 0.58222 0.60081 0.65831 0.77309 Eigenvalues --- 0.91301 0.97419 0.98307 0.99068 1.01373 Eigenvalues --- 1.58093 1.89368 8.33032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.52052953D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.21D-04 SmlDif= 1.00D-05 RMS Error= 0.9860514375D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.53658 -0.61896 -0.40958 0.29027 0.20168 Iteration 1 RMS(Cart)= 0.03285417 RMS(Int)= 0.00050000 Iteration 2 RMS(Cart)= 0.00091389 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00003089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003089 ITry= 1 IFail=0 DXMaxC= 2.44D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53355 -0.00022 -0.00033 0.00065 0.00031 2.53387 R2 2.57552 -0.00006 -0.00033 -0.00113 -0.00145 2.57406 R3 2.83494 -0.00028 0.00054 0.00030 0.00084 2.83578 R4 2.88605 0.00182 0.00141 0.00060 0.00201 2.88806 R5 2.06236 -0.00001 -0.00019 -0.00010 -0.00029 2.06207 R6 2.73770 -0.00040 0.00076 0.00296 0.00372 2.74143 R7 2.63636 0.00088 0.00022 -0.00202 -0.00180 2.63457 R8 2.90417 -0.00013 -0.00042 0.00030 -0.00012 2.90405 R9 2.08106 0.00033 0.00033 0.00037 0.00070 2.08176 R10 2.67204 -0.00068 -0.00026 -0.00246 -0.00272 2.66932 R11 2.84020 0.00035 0.00035 -0.00067 -0.00033 2.83987 R12 2.07470 0.00023 0.00003 0.00032 0.00036 2.07506 R13 2.69575 0.00076 0.00017 0.00053 0.00070 2.69645 R14 2.04502 0.00031 0.00018 -0.00049 -0.00031 2.04472 R15 2.72171 -0.00147 -0.00011 -0.00171 -0.00182 2.71989 R16 1.83182 0.00217 0.00098 0.00140 0.00238 1.83420 R17 1.83641 -0.00014 0.00006 -0.00009 -0.00003 1.83637 R18 2.50779 0.00175 0.00110 0.00073 0.00182 2.50962 R19 2.31863 -0.00033 -0.00012 0.00011 -0.00001 2.31863 R20 2.73617 -0.00071 0.00009 0.00000 0.00009 2.73626 R21 2.06410 -0.00014 -0.00017 -0.00018 -0.00034 2.06376 R22 2.06100 0.00009 -0.00007 0.00033 0.00026 2.06126 R23 2.05945 0.00017 0.00007 -0.00001 0.00006 2.05952 R24 2.90234 0.00015 0.00000 0.00042 0.00039 2.90273 R25 2.07143 0.00104 0.00065 0.00050 0.00115 2.07257 R26 2.68671 -0.00016 -0.00031 -0.00002 -0.00036 2.68635 R27 2.89423 -0.00105 -0.00178 -0.00010 -0.00188 2.89235 R28 2.93010 -0.00104 -0.00019 0.00063 0.00047 2.93057 R29 2.06651 0.00061 -0.00014 -0.00036 -0.00050 2.06601 R30 2.68623 0.00298 0.00155 0.00170 0.00326 2.68948 R31 2.64511 -0.00126 0.00026 0.00089 0.00115 2.64625 R32 2.92955 0.00008 0.00014 -0.00019 -0.00002 2.92954 R33 2.08093 -0.00013 -0.00031 0.00022 -0.00010 2.08084 R34 2.66923 -0.00023 -0.00022 -0.00026 -0.00048 2.66876 R35 2.89184 0.00068 0.00085 0.00043 0.00128 2.89312 R36 2.07996 -0.00016 -0.00054 -0.00032 -0.00085 2.07911 R37 2.68211 0.00016 0.00042 0.00061 0.00104 2.68315 R38 2.06778 0.00010 -0.00011 0.00000 -0.00011 2.06768 R39 2.71675 -0.00030 -0.00030 -0.00060 -0.00090 2.71585 R40 1.85497 -0.00059 -0.00013 0.00007 -0.00006 1.85491 R41 1.83513 0.00001 -0.00005 -0.00045 -0.00050 1.83463 R42 2.54816 0.00043 0.00069 -0.00096 -0.00026 2.54790 R43 2.28307 -0.00005 -0.00007 -0.00024 -0.00031 2.28276 R44 2.74520 -0.00137 -0.00054 -0.00150 -0.00204 2.74316 R45 2.91548 -0.00054 -0.00007 0.00163 0.00157 2.91705 R46 2.08215 -0.00001 -0.00018 -0.00050 -0.00068 2.08147 R47 2.69144 -0.00137 -0.00028 -0.00073 -0.00101 2.69043 R48 2.89863 -0.00156 -0.00092 -0.00016 -0.00108 2.89755 R49 2.91205 -0.00034 -0.00049 -0.00069 -0.00118 2.91088 R50 2.05052 0.00116 0.00055 0.00055 0.00110 2.05162 R51 2.73156 -0.00045 0.00046 -0.00061 -0.00015 2.73141 R52 2.65202 -0.00044 0.00016 -0.00024 -0.00008 2.65194 R53 2.94923 0.00002 -0.00007 -0.00085 -0.00092 2.94831 R54 2.07977 0.00023 0.00004 0.00003 0.00007 2.07984 R55 2.67912 -0.00016 -0.00013 0.00000 -0.00013 2.67899 R56 2.89868 0.00081 0.00041 0.00017 0.00058 2.89926 R57 2.07389 0.00018 -0.00002 -0.00010 -0.00011 2.07378 R58 2.69633 0.00035 0.00025 0.00047 0.00072 2.69706 R59 2.05815 0.00041 0.00016 0.00046 0.00062 2.05878 R60 2.70690 -0.00045 -0.00062 -0.00064 -0.00125 2.70565 R61 1.84147 -0.00048 -0.00006 -0.00038 -0.00044 1.84102 R62 1.83395 -0.00009 0.00001 -0.00013 -0.00012 1.83383 R63 2.58219 0.00134 0.00130 0.00542 0.00673 2.58891 R64 2.27445 -0.00013 -0.00007 -0.00137 -0.00145 2.27300 R65 6.68413 0.00008 -0.01881 -0.05148 -0.07029 6.61384 R66 2.73749 -0.00009 0.00007 0.00132 0.00139 2.73888 R67 2.06704 0.00012 0.00003 0.00006 0.00009 2.06713 R68 2.06156 -0.00002 0.00000 0.00011 0.00011 2.06168 R69 2.06083 0.00039 0.00032 0.00048 0.00080 2.06163 R70 2.90201 0.00076 0.00058 0.00012 0.00071 2.90272 R71 2.07983 0.00006 -0.00012 -0.00018 -0.00030 2.07953 R72 2.70281 -0.00061 0.00004 0.00046 0.00051 2.70331 R73 2.89610 -0.00016 -0.00016 -0.00048 -0.00063 2.89547 R74 2.89651 0.00051 0.00026 0.00062 0.00087 2.89738 R75 2.06999 0.00018 0.00006 0.00008 0.00014 2.07013 R76 2.67118 -0.00068 -0.00004 -0.00049 -0.00053 2.67065 R77 2.66982 0.00039 0.00004 0.00061 0.00065 2.67046 R78 2.90155 0.00046 0.00002 0.00035 0.00037 2.90192 R79 2.06070 -0.00018 -0.00018 -0.00047 -0.00065 2.06005 R80 2.69877 -0.00137 -0.00047 -0.00138 -0.00185 2.69692 R81 2.90944 0.00042 -0.00020 0.00204 0.00184 2.91128 R82 2.07602 0.00002 -0.00008 -0.00017 -0.00025 2.07578 R83 2.68577 0.00078 0.00030 0.00033 0.00063 2.68641 R84 2.07298 -0.00003 -0.00002 0.00014 0.00012 2.07310 R85 1.83553 -0.00027 -0.00004 -0.00008 -0.00011 1.83542 R86 1.84029 -0.00027 -0.00004 -0.00016 -0.00020 1.84009 R87 1.84981 -0.00132 -0.00036 -0.00063 -0.00100 1.84881 R88 2.52149 0.00023 0.00020 0.00049 0.00069 2.52218 R89 2.29162 0.00002 0.00003 -0.00021 -0.00018 2.29144 R90 2.73255 -0.00099 -0.00050 -0.00079 -0.00129 2.73126 R91 2.06415 0.00010 0.00005 0.00012 0.00017 2.06432 R92 2.05804 0.00008 0.00007 0.00006 0.00013 2.05817 R93 2.06392 0.00009 0.00006 0.00010 0.00016 2.06408 R94 2.05977 0.00003 -0.00002 0.00010 0.00008 2.05985 R95 2.06154 -0.00007 -0.00012 0.00002 -0.00011 2.06143 R96 2.06325 0.00021 0.00009 0.00037 0.00046 2.06371 A1 2.17865 0.00040 0.00016 0.00003 0.00019 2.17884 A2 2.19317 -0.00050 -0.00168 -0.00107 -0.00275 2.19042 A3 1.90402 0.00010 0.00148 0.00103 0.00251 1.90653 A4 1.93003 0.00098 0.00163 0.00263 0.00426 1.93429 A5 1.94144 0.00014 0.00061 -0.00106 -0.00045 1.94099 A6 1.90615 0.00024 0.00046 -0.00388 -0.00341 1.90274 A7 1.90435 -0.00059 -0.00204 -0.00149 -0.00350 1.90085 A8 1.97424 0.00009 -0.00026 0.00236 0.00215 1.97639 A9 1.80459 -0.00099 -0.00065 0.00128 0.00063 1.80522 A10 1.92551 -0.00014 -0.00019 0.00197 0.00178 1.92729 A11 1.87039 0.00007 -0.00041 -0.00115 -0.00155 1.86884 A12 1.94024 -0.00026 0.00011 -0.00145 -0.00134 1.93890 A13 1.90101 0.00034 0.00057 -0.00050 0.00008 1.90108 A14 1.87585 0.00022 0.00062 0.00153 0.00215 1.87801 A15 1.95100 -0.00023 -0.00070 -0.00036 -0.00106 1.94994 A16 1.91792 -0.00031 -0.00005 0.00204 0.00199 1.91991 A17 1.87727 0.00016 0.00005 -0.00058 -0.00053 1.87674 A18 1.94178 0.00006 -0.00055 0.00051 -0.00003 1.94175 A19 1.90387 0.00017 0.00071 -0.00052 0.00019 1.90406 A20 1.87300 0.00023 0.00106 -0.00094 0.00012 1.87312 A21 1.94997 -0.00031 -0.00119 -0.00046 -0.00166 1.94832 A22 2.10491 0.00026 0.00012 0.00100 0.00111 2.10602 A23 2.10122 0.00015 -0.00002 0.00113 0.00111 2.10233 A24 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-1.89332 0.00016 -0.00268 0.00600 0.00332 -1.88999 D161 0.23464 -0.00031 -0.00398 0.00584 0.00186 0.23650 D162 -1.84181 0.00008 -0.00302 0.00707 0.00405 -1.83776 D163 0.20362 0.00012 -0.00302 0.00733 0.00431 0.20793 D164 2.33158 -0.00036 -0.00433 0.00717 0.00284 2.33442 D165 0.90577 0.00002 0.00119 -0.00019 0.00099 0.90677 D166 3.05864 -0.00024 0.00125 -0.00182 -0.00056 3.05808 D167 -1.15847 -0.00014 0.00126 -0.00079 0.00047 -1.15800 D168 -1.31000 0.00062 0.00393 -0.00500 -0.00107 -1.31108 D169 0.71910 -0.00007 0.00277 -0.00457 -0.00178 0.71731 D170 2.84431 0.00006 0.00197 -0.00556 -0.00358 2.84073 D171 2.94987 0.00053 0.00427 -0.00529 -0.00103 2.94884 D172 -1.30421 -0.00017 0.00311 -0.00485 -0.00174 -1.30595 D173 0.82100 -0.00003 0.00231 -0.00584 -0.00353 0.81746 D174 0.86522 0.00046 0.00451 -0.00622 -0.00171 0.86351 D175 2.89432 -0.00024 0.00335 -0.00579 -0.00243 2.89190 D176 -1.26366 -0.00010 0.00255 -0.00678 -0.00422 -1.26788 D177 -1.33862 0.00001 -0.00122 -0.00750 -0.00872 -1.34733 D178 2.79762 0.00032 -0.00177 -0.00720 -0.00898 2.78864 D179 0.74299 -0.00012 -0.00225 -0.00793 -0.01019 0.73280 D180 -3.03972 0.00040 -0.00345 -0.00605 -0.00950 -3.04922 D181 -0.98536 0.00024 -0.00408 -0.00739 -0.01146 -0.99682 D182 1.18556 -0.00004 -0.00516 -0.00578 -0.01094 1.17463 D183 1.01202 0.00158 0.00908 0.07046 0.07936 1.09138 D184 -2.15820 0.00073 0.01030 0.06630 0.07639 -2.08181 D185 2.21310 -0.00162 0.00422 0.04208 0.04670 2.25980 D186 1.26316 -0.00009 -0.00229 0.00534 0.00305 1.26621 D187 -2.97029 0.00002 -0.00159 0.00690 0.00531 -2.96498 D188 -0.88403 0.00037 -0.00125 0.00665 0.00540 -0.87863 D189 -3.03872 -0.00058 -0.00345 0.00139 -0.00206 -3.04078 D190 1.10114 0.00029 -0.00193 0.00169 -0.00024 1.10090 D191 -0.97211 -0.00005 -0.00235 0.00090 -0.00145 -0.97357 D192 1.13933 -0.00054 -0.00276 -0.00007 -0.00282 1.13651 D193 -1.00400 0.00034 -0.00124 0.00024 -0.00101 -1.00500 D194 -3.07725 -0.00001 -0.00166 -0.00056 -0.00221 -3.07947 D195 -0.99205 -0.00070 -0.00311 0.00176 -0.00135 -0.99340 D196 -3.13537 0.00018 -0.00159 0.00206 0.00047 -3.13490 D197 1.07455 -0.00017 -0.00201 0.00127 -0.00074 1.07381 D198 1.00255 -0.00047 -0.00162 -0.00274 -0.00435 0.99820 D199 -1.08697 -0.00035 -0.00130 -0.00368 -0.00499 -1.09196 D200 -3.12133 -0.00046 -0.00085 -0.00518 -0.00604 -3.12737 D201 2.79816 0.00005 -0.00093 0.00973 0.00881 2.80698 D202 -0.39277 -0.00018 -0.00263 0.01117 0.00855 -0.38421 D203 -1.42668 -0.00004 -0.00043 0.00985 0.00942 -1.41726 D204 1.66558 -0.00027 -0.00213 0.01130 0.00916 1.67474 D205 0.63698 0.00015 -0.00114 0.01160 0.01046 0.64744 D206 -2.55394 -0.00008 -0.00284 0.01304 0.01020 -2.54375 D207 2.99134 -0.00011 0.00061 -0.00149 -0.00087 2.99047 D208 0.93396 0.00004 0.00154 -0.00072 0.00082 0.93478 D209 -1.10155 0.00016 0.00117 -0.00017 0.00100 -1.10055 D210 0.97169 -0.00015 0.00021 -0.00126 -0.00106 0.97063 D211 -1.08570 0.00000 0.00113 -0.00050 0.00064 -1.08506 D212 -3.12121 0.00012 0.00077 0.00005 0.00082 -3.12039 D213 -1.18614 0.00003 0.00051 -0.00227 -0.00177 -1.18791 D214 3.03966 0.00018 0.00143 -0.00150 -0.00007 3.03959 D215 1.00415 0.00030 0.00107 -0.00096 0.00010 1.00425 D216 -0.96781 0.00008 0.00189 0.00275 0.00462 -0.96319 D217 -3.05889 0.00004 0.00152 0.00317 0.00469 -3.05420 D218 1.11201 0.00017 0.00159 0.00425 0.00583 1.11784 D219 -2.97956 0.00010 0.00027 0.00026 0.00053 -2.97903 D220 -0.87169 0.00014 0.00015 -0.00059 -0.00044 -0.87213 D221 1.17550 -0.00014 0.00004 -0.00165 -0.00161 1.17389 D222 -1.03170 -0.00005 -0.00223 -0.00133 -0.00356 -1.03526 D223 0.98985 -0.00002 -0.00243 -0.00022 -0.00265 0.98720 D224 3.10416 -0.00004 -0.00101 -0.00204 -0.00306 3.10110 D225 1.02051 -0.00003 -0.00310 -0.00179 -0.00489 1.01562 D226 3.04206 0.00001 -0.00330 -0.00068 -0.00398 3.03808 D227 -1.12681 -0.00002 -0.00188 -0.00250 -0.00438 -1.13120 D228 3.06024 -0.00009 -0.00261 -0.00198 -0.00458 3.05565 D229 -1.20140 -0.00005 -0.00280 -0.00087 -0.00367 -1.20507 D230 0.91291 -0.00007 -0.00138 -0.00269 -0.00408 0.90883 D231 -0.82330 0.00013 -0.00033 0.00200 0.00167 -0.82163 D232 1.33825 -0.00008 -0.00032 0.00190 0.00159 1.33984 D233 -2.87958 -0.00002 -0.00029 0.00196 0.00167 -2.87791 D234 -1.01119 0.00012 0.00266 0.00514 0.00780 -1.00340 D235 1.03211 0.00023 0.00288 0.00280 0.00568 1.03778 D236 3.09919 0.00043 0.00380 0.00366 0.00746 3.10665 D237 -3.06049 -0.00005 0.00275 0.00439 0.00713 -3.05336 D238 -1.01719 0.00006 0.00297 0.00204 0.00501 -1.01218 D239 1.04989 0.00026 0.00389 0.00291 0.00680 1.05669 D240 1.14376 0.00003 0.00211 0.00566 0.00777 1.15153 D241 -3.09613 0.00015 0.00233 0.00332 0.00565 -3.09048 D242 -1.02905 0.00034 0.00325 0.00419 0.00744 -1.02160 D243 -1.46722 -0.00037 -0.00248 0.00329 0.00082 -1.46640 D244 2.69372 -0.00027 -0.00078 0.00317 0.00238 2.69610 D245 0.64405 -0.00023 -0.00120 0.00276 0.00156 0.64561 D246 3.10402 -0.00018 -0.00091 0.00061 -0.00030 3.10371 D247 0.01286 0.00007 0.00082 -0.00084 -0.00002 0.01283 D248 1.07191 0.00002 -0.00044 -0.00046 -0.00091 1.07100 D249 -3.12587 -0.00001 -0.00051 -0.00057 -0.00108 -3.12695 D250 -1.03579 -0.00007 -0.00062 -0.00061 -0.00123 -1.03702 Item Value Threshold Converged? Maximum Force 0.007600 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.244348 0.001800 NO RMS Displacement 0.033177 0.001200 NO Predicted change in Energy=-2.216453D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:09:36 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334458 -0.055007 2.314470 2 6 0 -4.324967 -0.505854 0.148675 3 6 0 -5.562352 0.211789 0.686774 4 6 0 -5.799579 -0.159100 2.159116 5 6 0 -4.521488 -0.018500 2.937002 6 1 0 -6.421326 -0.132047 0.088858 7 1 0 -6.543561 0.541475 2.560922 8 1 0 -4.575579 0.141781 4.005716 9 1 0 -4.489713 -1.583677 0.105379 10 8 0 -3.163157 -0.240671 0.975964 11 8 0 -3.978527 0.047582 -1.083132 12 8 0 -5.406211 1.614055 0.619328 13 1 0 -5.175433 1.820470 -0.300582 14 8 0 -6.228904 -1.513708 2.288601 15 1 0 -7.161712 -1.565402 2.021153 16 6 0 -2.011155 0.273111 2.941439 17 8 0 -1.683215 -0.162099 4.152520 18 8 0 -1.205152 0.973460 2.337030 19 6 0 -2.393401 -1.195416 4.876739 20 1 0 -3.122421 -0.736510 5.548012 21 1 0 -2.887835 -1.889606 4.195992 22 1 0 -1.629065 -1.707479 5.460994 23 6 0 -2.628405 0.077425 -2.995853 24 6 0 -1.292461 -1.298112 -1.450597 25 6 0 -2.138220 -2.531989 -1.859491 26 6 0 -3.545724 -2.132994 -2.372317 27 6 0 -3.827325 -0.628394 -2.344792 28 1 0 -2.483507 -0.309217 -4.011920 29 1 0 -2.269678 -3.104682 -0.928238 30 1 0 -3.536590 -2.380501 -3.444294 31 1 0 -4.727588 -0.435057 -2.935849 32 1 0 -1.569234 -1.062418 -0.419524 33 8 0 -1.445094 -0.119078 -2.232976 34 8 0 0.080008 -1.564429 -1.370939 35 8 0 -1.544031 -3.337169 -2.856016 36 1 0 -0.705775 -3.703669 -2.500359 37 8 0 -4.607855 -2.813321 -1.720367 38 1 0 -4.520146 -3.760960 -1.912261 39 6 0 -2.937642 1.568006 -3.154508 40 8 0 -2.144027 2.388453 -2.436922 41 8 0 -3.835311 1.946713 -3.868649 42 6 0 1.778944 -0.391278 -2.668420 43 6 0 2.637055 -1.098394 -0.506031 44 6 0 2.995566 -2.377765 -1.285402 45 6 0 1.878346 -2.807951 -2.285863 46 6 0 0.900627 -1.654889 -2.547313 47 1 0 2.643031 -0.652398 -3.299606 48 1 0 3.122094 -3.176463 -0.538810 49 1 0 2.389214 -3.042868 -3.228257 50 1 0 0.305909 -1.819073 -3.445240 51 1 0 1.830257 -1.304869 0.190481 52 8 0 2.223792 -0.015272 -1.369308 53 8 0 3.775527 -0.627937 0.166227 54 8 0 4.181008 -2.186806 -2.039078 55 1 0 4.846482 -1.845092 -1.414981 56 8 0 1.108457 -3.922588 -1.836627 57 1 0 1.627550 -4.731545 -1.970223 58 6 0 1.081368 0.780216 -3.369885 59 8 0 1.231901 2.023982 -2.815564 60 8 0 0.401164 0.614308 -4.347930 61 6 0 2.568827 2.579721 -2.749172 62 1 0 2.885111 2.872268 -3.754630 63 1 0 2.492181 3.468931 -2.121722 64 1 0 3.273882 1.873403 -2.308465 65 6 0 5.053009 0.265396 1.948529 66 6 0 4.272415 2.504485 1.560718 67 6 0 2.877514 1.980096 1.200080 68 6 0 2.615001 0.673366 1.962772 69 6 0 3.697603 -0.349320 1.568459 70 1 0 5.072939 0.398539 3.040702 71 1 0 2.864245 1.764567 0.131549 72 1 0 2.730992 0.855723 3.039754 73 1 0 3.551270 -1.280995 2.128864 74 1 0 4.553734 3.349198 0.922465 75 8 0 5.261328 1.527157 1.307447 76 8 0 4.201657 2.897464 2.916279 77 1 0 5.017462 3.371776 3.146146 78 8 0 1.856185 2.952849 1.417781 79 1 0 2.007308 3.335214 2.300456 80 8 0 1.312129 0.164024 1.709788 81 1 0 0.661171 0.595300 2.299211 82 6 0 6.214712 -0.667419 1.590776 83 8 0 7.373632 -0.008428 1.527483 84 8 0 6.084211 -1.863790 1.442409 85 6 0 8.535708 -0.819364 1.243038 86 1 0 8.430736 -1.298596 0.267006 87 1 0 9.376514 -0.127074 1.244979 88 1 0 8.659443 -1.586137 2.011017 89 6 0 -2.391856 3.800882 -2.662353 90 1 0 -1.606562 4.325392 -2.117967 91 1 0 -2.337017 4.023965 -3.728751 92 1 0 -3.378348 4.074374 -2.282028 93 19 0 -0.293721 1.564414 -0.248439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0778985 0.0382629 0.0341572 Leave Link 202 at Thu Oct 23 11:09:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9417.4931903504 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:09:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 792 794 798 798 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:09:39 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:09:39 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.004819 -0.000062 -0.000571 Rot= 1.000000 0.000125 0.000227 0.000259 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83957539766 Leave Link 401 at Thu Oct 23 11:09:59 2014, MaxMem= 1048576000 cpu: 159.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06362459641 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06362459641 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-03 BMatP= 3.86D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.21D-04 MaxDP=1.03D-02 OVMax= 1.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 E= -3496.07079139999 Delta-E= -0.007166803574 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07079139999 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 3.86D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.548D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=2.36D-03 DE=-7.17D-03 OVMax= 3.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 1.07D+00 E= -3496.07079338866 Delta-E= -0.000001988676 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07079338866 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 9.64D-05 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: -0.472D-01 0.626D+00 0.421D+00 Coeff-En: 0.000D+00 0.494D+00 0.506D+00 Coeff: -0.188D-01 0.547D+00 0.472D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=2.36D-03 DE=-1.99D-06 OVMax= 2.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 1.08D+00 3.83D-01 E= -3496.07089255956 Delta-E= -0.000099170895 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07089255956 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.168D-01 0.184D+00 0.308D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.170D+00 0.830D+00 Coeff: -0.168D-01 0.184D+00 0.308D+00 0.526D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=8.03D-04 DE=-9.92D-05 OVMax= 1.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.09D+00 5.23D-01 6.17D-01 E= -3496.07091169456 Delta-E= -0.000019135005 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07091169456 IErMin= 5 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.579D-01 0.162D+00 0.347D+00 0.440D+00 Coeff: -0.615D-02 0.579D-01 0.162D+00 0.347D+00 0.440D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.61D-04 DE=-1.91D-05 OVMax= 2.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.09D+00 5.34D-01 6.93D-01 6.06D-01 E= -3496.07091346832 Delta-E= -0.000001773753 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07091346832 IErMin= 6 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-03-0.321D-02 0.292D-01 0.799D-01 0.195D+00 0.700D+00 Coeff: -0.250D-03-0.321D-02 0.292D-01 0.799D-01 0.195D+00 0.700D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=4.27D-05 DE=-1.77D-06 OVMax= 7.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.09D+00 5.40D-01 7.08D-01 6.51D-01 CP: 7.65D-01 E= -3496.07091353374 Delta-E= -0.000000065422 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07091353374 IErMin= 7 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-03-0.835D-02-0.130D-02 0.546D-02 0.567D-01 0.361D+00 Coeff-Com: 0.586D+00 Coeff: 0.514D-03-0.835D-02-0.130D-02 0.546D-02 0.567D-01 0.361D+00 Coeff: 0.586D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.52D-05 DE=-6.54D-08 OVMax= 2.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.09D+00 5.40D-01 7.10D-01 6.67D-01 CP: 8.30D-01 7.11D-01 E= -3496.07091354395 Delta-E= -0.000000010208 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07091354395 IErMin= 8 ErrMin= 6.60D-07 ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.400D-02-0.312D-02-0.462D-02 0.112D-01 0.123D+00 Coeff-Com: 0.314D+00 0.564D+00 Coeff: 0.282D-03-0.400D-02-0.312D-02-0.462D-02 0.112D-01 0.123D+00 Coeff: 0.314D+00 0.564D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=9.30D-06 DE=-1.02D-08 OVMax= 1.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.70D-08 CP: 1.00D+00 1.09D+00 5.40D-01 7.10D-01 6.71D-01 CP: 8.45D-01 7.73D-01 6.89D-01 E= -3496.07091354518 Delta-E= -0.000000001231 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07091354518 IErMin= 9 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-04-0.101D-02-0.157D-02-0.369D-02-0.250D-02 0.160D-01 Coeff-Com: 0.963D-01 0.360D+00 0.536D+00 Coeff: 0.864D-04-0.101D-02-0.157D-02-0.369D-02-0.250D-02 0.160D-01 Coeff: 0.963D-01 0.360D+00 0.536D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=4.78D-06 DE=-1.23D-09 OVMax= 8.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.09D+00 5.40D-01 7.11D-01 6.71D-01 CP: 8.47D-01 7.91D-01 7.94D-01 6.79D-01 E= -3496.07091354580 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 9.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07091354580 IErMin=10 ErrMin= 9.73D-08 ErrMax= 9.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-05 0.612D-04-0.422D-03-0.148D-02-0.334D-02-0.101D-01 Coeff-Com: 0.657D-02 0.121D+00 0.298D+00 0.589D+00 Coeff: 0.538D-05 0.612D-04-0.422D-03-0.148D-02-0.334D-02-0.101D-01 Coeff: 0.657D-02 0.121D+00 0.298D+00 0.589D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=1.04D-06 DE=-6.20D-10 OVMax= 1.97D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.83D-09 CP: 1.00D+00 1.09D+00 5.40D-01 7.11D-01 6.71D-01 CP: 8.48D-01 7.97D-01 8.11D-01 7.49D-01 6.84D-01 E= -3496.07091354533 Delta-E= 0.000000000466 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.07091354580 IErMin=11 ErrMin= 2.64D-08 ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-05 0.134D-03-0.767D-04-0.437D-03-0.154D-02-0.700D-02 Coeff-Com: -0.614D-02 0.291D-01 0.107D+00 0.322D+00 0.557D+00 Coeff: -0.535D-05 0.134D-03-0.767D-04-0.437D-03-0.154D-02-0.700D-02 Coeff: -0.614D-02 0.291D-01 0.107D+00 0.322D+00 0.557D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=1.90D-07 DE= 4.66D-10 OVMax= 4.55D-07 SCF Done: E(RB3LYP) = -3496.07091355 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0075 KE= 3.470002746492D+03 PE=-2.700697082975D+04 EE= 1.062340397937D+04 Leave Link 502 at Thu Oct 23 11:15:32 2014, MaxMem= 1048576000 cpu: 2652.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:15:33 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:15:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:17:09 2014, MaxMem= 1048576000 cpu: 761.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61591584D-01 4.21051680D-02 1.84971351D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064760 0.000266581 -0.000078882 2 6 0.000313431 -0.002757071 0.000730022 3 6 -0.000835162 0.000597160 0.001569924 4 6 0.000586212 0.000800682 -0.000152376 5 6 0.000929234 0.000074976 -0.000350283 6 1 -0.000196452 0.000111052 -0.000239390 7 1 -0.000307874 -0.000128198 0.000107625 8 1 -0.000136099 -0.000158418 0.000403256 9 1 0.000846584 0.000055589 -0.000111936 10 8 0.000328663 -0.000387427 -0.000750197 11 8 -0.001212845 0.003472297 -0.002259294 12 8 -0.000926616 -0.000354513 0.000575657 13 1 0.000824285 0.000405159 -0.000921387 14 8 -0.000335434 -0.000752245 -0.000215394 15 1 0.000066268 0.000214262 0.000229299 16 6 -0.000167410 0.000800069 -0.000939620 17 8 -0.000484460 -0.000486857 0.001889879 18 8 -0.000856123 -0.000452115 -0.000058895 19 6 0.000366303 0.000883483 -0.000927808 20 1 0.000132487 -0.000096947 0.000118444 21 1 -0.000205985 -0.000047874 0.000115410 22 1 -0.000007395 -0.000213982 0.000077253 23 6 0.001204799 0.000302979 0.000826145 24 6 0.001829107 -0.003372040 0.000994970 25 6 -0.000506481 0.001033121 0.000667933 26 6 0.000129597 -0.000579830 -0.000373847 27 6 -0.000082111 -0.000639074 0.001097932 28 1 -0.000273590 -0.000459467 -0.000617084 29 1 0.000373236 0.000003440 -0.000135293 30 1 -0.000136059 -0.000269756 0.000123132 31 1 0.000013514 0.000023103 -0.000246504 32 1 -0.000263188 -0.000012732 0.000416792 33 8 -0.000620077 0.002257284 -0.001680119 34 8 -0.000601428 0.001429522 0.000853404 35 8 0.001103682 0.000471980 -0.001003044 36 1 -0.000796009 -0.000081781 0.000688770 37 8 0.000144720 0.000321719 0.000416993 38 1 -0.000249121 -0.000131015 -0.000376482 39 6 0.000451861 -0.000300760 0.000518522 40 8 0.000151442 0.000919211 -0.000301943 41 8 -0.000362975 -0.000302224 -0.000230187 42 6 -0.000323478 0.000652313 0.000372788 43 6 -0.000161402 -0.000557300 0.000293548 44 6 -0.000254284 0.000170321 0.000409443 45 6 0.000333957 0.000685589 -0.000555670 46 6 -0.000238406 -0.000522092 0.000096873 47 1 -0.000039862 0.000142320 -0.000099678 48 1 0.000137725 -0.000230909 0.000007495 49 1 0.000059841 -0.000265136 -0.000073844 50 1 -0.000089384 0.000311500 -0.000171932 51 1 -0.000714950 -0.000059518 0.000598159 52 8 -0.000608199 0.000408473 -0.000491165 53 8 0.001131788 0.000564929 -0.001585773 54 8 0.000133838 -0.000198067 0.000434450 55 1 -0.000169342 0.000088553 -0.000293477 56 8 0.000013937 -0.000650751 -0.000259959 57 1 0.000189633 0.000130926 0.000094749 58 6 -0.000186936 -0.000691221 -0.000523273 59 8 0.000054568 0.001201437 0.001220007 60 8 0.000229804 -0.000626850 0.000037868 61 6 -0.000762041 0.000100622 -0.000175341 62 1 0.000216765 -0.000213201 -0.000060661 63 1 -0.000050536 -0.000085406 -0.000001858 64 1 0.000291953 -0.000543270 -0.000001818 65 6 0.000475294 0.000696444 -0.000448447 66 6 0.000261851 -0.000379347 -0.000836493 67 6 -0.000966643 0.000636867 -0.000264149 68 6 0.000530113 0.000068290 -0.000036182 69 6 -0.000831840 -0.000608427 0.000911680 70 1 0.000047234 0.000029613 0.000149652 71 1 -0.000046626 -0.000120233 -0.000035856 72 1 0.000167547 0.000081178 0.000057887 73 1 -0.000137271 -0.000112694 -0.000387692 74 1 0.000105201 0.000068439 -0.000125632 75 8 -0.000297702 0.000099046 0.001304228 76 8 0.000284406 -0.000142301 0.000415889 77 1 -0.000193635 -0.000079371 -0.000095978 78 8 0.000660757 -0.000419248 -0.000135323 79 1 0.000010620 -0.000007475 -0.000158101 80 8 -0.000872385 0.000384610 -0.000127957 81 1 0.000716108 -0.001119625 -0.000420024 82 6 0.000026919 0.000590621 -0.000347759 83 8 0.000696916 -0.000689560 -0.000110927 84 8 -0.000011823 -0.000194642 0.000357423 85 6 -0.000774758 0.000498368 0.000165684 86 1 0.000088805 -0.000090073 -0.000043483 87 1 0.000031211 0.000035696 -0.000004857 88 1 0.000072202 -0.000064934 0.000018640 89 6 0.000402427 -0.001281707 0.000359303 90 1 -0.000063572 0.000022965 0.000083152 91 1 0.000090837 0.000067258 0.000003920 92 1 -0.000068849 0.000177864 0.000000996 93 19 0.000233897 -0.000420228 0.000028078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472297 RMS 0.000650573 Leave Link 716 at Thu Oct 23 11:17:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007836930 RMS 0.000662046 Search for a local minimum. Step number 54 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66205D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 DE= -4.59D-04 DEPred=-2.22D-04 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 2.3675D+00 8.0519D-01 Trust test= 2.07D+00 RLast= 2.68D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 ITU= 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 ITU= -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00154 0.00198 0.00232 0.00310 0.00335 Eigenvalues --- 0.00380 0.00385 0.00458 0.00554 0.00578 Eigenvalues --- 0.00754 0.00952 0.01046 0.01101 0.01255 Eigenvalues --- 0.01304 0.01363 0.01432 0.01500 0.01511 Eigenvalues --- 0.01525 0.01528 0.01546 0.01571 0.01592 Eigenvalues --- 0.01619 0.01667 0.01710 0.01790 0.01813 Eigenvalues --- 0.01879 0.01978 0.02041 0.02189 0.02231 Eigenvalues --- 0.02295 0.02643 0.02748 0.02812 0.02974 Eigenvalues --- 0.03109 0.03421 0.03478 0.03563 0.03611 Eigenvalues --- 0.03688 0.03740 0.03926 0.04054 0.04346 Eigenvalues --- 0.04395 0.04435 0.04470 0.04551 0.04767 Eigenvalues --- 0.04820 0.04833 0.04889 0.04996 0.05029 Eigenvalues --- 0.05118 0.05262 0.05290 0.05350 0.05444 Eigenvalues --- 0.05524 0.05672 0.05685 0.05753 0.05857 Eigenvalues --- 0.05968 0.06041 0.06164 0.06316 0.06331 Eigenvalues --- 0.06504 0.06556 0.06582 0.06675 0.06739 Eigenvalues --- 0.06910 0.07105 0.07173 0.07277 0.07370 Eigenvalues --- 0.07456 0.07517 0.07613 0.07743 0.07859 Eigenvalues --- 0.08274 0.08284 0.08666 0.08738 0.09095 Eigenvalues --- 0.09150 0.09455 0.10053 0.10148 0.10228 Eigenvalues --- 0.10324 0.10350 0.10371 0.10413 0.10779 Eigenvalues --- 0.10786 0.10844 0.10873 0.11494 0.12004 Eigenvalues --- 0.12063 0.12266 0.13557 0.14160 0.14238 Eigenvalues --- 0.15063 0.15337 0.15421 0.15503 0.15786 Eigenvalues --- 0.15858 0.15892 0.15944 0.15969 0.15979 Eigenvalues --- 0.15991 0.15999 0.16003 0.16014 0.16015 Eigenvalues --- 0.16026 0.16034 0.16051 0.16067 0.16123 Eigenvalues --- 0.16152 0.16269 0.16302 0.16602 0.16879 Eigenvalues --- 0.16984 0.17546 0.17870 0.17972 0.18427 Eigenvalues --- 0.19036 0.19429 0.19668 0.19697 0.19846 Eigenvalues --- 0.20360 0.20838 0.21264 0.21825 0.22284 Eigenvalues --- 0.22695 0.23472 0.23745 0.24059 0.24125 Eigenvalues --- 0.24274 0.24637 0.24758 0.24893 0.24952 Eigenvalues --- 0.25004 0.25026 0.25131 0.25412 0.25540 Eigenvalues --- 0.25709 0.26159 0.26206 0.26438 0.26482 Eigenvalues --- 0.26724 0.26883 0.27455 0.27628 0.28202 Eigenvalues --- 0.28484 0.28753 0.29057 0.29442 0.30032 Eigenvalues --- 0.30891 0.31182 0.31257 0.31465 0.31495 Eigenvalues --- 0.31506 0.31540 0.31594 0.31621 0.31630 Eigenvalues --- 0.31721 0.31735 0.31816 0.31934 0.31988 Eigenvalues --- 0.32004 0.32079 0.32118 0.32137 0.32653 Eigenvalues --- 0.33262 0.33341 0.33567 0.33796 0.33985 Eigenvalues --- 0.34084 0.34152 0.34192 0.34221 0.34238 Eigenvalues --- 0.34365 0.34370 0.34406 0.34464 0.34755 Eigenvalues --- 0.37067 0.37578 0.38268 0.38753 0.39607 Eigenvalues --- 0.40215 0.40625 0.40887 0.41436 0.41642 Eigenvalues --- 0.42358 0.42748 0.43251 0.43428 0.43532 Eigenvalues --- 0.43761 0.43957 0.44354 0.44479 0.44610 Eigenvalues --- 0.44933 0.45204 0.45494 0.45811 0.45885 Eigenvalues --- 0.46110 0.46310 0.46958 0.48889 0.51189 Eigenvalues --- 0.52149 0.52860 0.54389 0.54862 0.55772 Eigenvalues --- 0.56718 0.56934 0.57471 0.57639 0.57771 Eigenvalues --- 0.57879 0.58018 0.58226 0.66007 0.76606 Eigenvalues --- 0.95096 0.97420 0.98307 1.01342 1.01437 Eigenvalues --- 1.55921 1.72204 8.41266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.92976884D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.19D-04 SmlDif= 1.00D-05 RMS Error= 0.1536989569D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.23656 1.10137 -2.02451 -0.80923 1.49580 Iteration 1 RMS(Cart)= 0.03668469 RMS(Int)= 0.00058259 Iteration 2 RMS(Cart)= 0.00094572 RMS(Int)= 0.00022946 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00022946 ITry= 1 IFail=0 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53387 -0.00065 -0.00039 -0.00007 -0.00045 2.53342 R2 2.57406 0.00069 -0.00157 -0.00035 -0.00191 2.57215 R3 2.83578 -0.00088 0.00191 -0.00236 -0.00044 2.83533 R4 2.88806 0.00158 0.00452 0.00065 0.00517 2.89322 R5 2.06207 -0.00018 -0.00150 -0.00010 -0.00160 2.06047 R6 2.74143 -0.00008 0.00253 0.00176 0.00430 2.74572 R7 2.63457 0.00165 0.00255 0.00158 0.00413 2.63869 R8 2.90405 -0.00030 -0.00254 0.00180 -0.00074 2.90331 R9 2.08176 0.00025 0.00115 0.00018 0.00133 2.08309 R10 2.66932 0.00005 -0.00181 -0.00154 -0.00335 2.66597 R11 2.83987 -0.00029 0.00015 -0.00099 -0.00084 2.83903 R12 2.07506 0.00016 -0.00014 0.00045 0.00031 2.07537 R13 2.69645 0.00060 0.00191 0.00134 0.00325 2.69970 R14 2.04472 0.00038 0.00025 0.00004 0.00029 2.04501 R15 2.71989 -0.00006 -0.00045 -0.00131 -0.00176 2.71813 R16 1.83420 0.00115 0.00345 0.00079 0.00424 1.83845 R17 1.83637 -0.00014 0.00016 -0.00039 -0.00023 1.83614 R18 2.50962 0.00110 0.00337 0.00092 0.00429 2.51391 R19 2.31863 -0.00079 -0.00105 0.00039 -0.00067 2.31796 R20 2.73626 -0.00081 -0.00081 -0.00123 -0.00204 2.73422 R21 2.06376 -0.00006 -0.00025 -0.00011 -0.00036 2.06340 R22 2.06126 0.00005 -0.00013 0.00021 0.00008 2.06134 R23 2.05952 0.00014 0.00037 0.00021 0.00058 2.06010 R24 2.90273 0.00069 0.00191 0.00070 0.00255 2.90528 R25 2.07257 0.00070 0.00194 0.00074 0.00268 2.07525 R26 2.68635 -0.00054 -0.00309 -0.00179 -0.00495 2.68140 R27 2.89235 -0.00084 -0.00472 0.00170 -0.00302 2.88933 R28 2.93057 -0.00105 -0.00237 0.00020 -0.00210 2.92847 R29 2.06601 0.00046 -0.00028 0.00060 0.00031 2.06632 R30 2.68948 0.00226 0.00672 0.00231 0.00902 2.69850 R31 2.64625 -0.00112 -0.00091 -0.00188 -0.00279 2.64346 R32 2.92954 0.00037 0.00108 0.00108 0.00224 2.93178 R33 2.08084 -0.00016 -0.00114 0.00048 -0.00066 2.08018 R34 2.66876 0.00013 0.00040 0.00110 0.00150 2.67026 R35 2.89312 0.00068 0.00201 0.00291 0.00490 2.89802 R36 2.07911 -0.00006 -0.00139 0.00015 -0.00124 2.07787 R37 2.68315 0.00000 0.00170 -0.00004 0.00166 2.68481 R38 2.06768 0.00013 -0.00024 0.00042 0.00018 2.06786 R39 2.71585 0.00052 0.00063 -0.00062 0.00002 2.71587 R40 1.85491 -0.00040 -0.00054 -0.00010 -0.00064 1.85427 R41 1.83463 0.00018 -0.00046 -0.00005 -0.00051 1.83411 R42 2.54790 0.00032 0.00236 -0.00104 0.00132 2.54922 R43 2.28276 0.00031 -0.00034 -0.00010 -0.00043 2.28233 R44 2.74316 -0.00112 -0.00276 -0.00241 -0.00518 2.73798 R45 2.91705 -0.00100 0.00088 0.00062 0.00150 2.91856 R46 2.08147 -0.00001 -0.00073 -0.00013 -0.00086 2.08061 R47 2.69043 -0.00105 0.00015 -0.00280 -0.00264 2.68779 R48 2.89755 -0.00122 -0.00187 -0.00120 -0.00307 2.89448 R49 2.91088 -0.00046 -0.00130 0.00092 -0.00037 2.91051 R50 2.05162 0.00093 0.00075 0.00167 0.00242 2.05404 R51 2.73141 0.00025 0.00222 -0.00067 0.00155 2.73296 R52 2.65194 0.00001 0.00137 0.00044 0.00181 2.65375 R53 2.94831 -0.00005 0.00061 -0.00003 0.00057 2.94888 R54 2.07984 0.00019 0.00016 0.00030 0.00047 2.08030 R55 2.67899 -0.00012 -0.00002 0.00016 0.00014 2.67913 R56 2.89926 0.00063 0.00068 -0.00342 -0.00275 2.89651 R57 2.07378 0.00015 -0.00027 0.00037 0.00010 2.07388 R58 2.69706 0.00024 0.00107 0.00016 0.00123 2.69829 R59 2.05878 0.00014 -0.00002 0.00026 0.00024 2.05902 R60 2.70565 -0.00035 0.00018 0.00188 0.00206 2.70771 R61 1.84102 -0.00027 -0.00018 -0.00064 -0.00082 1.84020 R62 1.83383 -0.00002 0.00013 -0.00030 -0.00017 1.83366 R63 2.58891 0.00080 0.00212 0.00532 0.00744 2.59635 R64 2.27300 -0.00007 -0.00001 -0.00122 -0.00123 2.27177 R65 6.61384 -0.00016 -0.01590 -0.03878 -0.05468 6.55916 R66 2.73888 -0.00058 0.00030 -0.00019 0.00011 2.73899 R67 2.06713 0.00006 0.00015 0.00010 0.00025 2.06737 R68 2.06168 -0.00006 -0.00003 -0.00001 -0.00004 2.06164 R69 2.06163 0.00054 0.00062 0.00156 0.00218 2.06381 R70 2.90272 0.00069 0.00179 0.00048 0.00227 2.90499 R71 2.07953 0.00015 -0.00034 0.00046 0.00011 2.07964 R72 2.70331 -0.00061 -0.00072 -0.00089 -0.00160 2.70171 R73 2.89547 0.00003 -0.00077 -0.00033 -0.00110 2.89437 R74 2.89738 0.00029 0.00098 0.00078 0.00175 2.89913 R75 2.07013 0.00015 0.00005 0.00039 0.00044 2.07057 R76 2.67065 -0.00056 -0.00078 -0.00095 -0.00172 2.66893 R77 2.67046 0.00024 0.00088 0.00068 0.00157 2.67203 R78 2.90192 0.00026 -0.00006 0.00106 0.00099 2.90291 R79 2.06005 0.00006 -0.00040 -0.00064 -0.00104 2.05901 R80 2.69692 -0.00081 -0.00204 -0.00128 -0.00331 2.69361 R81 2.91128 -0.00099 -0.00041 0.00233 0.00192 2.91320 R82 2.07578 0.00009 -0.00050 0.00023 -0.00027 2.07550 R83 2.68641 0.00050 0.00136 0.00063 0.00199 2.68840 R84 2.07310 -0.00008 -0.00045 0.00003 -0.00042 2.07268 R85 1.83542 -0.00022 -0.00006 -0.00033 -0.00039 1.83503 R86 1.84009 -0.00014 -0.00011 -0.00017 -0.00028 1.83981 R87 1.84881 -0.00122 -0.00134 -0.00120 -0.00253 1.84628 R88 2.52218 -0.00005 0.00019 0.00017 0.00036 2.52254 R89 2.29144 0.00015 0.00004 -0.00008 -0.00005 2.29140 R90 2.73126 -0.00071 -0.00219 -0.00107 -0.00326 2.72800 R91 2.06432 0.00007 0.00025 0.00015 0.00040 2.06473 R92 2.05817 0.00005 0.00023 0.00006 0.00028 2.05846 R93 2.06408 0.00006 0.00025 0.00014 0.00039 2.06447 R94 2.05985 0.00001 0.00017 -0.00005 0.00012 2.05997 R95 2.06143 0.00001 -0.00004 0.00027 0.00023 2.06166 R96 2.06371 0.00011 0.00021 0.00045 0.00066 2.06437 A1 2.17884 0.00067 0.00098 0.00129 0.00230 2.18114 A2 2.19042 -0.00144 -0.00795 -0.00022 -0.00818 2.18224 A3 1.90653 0.00075 0.00682 -0.00096 0.00585 1.91237 A4 1.93429 0.00027 0.00660 0.00027 0.00688 1.94117 A5 1.94099 -0.00018 0.00172 -0.00031 0.00140 1.94239 A6 1.90274 -0.00032 -0.00080 -0.00330 -0.00408 1.89866 A7 1.90085 0.00015 -0.00492 -0.00223 -0.00706 1.89379 A8 1.97639 0.00009 -0.00122 0.00194 0.00081 1.97719 A9 1.80522 -0.00004 -0.00217 0.00383 0.00167 1.80689 A10 1.92729 0.00015 -0.00062 0.00240 0.00177 1.92906 A11 1.86884 -0.00012 -0.00137 -0.00268 -0.00405 1.86479 A12 1.93890 -0.00008 -0.00015 -0.00170 -0.00185 1.93705 A13 1.90108 0.00004 0.00155 0.00036 0.00191 1.90299 A14 1.87801 0.00009 0.00044 0.00357 0.00404 1.88204 A15 1.94994 -0.00007 0.00016 -0.00190 -0.00176 1.94817 A16 1.91991 -0.00029 -0.00069 0.00153 0.00085 1.92076 A17 1.87674 0.00017 0.00073 0.00115 0.00188 1.87861 A18 1.94175 0.00003 -0.00237 0.00127 -0.00112 1.94063 A19 1.90406 0.00005 0.00243 -0.00138 0.00105 1.90511 A20 1.87312 0.00025 0.00339 -0.00227 0.00111 1.87422 A21 1.94832 -0.00021 -0.00342 -0.00030 -0.00372 1.94460 A22 2.10602 0.00019 0.00055 0.00031 0.00088 2.10690 A23 2.10233 0.00004 -0.00020 0.00111 0.00090 2.10323 A24 2.07442 -0.00023 -0.00031 -0.00137 -0.00170 2.07273 A25 2.07667 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-2.97750 -0.00002 0.00568 -0.00582 -0.00013 -2.97763 D144 -0.89688 0.00002 0.00733 -0.00449 0.00277 -0.89411 D145 -2.97328 -0.00014 0.00562 -0.00535 0.00023 -2.97304 D146 1.19677 -0.00014 0.00705 -0.00723 -0.00021 1.19656 D147 -2.93934 0.00048 0.00429 0.00117 0.00543 -2.93391 D148 1.26745 0.00032 0.00259 0.00031 0.00289 1.27034 D149 -0.84569 0.00032 0.00402 -0.00157 0.00244 -0.84324 D150 0.35813 -0.00026 -0.00346 0.00302 -0.00043 0.35769 D151 -1.76665 -0.00033 -0.00286 0.00063 -0.00226 -1.76892 D152 2.44064 -0.00014 -0.00166 0.00143 -0.00025 2.44039 D153 -2.23540 0.00010 0.00302 -0.00524 -0.00219 -2.23759 D154 -0.11624 0.00021 0.00158 -0.00029 0.00129 -0.11495 D155 1.92677 -0.00022 -0.00027 -0.00171 -0.00201 1.92476 D156 0.29009 0.00018 -0.00966 0.00447 -0.00519 0.28490 D157 2.33578 0.00007 -0.00974 0.00594 -0.00378 2.33200 D158 -1.82091 -0.00029 -0.01416 0.01068 -0.00346 -1.82437 D159 2.34750 0.00027 -0.00817 0.00487 -0.00330 2.34420 D160 -1.88999 0.00016 -0.00825 0.00635 -0.00190 -1.89189 D161 0.23650 -0.00020 -0.01266 0.01108 -0.00158 0.23492 D162 -1.83776 0.00021 -0.00947 0.00519 -0.00430 -1.84206 D163 0.20793 0.00010 -0.00955 0.00666 -0.00289 0.20504 D164 2.33442 -0.00027 -0.01396 0.01140 -0.00257 2.33185 D165 0.90677 0.00002 -0.00411 -0.00736 -0.01150 0.89527 D166 3.05808 -0.00025 -0.00288 -0.00884 -0.01169 3.04639 D167 -1.15800 -0.00012 -0.00326 -0.00874 -0.01200 -1.17000 D168 -1.31108 0.00053 0.01191 -0.00500 0.00692 -1.30416 D169 0.71731 -0.00028 0.00800 -0.00365 0.00442 0.72173 D170 2.84073 -0.00026 0.00643 -0.00448 0.00200 2.84273 D171 2.94884 0.00059 0.01405 -0.00821 0.00582 2.95466 D172 -1.30595 -0.00022 0.01014 -0.00685 0.00332 -1.30263 D173 0.81746 -0.00020 0.00857 -0.00769 0.00089 0.81836 D174 0.86351 0.00061 0.01458 -0.00950 0.00507 0.86857 D175 2.89190 -0.00020 0.01067 -0.00815 0.00257 2.89446 D176 -1.26788 -0.00018 0.00910 -0.00898 0.00014 -1.26773 D177 -1.34733 0.00015 0.00286 -0.00640 -0.00354 -1.35087 D178 2.78864 0.00016 0.00098 -0.00176 -0.00079 2.78785 D179 0.73280 -0.00002 -0.00122 -0.00137 -0.00258 0.73022 D180 -3.04922 0.00086 -0.00344 0.00179 -0.00164 -3.05086 D181 -0.99682 0.00096 -0.00794 0.00264 -0.00531 -1.00213 D182 1.17463 0.00017 -0.00773 0.00369 -0.00403 1.17059 D183 1.09138 0.00018 -0.00831 0.05268 0.04286 1.13424 D184 -2.08181 -0.00008 0.00033 0.05405 0.05273 -2.02908 D185 2.25980 -0.00059 -0.00976 0.03323 0.02665 2.28644 D186 1.26621 -0.00023 -0.00099 0.00616 0.00517 1.27137 D187 -2.96498 0.00008 0.00053 0.00993 0.01047 -2.95452 D188 -0.87863 0.00016 0.00170 0.00874 0.01044 -0.86818 D189 -3.04078 -0.00082 -0.00956 0.00597 -0.00359 -3.04437 D190 1.10090 0.00034 -0.00435 0.00213 -0.00222 1.09868 D191 -0.97357 0.00000 -0.00635 0.00195 -0.00439 -0.97796 D192 1.13651 -0.00070 -0.00912 0.00545 -0.00367 1.13283 D193 -1.00500 0.00045 -0.00391 0.00160 -0.00231 -1.00731 D194 -3.07947 0.00012 -0.00591 0.00142 -0.00448 -3.08395 D195 -0.99340 -0.00089 -0.01163 0.00485 -0.00680 -1.00019 D196 -3.13490 0.00027 -0.00642 0.00100 -0.00543 -3.14033 D197 1.07381 -0.00007 -0.00842 0.00083 -0.00760 1.06622 D198 0.99820 -0.00061 -0.00705 -0.00229 -0.00933 0.98887 D199 -1.09196 -0.00041 -0.00644 -0.00259 -0.00904 -1.10100 D200 -3.12737 -0.00032 -0.00641 -0.00334 -0.00976 -3.13713 D201 2.80698 0.00004 -0.02975 0.00008 -0.02965 2.77733 D202 -0.38421 -0.00019 -0.03046 -0.00980 -0.04023 -0.42444 D203 -1.41726 0.00000 -0.03113 -0.00105 -0.03220 -1.44947 D204 1.67474 -0.00024 -0.03185 -0.01093 -0.04279 1.63195 D205 0.64744 0.00004 -0.03045 -0.00012 -0.03058 0.61687 D206 -2.54375 -0.00020 -0.03116 -0.01000 -0.04116 -2.58490 D207 2.99047 -0.00009 0.00130 -0.00295 -0.00166 2.98881 D208 0.93478 0.00005 0.00390 -0.00361 0.00029 0.93507 D209 -1.10055 0.00007 0.00254 -0.00387 -0.00133 -1.10188 D210 0.97063 -0.00010 -0.00035 -0.00391 -0.00425 0.96638 D211 -1.08506 0.00004 0.00225 -0.00457 -0.00231 -1.08736 D212 -3.12039 0.00006 0.00089 -0.00482 -0.00393 -3.12432 D213 -1.18791 0.00007 0.00008 -0.00296 -0.00288 -1.19079 D214 3.03959 0.00021 0.00268 -0.00362 -0.00093 3.03865 D215 1.00425 0.00023 0.00132 -0.00388 -0.00255 1.00170 D216 -0.96319 0.00006 0.00837 0.00260 0.01097 -0.95222 D217 -3.05420 0.00001 0.00717 0.00191 0.00909 -3.04511 D218 1.11784 0.00000 0.00753 0.00338 0.01091 1.12875 D219 -2.97903 -0.00001 0.00302 0.00050 0.00351 -2.97552 D220 -0.87213 0.00009 0.00191 0.00013 0.00203 -0.87010 D221 1.17389 -0.00001 0.00181 -0.00186 -0.00004 1.17386 D222 -1.03526 -0.00024 -0.00941 0.00254 -0.00686 -1.04212 D223 0.98720 -0.00008 -0.01052 0.00285 -0.00767 0.97953 D224 3.10110 0.00049 -0.00800 -0.00015 -0.00814 3.09296 D225 1.01562 -0.00030 -0.01231 0.00456 -0.00774 1.00788 D226 3.03808 -0.00014 -0.01342 0.00487 -0.00855 3.02953 D227 -1.13120 0.00043 -0.01090 0.00188 -0.00902 -1.14022 D228 3.05565 -0.00024 -0.01033 0.00522 -0.00510 3.05056 D229 -1.20507 -0.00008 -0.01144 0.00553 -0.00591 -1.21098 D230 0.90883 0.00049 -0.00892 0.00253 -0.00638 0.90245 D231 -0.82163 0.00016 0.00035 0.00319 0.00354 -0.81809 D232 1.33984 -0.00008 -0.00079 0.00060 -0.00020 1.33964 D233 -2.87791 0.00003 0.00021 0.00141 0.00162 -2.87629 D234 -1.00340 -0.00044 0.01435 -0.00079 0.01356 -0.98984 D235 1.03778 0.00020 0.01195 -0.00022 0.01173 1.04951 D236 3.10665 0.00037 0.01450 -0.00010 0.01440 3.12105 D237 -3.05336 -0.00053 0.01497 -0.00101 0.01396 -3.03940 D238 -1.01218 0.00012 0.01257 -0.00044 0.01213 -1.00005 D239 1.05669 0.00029 0.01511 -0.00032 0.01480 1.07149 D240 1.15153 -0.00042 0.01316 0.00241 0.01557 1.16710 D241 -3.09048 0.00023 0.01075 0.00298 0.01374 -3.07674 D242 -1.02160 0.00040 0.01330 0.00311 0.01641 -1.00520 D243 -1.46640 -0.00056 -0.02077 0.00175 -0.01903 -1.48542 D244 2.69610 -0.00037 -0.01656 -0.00206 -0.01861 2.67750 D245 0.64561 -0.00014 -0.01817 0.00004 -0.01813 0.62748 D246 3.10371 -0.00016 -0.00210 -0.00588 -0.00800 3.09572 D247 0.01283 0.00008 -0.00132 0.00429 0.00299 0.01582 D248 1.07100 0.00001 -0.00222 -0.00053 -0.00275 1.06824 D249 -3.12695 -0.00001 -0.00214 -0.00066 -0.00280 -3.12975 D250 -1.03702 -0.00005 -0.00235 -0.00093 -0.00328 -1.04030 Item Value Threshold Converged? Maximum Force 0.007837 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.199790 0.001800 NO RMS Displacement 0.036971 0.001200 NO Predicted change in Energy=-4.490080D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:17:09 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.333034 -0.038940 2.305916 2 6 0 -4.321538 -0.517141 0.144546 3 6 0 -5.574879 0.175394 0.686376 4 6 0 -5.796486 -0.189391 2.162264 5 6 0 -4.517996 -0.018814 2.932602 6 1 0 -6.426519 -0.195209 0.092679 7 1 0 -6.553840 0.496714 2.564504 8 1 0 -4.571828 0.146824 4.000667 9 1 0 -4.455115 -1.598461 0.102440 10 8 0 -3.160679 -0.227613 0.968996 11 8 0 -3.994237 0.047090 -1.090069 12 8 0 -5.453456 1.578371 0.601624 13 1 0 -5.156676 1.772764 -0.304244 14 8 0 -6.200558 -1.552510 2.302235 15 1 0 -7.136732 -1.618368 2.050571 16 6 0 -2.018806 0.315632 2.936999 17 8 0 -1.706103 -0.077568 4.168792 18 8 0 -1.210272 1.004433 2.323483 19 6 0 -2.405663 -1.106808 4.906872 20 1 0 -3.137243 -0.646200 5.573871 21 1 0 -2.895614 -1.815541 4.237905 22 1 0 -1.637070 -1.605322 5.497795 23 6 0 -2.602542 0.085239 -2.982937 24 6 0 -1.289031 -1.317833 -1.440541 25 6 0 -2.135149 -2.538983 -1.881432 26 6 0 -3.540628 -2.125141 -2.391624 27 6 0 -3.816681 -0.617105 -2.353491 28 1 0 -2.457050 -0.300272 -4.000878 29 1 0 -2.271919 -3.134628 -0.965888 30 1 0 -3.532992 -2.367630 -3.464088 31 1 0 -4.703758 -0.413767 -2.961076 32 1 0 -1.575412 -1.095441 -0.408960 33 8 0 -1.430367 -0.123979 -2.211181 34 8 0 0.083845 -1.573204 -1.358031 35 8 0 -1.535025 -3.320297 -2.894388 36 1 0 -0.721302 -3.727680 -2.527348 37 8 0 -4.606851 -2.805655 -1.744657 38 1 0 -4.572082 -3.740033 -2.004915 39 6 0 -2.893326 1.578532 -3.135443 40 8 0 -2.105107 2.382323 -2.392202 41 8 0 -3.769902 1.973317 -3.866491 42 6 0 1.768571 -0.394574 -2.663476 43 6 0 2.641031 -1.106328 -0.509629 44 6 0 2.997893 -2.382769 -1.294161 45 6 0 1.878351 -2.812830 -2.292548 46 6 0 0.895812 -1.662815 -2.540467 47 1 0 2.628244 -0.646207 -3.303688 48 1 0 3.130706 -3.183291 -0.550256 49 1 0 2.385449 -3.040855 -3.238726 50 1 0 0.294391 -1.821199 -3.435118 51 1 0 1.838125 -1.314892 0.192731 52 8 0 2.219526 -0.020871 -1.367341 53 8 0 3.782856 -0.630788 0.155323 54 8 0 4.178148 -2.187511 -2.054976 55 1 0 4.844355 -1.835693 -1.437992 56 8 0 1.115034 -3.933488 -1.845004 57 1 0 1.636383 -4.739311 -1.987793 58 6 0 1.058658 0.774506 -3.352937 59 8 0 1.183470 2.010498 -2.766057 60 8 0 0.403242 0.616580 -4.348276 61 6 0 2.512163 2.588507 -2.730297 62 1 0 2.788632 2.917205 -3.736465 63 1 0 2.446412 3.454347 -2.069831 64 1 0 3.243445 1.877099 -2.340606 65 6 0 5.049468 0.264095 1.947156 66 6 0 4.259834 2.498451 1.541375 67 6 0 2.867419 1.966785 1.177857 68 6 0 2.611293 0.664677 1.951599 69 6 0 3.697574 -0.356315 1.559058 70 1 0 5.062171 0.397472 3.039468 71 1 0 2.858917 1.741455 0.111864 72 1 0 2.731128 0.854739 3.026680 73 1 0 3.550797 -1.290904 2.114033 74 1 0 4.541691 3.338581 0.896942 75 8 0 5.256573 1.525646 1.307159 76 8 0 4.178789 2.904101 2.893487 77 1 0 4.990310 3.385479 3.122964 78 8 0 1.843916 2.937284 1.383588 79 1 0 1.991155 3.329316 2.262507 80 8 0 1.308096 0.147736 1.710048 81 1 0 0.663811 0.569219 2.311540 82 6 0 6.213628 -0.668483 1.599404 83 8 0 7.369001 -0.006695 1.504392 84 8 0 6.087991 -1.869949 1.494589 85 6 0 8.531709 -0.819489 1.237107 86 1 0 8.421863 -1.334290 0.279661 87 1 0 9.368558 -0.122871 1.206172 88 1 0 8.668909 -1.558280 2.030113 89 6 0 -2.324727 3.798205 -2.607362 90 1 0 -1.551444 4.305697 -2.030495 91 1 0 -2.231293 4.034622 -3.668316 92 1 0 -3.318729 4.084474 -2.256090 93 19 0 -0.275787 1.544774 -0.242713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0780236 0.0383972 0.0342406 Leave Link 202 at Thu Oct 23 11:17:09 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9429.9519197624 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:17:09 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 790 792 798 798 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:17:12 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:17:12 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.001261 -0.000398 0.000706 Rot= 1.000000 0.000188 0.000211 0.000064 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84027118262 Leave Link 401 at Thu Oct 23 11:17:32 2014, MaxMem= 1048576000 cpu: 159.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06147032967 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06147032967 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-03 BMatP= 5.35D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.48D-04 MaxDP=1.29D-02 OVMax= 1.23D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 E= -3496.07116305056 Delta-E= -0.009692720891 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07116305056 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 5.35D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.507D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.506D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=2.83D-03 DE=-9.69D-03 OVMax= 3.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 1.00D+00 1.07D+00 E= -3496.07113330940 Delta-E= 0.000029741157 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07116305056 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.486D-01 0.650D+00 0.399D+00 Coeff-En: 0.000D+00 0.553D+00 0.447D+00 Coeff: -0.151D-01 0.583D+00 0.432D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=2.24D-03 DE= 2.97D-05 OVMax= 3.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.72D-06 CP: 1.00D+00 1.09D+00 3.91D-01 E= -3496.07130698982 Delta-E= -0.000173680422 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07130698982 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.201D-01 0.222D+00 0.281D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.123D+00 0.877D+00 Coeff: -0.201D-01 0.221D+00 0.281D+00 0.518D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=1.00D-03 DE=-1.74D-04 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 1.09D+00 5.18D-01 6.30D-01 E= -3496.07132992256 Delta-E= -0.000022932743 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07132992256 IErMin= 5 ErrMin= 6.56D-05 ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 3.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.512D-01 0.128D+00 0.346D+00 0.481D+00 Coeff: -0.602D-02 0.512D-01 0.128D+00 0.346D+00 0.481D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.31D-04 DE=-2.29D-05 OVMax= 2.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.09D+00 5.24D-01 7.17D-01 6.12D-01 E= -3496.07133260485 Delta-E= -0.000002682285 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07133260485 IErMin= 6 ErrMin= 7.02D-06 ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03-0.384D-02 0.235D-01 0.894D-01 0.199D+00 0.692D+00 Coeff: -0.315D-03-0.384D-02 0.235D-01 0.894D-01 0.199D+00 0.692D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=5.43D-05 DE=-2.68D-06 OVMax= 6.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.86D-07 CP: 1.00D+00 1.09D+00 5.27D-01 7.30D-01 6.52D-01 CP: 7.50D-01 E= -3496.07133266695 Delta-E= -0.000000062102 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07133266695 IErMin= 7 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.849D-02 0.761D-03 0.182D-01 0.731D-01 0.442D+00 Coeff-Com: 0.474D+00 Coeff: 0.467D-03-0.849D-02 0.761D-03 0.182D-01 0.731D-01 0.442D+00 Coeff: 0.474D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=3.36D-05 DE=-6.21D-08 OVMax= 4.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.09D+00 5.28D-01 7.32D-01 6.62D-01 CP: 8.17D-01 6.05D-01 E= -3496.07133269449 Delta-E= -0.000000027538 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07133269449 IErMin= 8 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.481D-02-0.232D-02 0.401D-03 0.202D-01 0.186D+00 Coeff-Com: 0.283D+00 0.516D+00 Coeff: 0.323D-03-0.481D-02-0.232D-02 0.401D-03 0.202D-01 0.186D+00 Coeff: 0.283D+00 0.516D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=1.04D-05 DE=-2.75D-08 OVMax= 1.17D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.09D+00 5.28D-01 7.33D-01 6.65D-01 CP: 8.36D-01 6.48D-01 6.89D-01 E= -3496.07133269717 Delta-E= -0.000000002678 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07133269717 IErMin= 9 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.862D-04-0.105D-02-0.123D-02-0.262D-02-0.163D-02 0.245D-01 Coeff-Com: 0.690D-01 0.281D+00 0.632D+00 Coeff: 0.862D-04-0.105D-02-0.123D-02-0.262D-02-0.163D-02 0.245D-01 Coeff: 0.690D-01 0.281D+00 0.632D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.52D-06 DE=-2.68D-09 OVMax= 4.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.09D+00 5.28D-01 7.33D-01 6.65D-01 CP: 8.41D-01 6.62D-01 7.69D-01 7.78D-01 E= -3496.07133269758 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07133269758 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.514D-04-0.432D-03-0.150D-02-0.312D-02-0.646D-02 Coeff-Com: 0.798D-02 0.993D-01 0.347D+00 0.557D+00 Coeff: 0.129D-04-0.514D-04-0.432D-03-0.150D-02-0.312D-02-0.646D-02 Coeff: 0.798D-02 0.993D-01 0.347D+00 0.557D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=1.09D-06 DE=-4.17D-10 OVMax= 2.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.18D-09 CP: 1.00D+00 1.09D+00 5.28D-01 7.33D-01 6.65D-01 CP: 8.41D-01 6.66D-01 7.89D-01 8.29D-01 7.25D-01 E= -3496.07133269750 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.07133269758 IErMin=11 ErrMin= 6.24D-08 ErrMax= 6.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-12 BMatP= 4.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-05 0.132D-03-0.753D-04-0.518D-03-0.167D-02-0.781D-02 Coeff-Com: -0.555D-02 0.186D-01 0.122D+00 0.347D+00 0.528D+00 Coeff: -0.502D-05 0.132D-03-0.753D-04-0.518D-03-0.167D-02-0.781D-02 Coeff: -0.555D-02 0.186D-01 0.122D+00 0.347D+00 0.528D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=5.72D-07 DE= 8.37D-11 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -3496.07133270 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470005957163D+03 PE=-2.703182170226D+04 EE= 1.063579249264D+04 Leave Link 502 at Thu Oct 23 11:23:09 2014, MaxMem= 1048576000 cpu: 2680.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:23:09 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:23:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:24:45 2014, MaxMem= 1048576000 cpu: 759.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.54751088D-01-5.77386800D-02 1.79372866D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395182 0.000594145 0.001265148 2 6 0.001477390 -0.001724609 0.000534219 3 6 -0.000440007 -0.000810033 0.000030100 4 6 -0.000106031 0.000210075 -0.000212468 5 6 -0.000191042 -0.000028839 -0.000472041 6 1 -0.000045703 -0.000004862 0.000121466 7 1 -0.000015266 0.000044122 -0.000073833 8 1 -0.000064237 -0.000114916 0.000034617 9 1 -0.000096553 -0.000213287 -0.000422754 10 8 -0.000057616 -0.000184445 -0.001638368 11 8 -0.001588726 0.003200174 -0.000628668 12 8 0.000459799 0.000585187 -0.000472506 13 1 -0.000355848 0.000124288 0.000539493 14 8 0.000124745 0.000057289 -0.000198392 15 1 0.000037124 0.000033397 0.000155828 16 6 -0.000541047 0.000681884 -0.000235258 17 8 -0.000533038 -0.000165317 0.000188298 18 8 -0.000266816 -0.000988908 0.000386714 19 6 0.000656577 0.000007867 -0.000358391 20 1 0.000035322 0.000142010 0.000136275 21 1 -0.000075511 0.000052036 0.000064553 22 1 0.000005749 -0.000131233 0.000049461 23 6 -0.000177116 -0.000402259 0.000090224 24 6 0.002223710 -0.000714175 -0.000544308 25 6 -0.000063703 0.000953207 0.001026813 26 6 -0.000826342 -0.000604778 0.000251727 27 6 0.001188267 -0.001406401 0.000538397 28 1 0.000255499 0.000247844 -0.000028909 29 1 0.000158756 0.000053734 -0.000239167 30 1 0.000007387 0.000194380 -0.000076573 31 1 -0.000078672 -0.000129390 0.000132779 32 1 -0.000210273 0.000120488 0.000224022 33 8 -0.001087700 0.000455361 -0.000152258 34 8 -0.001257585 -0.000843228 0.001101923 35 8 0.000536645 -0.000480988 -0.000465444 36 1 -0.000171320 0.000735588 0.000105519 37 8 0.000068521 0.000770517 0.000239509 38 1 0.000148712 -0.000188034 -0.000034771 39 6 0.000416479 0.000026741 0.000008076 40 8 -0.000253972 -0.000045286 -0.000347464 41 8 -0.000379590 0.000164612 -0.000029927 42 6 -0.001041283 0.000206584 0.000488823 43 6 -0.000272770 0.000361190 -0.000021274 44 6 0.000019195 -0.000129965 0.000101458 45 6 -0.000266651 0.000012842 0.000307869 46 6 0.000314506 0.000780001 -0.000779738 47 1 0.000089913 -0.000106671 -0.000115140 48 1 0.000065330 -0.000146993 -0.000121628 49 1 0.000047384 -0.000132202 0.000041043 50 1 0.000098137 -0.000060349 0.000158557 51 1 0.000070563 -0.000110223 0.000062914 52 8 -0.000087042 -0.000513015 -0.000078319 53 8 0.000260265 -0.000231682 -0.000575631 54 8 0.000104966 -0.000039452 0.000323415 55 1 0.000038761 0.000157291 -0.000054345 56 8 -0.000251404 -0.000512474 -0.000537464 57 1 0.000346447 0.000098113 0.000182455 58 6 0.000615793 0.000482477 -0.000240524 59 8 0.000110922 0.000172927 -0.000256761 60 8 -0.000250187 -0.000177703 0.000118346 61 6 -0.000247138 -0.000300193 -0.000163913 62 1 0.000022434 -0.000036838 -0.000014177 63 1 0.000003724 -0.000083271 -0.000016256 64 1 0.000030304 0.000222714 0.000055323 65 6 -0.000096094 0.000466749 -0.000757418 66 6 0.000353101 -0.000009197 -0.000352264 67 6 0.000215424 -0.000227794 0.000178805 68 6 0.000359660 -0.000523498 -0.000067247 69 6 -0.000169096 0.000323901 0.001142068 70 1 0.000080537 -0.000070685 0.000148736 71 1 0.000084981 -0.000057110 -0.000224515 72 1 0.000182607 0.000073116 -0.000004371 73 1 0.000026115 0.000109116 -0.000111337 74 1 0.000050313 -0.000014838 -0.000001650 75 8 -0.000279957 -0.000002663 0.000454718 76 8 -0.000121412 -0.000074981 0.000142712 77 1 -0.000046308 -0.000029559 -0.000042090 78 8 0.000192826 0.000148441 0.000000647 79 1 0.000042548 0.000044507 0.000004735 80 8 -0.000061083 -0.000093155 -0.000358968 81 1 -0.000033882 -0.000119313 -0.000403299 82 6 0.000580859 0.000274396 0.000861698 83 8 -0.000306277 -0.000172224 -0.000324044 84 8 -0.000159366 -0.000101798 -0.000212989 85 6 0.000082273 -0.000038756 -0.000020129 86 1 -0.000022872 -0.000003021 0.000029716 87 1 -0.000012681 -0.000001460 0.000004005 88 1 -0.000008101 0.000006404 0.000001143 89 6 -0.000245073 0.000037134 0.000186840 90 1 0.000081985 -0.000015670 0.000003250 91 1 0.000112712 0.000026550 -0.000030740 92 1 0.000009885 -0.000085497 -0.000095188 93 19 -0.000027939 -0.000056165 0.000388484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200174 RMS 0.000469462 Leave Link 716 at Thu Oct 23 11:24:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006763187 RMS 0.000562005 Search for a local minimum. Step number 55 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56201D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 DE= -4.19D-04 DEPred=-4.49D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.3675D+00 9.9725D-01 Trust test= 9.34D-01 RLast= 3.32D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 ITU= 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00176 0.00198 0.00269 0.00294 0.00318 Eigenvalues --- 0.00363 0.00382 0.00474 0.00556 0.00576 Eigenvalues --- 0.00753 0.00960 0.01031 0.01085 0.01229 Eigenvalues --- 0.01298 0.01364 0.01429 0.01466 0.01501 Eigenvalues --- 0.01516 0.01528 0.01546 0.01564 0.01576 Eigenvalues --- 0.01616 0.01670 0.01710 0.01793 0.01812 Eigenvalues --- 0.01875 0.02015 0.02036 0.02201 0.02230 Eigenvalues --- 0.02284 0.02615 0.02750 0.02807 0.02960 Eigenvalues --- 0.03103 0.03424 0.03482 0.03522 0.03609 Eigenvalues --- 0.03724 0.03781 0.03929 0.04049 0.04346 Eigenvalues --- 0.04403 0.04442 0.04496 0.04546 0.04760 Eigenvalues --- 0.04811 0.04846 0.04890 0.04999 0.05028 Eigenvalues --- 0.05114 0.05259 0.05300 0.05347 0.05453 Eigenvalues --- 0.05531 0.05661 0.05691 0.05752 0.05861 Eigenvalues --- 0.05943 0.06070 0.06155 0.06309 0.06349 Eigenvalues --- 0.06490 0.06551 0.06603 0.06672 0.06770 Eigenvalues --- 0.06884 0.07105 0.07197 0.07295 0.07384 Eigenvalues --- 0.07442 0.07507 0.07649 0.07733 0.07862 Eigenvalues --- 0.08260 0.08295 0.08608 0.08736 0.09109 Eigenvalues --- 0.09138 0.09423 0.10075 0.10094 0.10250 Eigenvalues --- 0.10311 0.10337 0.10357 0.10410 0.10770 Eigenvalues --- 0.10779 0.10828 0.10856 0.11471 0.12015 Eigenvalues --- 0.12162 0.12359 0.13471 0.14187 0.14425 Eigenvalues --- 0.14983 0.15277 0.15381 0.15631 0.15764 Eigenvalues --- 0.15848 0.15879 0.15946 0.15964 0.15980 Eigenvalues --- 0.15994 0.15999 0.16005 0.16015 0.16018 Eigenvalues --- 0.16026 0.16033 0.16048 0.16077 0.16116 Eigenvalues --- 0.16148 0.16275 0.16305 0.16599 0.16828 Eigenvalues --- 0.16924 0.17522 0.17925 0.18157 0.18392 Eigenvalues --- 0.19032 0.19441 0.19660 0.19691 0.19847 Eigenvalues --- 0.20639 0.20750 0.21226 0.21682 0.22426 Eigenvalues --- 0.23022 0.23421 0.23660 0.24048 0.24169 Eigenvalues --- 0.24498 0.24640 0.24743 0.24821 0.24929 Eigenvalues --- 0.25002 0.25081 0.25171 0.25369 0.25559 Eigenvalues --- 0.25670 0.26087 0.26183 0.26369 0.26507 Eigenvalues --- 0.26715 0.26926 0.27458 0.27564 0.28243 Eigenvalues --- 0.28480 0.28736 0.29161 0.29396 0.29843 Eigenvalues --- 0.30845 0.31197 0.31338 0.31449 0.31472 Eigenvalues --- 0.31507 0.31552 0.31590 0.31616 0.31661 Eigenvalues --- 0.31716 0.31733 0.31812 0.31935 0.31973 Eigenvalues --- 0.32005 0.32033 0.32087 0.32127 0.32326 Eigenvalues --- 0.33276 0.33333 0.33575 0.33836 0.33977 Eigenvalues --- 0.34034 0.34165 0.34183 0.34222 0.34239 Eigenvalues --- 0.34315 0.34366 0.34422 0.34461 0.34568 Eigenvalues --- 0.36624 0.37792 0.38242 0.38557 0.39590 Eigenvalues --- 0.40210 0.40673 0.40871 0.41392 0.41719 Eigenvalues --- 0.42370 0.42680 0.43254 0.43436 0.43516 Eigenvalues --- 0.43762 0.43971 0.44347 0.44408 0.44576 Eigenvalues --- 0.44980 0.45181 0.45492 0.45826 0.45841 Eigenvalues --- 0.46205 0.46386 0.46847 0.49072 0.51113 Eigenvalues --- 0.52170 0.52857 0.54282 0.54402 0.55637 Eigenvalues --- 0.56532 0.56922 0.57557 0.57646 0.57757 Eigenvalues --- 0.57879 0.58017 0.58228 0.65959 0.76916 Eigenvalues --- 0.95076 0.97422 0.98306 1.01292 1.01417 Eigenvalues --- 1.55439 1.71539 8.39554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.40951666D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.39D-04 SmlDif= 1.00D-05 RMS Error= 0.8041116426D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.76933 0.56764 -0.52279 -0.04490 0.23072 Iteration 1 RMS(Cart)= 0.02166742 RMS(Int)= 0.00012067 Iteration 2 RMS(Cart)= 0.00023522 RMS(Int)= 0.00008383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008383 ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53342 -0.00009 0.00007 -0.00013 -0.00006 2.53336 R2 2.57215 0.00144 0.00002 0.00128 0.00131 2.57346 R3 2.83533 -0.00063 0.00000 -0.00093 -0.00093 2.83441 R4 2.89322 0.00041 0.00036 0.00076 0.00111 2.89433 R5 2.06047 0.00024 -0.00014 -0.00006 -0.00021 2.06026 R6 2.74572 -0.00040 -0.00009 -0.00107 -0.00116 2.74456 R7 2.63869 0.00016 0.00012 0.00038 0.00051 2.63920 R8 2.90331 -0.00066 -0.00019 -0.00137 -0.00156 2.90175 R9 2.08309 -0.00003 0.00001 -0.00011 -0.00010 2.08298 R10 2.66597 0.00071 -0.00017 0.00149 0.00132 2.66729 R11 2.83903 -0.00046 0.00008 -0.00031 -0.00023 2.83879 R12 2.07537 0.00001 0.00003 -0.00012 -0.00009 2.07527 R13 2.69970 -0.00013 -0.00013 0.00063 0.00050 2.70021 R14 2.04501 0.00002 -0.00003 0.00021 0.00018 2.04519 R15 2.71813 -0.00031 -0.00034 0.00010 -0.00024 2.71789 R16 1.83845 -0.00059 0.00030 -0.00037 -0.00007 1.83837 R17 1.83614 -0.00008 -0.00003 0.00003 0.00000 1.83614 R18 2.51391 0.00013 0.00008 0.00024 0.00032 2.51423 R19 2.31796 -0.00093 0.00000 -0.00053 -0.00054 2.31742 R20 2.73422 -0.00040 -0.00001 -0.00086 -0.00087 2.73335 R21 2.06340 0.00012 0.00001 0.00025 0.00026 2.06366 R22 2.06134 -0.00004 0.00000 -0.00014 -0.00014 2.06120 R23 2.06010 0.00009 0.00007 0.00021 0.00028 2.06038 R24 2.90528 0.00021 -0.00033 -0.00008 -0.00040 2.90488 R25 2.07525 -0.00003 0.00020 -0.00012 0.00008 2.07533 R26 2.68140 0.00069 -0.00013 -0.00051 -0.00063 2.68076 R27 2.88933 0.00019 -0.00034 -0.00009 -0.00043 2.88890 R28 2.92847 -0.00096 -0.00074 -0.00212 -0.00285 2.92562 R29 2.06632 0.00029 0.00025 0.00014 0.00039 2.06671 R30 2.69850 0.00095 0.00016 0.00266 0.00282 2.70133 R31 2.64346 -0.00031 -0.00032 -0.00176 -0.00208 2.64138 R32 2.93178 0.00018 0.00025 0.00028 0.00051 2.93229 R33 2.08018 -0.00025 -0.00019 -0.00067 -0.00086 2.07932 R34 2.67026 0.00027 0.00005 0.00078 0.00084 2.67109 R35 2.89802 -0.00054 0.00045 -0.00016 0.00027 2.89830 R36 2.07787 0.00003 -0.00017 -0.00024 -0.00041 2.07746 R37 2.68481 -0.00035 0.00024 -0.00019 0.00004 2.68485 R38 2.06786 -0.00003 -0.00005 -0.00023 -0.00028 2.06758 R39 2.71587 0.00097 0.00075 0.00076 0.00151 2.71738 R40 1.85427 -0.00041 -0.00024 -0.00020 -0.00044 1.85383 R41 1.83411 0.00020 -0.00002 0.00035 0.00032 1.83444 R42 2.54922 -0.00038 -0.00023 0.00005 -0.00019 2.54904 R43 2.28233 0.00035 0.00009 0.00038 0.00047 2.28279 R44 2.73798 -0.00004 -0.00024 -0.00014 -0.00038 2.73761 R45 2.91856 -0.00003 -0.00018 -0.00197 -0.00216 2.91640 R46 2.08061 0.00016 0.00009 0.00016 0.00025 2.08086 R47 2.68779 0.00013 0.00084 -0.00057 0.00028 2.68806 R48 2.89448 0.00012 0.00051 -0.00045 0.00006 2.89454 R49 2.91051 -0.00037 -0.00016 -0.00084 -0.00099 2.90952 R50 2.05404 0.00001 -0.00013 -0.00025 -0.00038 2.05367 R51 2.73296 0.00026 0.00006 0.00147 0.00153 2.73449 R52 2.65375 0.00063 0.00037 0.00098 0.00135 2.65509 R53 2.94888 -0.00003 0.00009 0.00023 0.00032 2.94920 R54 2.08030 0.00003 0.00003 -0.00002 0.00001 2.08032 R55 2.67913 -0.00001 0.00003 0.00005 0.00008 2.67921 R56 2.89651 0.00067 0.00010 0.00076 0.00086 2.89738 R57 2.07388 0.00002 -0.00001 -0.00007 -0.00007 2.07381 R58 2.69829 0.00016 0.00001 0.00044 0.00044 2.69873 R59 2.05902 -0.00018 -0.00006 -0.00069 -0.00074 2.05827 R60 2.70771 0.00002 0.00044 0.00150 0.00194 2.70964 R61 1.84020 0.00005 -0.00007 0.00013 0.00007 1.84027 R62 1.83366 0.00008 0.00003 0.00018 0.00021 1.83387 R63 2.59635 -0.00019 -0.00169 0.00142 -0.00027 2.59608 R64 2.27177 0.00006 0.00033 -0.00036 -0.00003 2.27174 R65 6.55916 0.00035 0.02755 -0.01651 0.01104 6.57020 R66 2.73899 -0.00026 0.00007 -0.00056 -0.00049 2.73850 R67 2.06737 0.00001 0.00015 -0.00012 0.00002 2.06740 R68 2.06164 -0.00007 -0.00009 -0.00015 -0.00024 2.06140 R69 2.06381 -0.00011 -0.00031 0.00031 0.00000 2.06381 R70 2.90499 0.00018 0.00015 0.00056 0.00071 2.90570 R71 2.07964 0.00014 -0.00005 0.00034 0.00029 2.07993 R72 2.70171 -0.00045 -0.00018 -0.00091 -0.00109 2.70062 R73 2.89437 0.00006 -0.00021 0.00035 0.00013 2.89450 R74 2.89913 -0.00003 0.00019 -0.00031 -0.00013 2.89901 R75 2.07057 0.00000 -0.00008 -0.00001 -0.00009 2.07048 R76 2.66893 -0.00059 -0.00021 -0.00069 -0.00090 2.66803 R77 2.67203 0.00008 0.00032 0.00013 0.00046 2.67248 R78 2.90291 0.00026 0.00025 -0.00026 -0.00001 2.90289 R79 2.05901 0.00023 -0.00010 0.00031 0.00022 2.05923 R80 2.69361 -0.00004 -0.00027 0.00031 0.00004 2.69365 R81 2.91320 -0.00112 0.00000 -0.00245 -0.00245 2.91074 R82 2.07550 0.00003 -0.00017 -0.00002 -0.00019 2.07531 R83 2.68840 0.00029 0.00021 0.00056 0.00077 2.68916 R84 2.07268 -0.00015 -0.00015 -0.00049 -0.00063 2.07204 R85 1.83503 -0.00006 0.00000 -0.00001 -0.00002 1.83501 R86 1.83981 0.00003 0.00000 0.00018 0.00018 1.83999 R87 1.84628 -0.00028 -0.00016 -0.00032 -0.00048 1.84580 R88 2.52254 -0.00031 -0.00012 -0.00056 -0.00069 2.52185 R89 2.29140 0.00013 -0.00002 0.00011 0.00008 2.29148 R90 2.72800 0.00005 -0.00010 -0.00007 -0.00017 2.72783 R91 2.06473 -0.00002 0.00002 -0.00004 -0.00002 2.06471 R92 2.05846 -0.00001 0.00001 -0.00002 -0.00001 2.05845 R93 2.06447 -0.00001 0.00001 0.00001 0.00001 2.06449 R94 2.05997 0.00005 0.00001 0.00011 0.00012 2.06009 R95 2.06166 0.00004 0.00002 0.00005 0.00008 2.06174 R96 2.06437 -0.00006 0.00004 -0.00021 -0.00017 2.06420 A1 2.18114 -0.00010 -0.00047 -0.00001 -0.00048 2.18066 A2 2.18224 -0.00007 0.00015 -0.00043 -0.00029 2.18195 A3 1.91237 0.00019 0.00017 0.00092 0.00109 1.91347 A4 1.94117 0.00008 0.00166 0.00006 0.00172 1.94289 A5 1.94239 0.00023 0.00023 0.00133 0.00156 1.94395 A6 1.89866 -0.00075 -0.00010 -0.00070 -0.00080 1.89786 A7 1.89379 -0.00006 -0.00002 0.00066 0.00063 1.89442 A8 1.97719 -0.00023 0.00020 -0.00207 -0.00186 1.97533 A9 1.80689 0.00077 -0.00224 0.00082 -0.00142 1.80548 A10 1.92906 0.00012 0.00037 -0.00109 -0.00072 1.92834 A11 1.86479 0.00010 0.00031 0.00006 0.00037 1.86516 A12 1.93705 0.00001 -0.00064 0.00099 0.00035 1.93740 A13 1.90299 -0.00025 0.00011 -0.00074 -0.00063 1.90236 A14 1.88204 -0.00005 -0.00021 0.00015 -0.00006 1.88199 A15 1.94817 0.00007 0.00009 0.00057 0.00065 1.94883 A16 1.92076 0.00016 0.00051 -0.00050 0.00001 1.92077 A17 1.87861 -0.00001 -0.00014 0.00043 0.00030 1.87891 A18 1.94063 -0.00008 -0.00032 -0.00004 -0.00036 1.94028 A19 1.90511 0.00007 -0.00032 0.00083 0.00051 1.90562 A20 1.87422 -0.00021 0.00045 -0.00085 -0.00040 1.87382 A21 1.94460 0.00008 -0.00017 0.00014 -0.00004 1.94456 A22 2.10690 0.00019 0.00024 0.00088 0.00112 2.10801 A23 2.10323 -0.00003 0.00019 -0.00052 -0.00033 2.10290 A24 2.07273 -0.00016 -0.00043 -0.00030 -0.00074 2.07199 A25 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0.00044 -0.00696 -0.00653 -1.89842 D161 0.23492 -0.00023 -0.00035 -0.01037 -0.01072 0.22421 D162 -1.84206 0.00004 0.00100 -0.00718 -0.00617 -1.84823 D163 0.20504 0.00011 0.00052 -0.00776 -0.00724 0.19780 D164 2.33185 -0.00024 -0.00026 -0.01117 -0.01143 2.32042 D165 0.89527 -0.00013 -0.00254 -0.00513 -0.00767 0.88759 D166 3.04639 -0.00003 -0.00241 -0.00502 -0.00743 3.03896 D167 -1.17000 -0.00010 -0.00234 -0.00507 -0.00742 -1.17742 D168 -1.30416 -0.00105 0.00054 0.00796 0.00851 -1.29564 D169 0.72173 0.00010 -0.00021 0.00608 0.00588 0.72761 D170 2.84273 -0.00012 0.00026 0.00521 0.00547 2.84819 D171 2.95466 -0.00080 0.00137 0.00959 0.01096 2.96562 D172 -1.30263 0.00035 0.00061 0.00770 0.00832 -1.29431 D173 0.81836 0.00013 0.00108 0.00683 0.00791 0.82627 D174 0.86857 -0.00067 0.00134 0.01151 0.01285 0.88142 D175 2.89446 0.00048 0.00058 0.00963 0.01022 2.90468 D176 -1.26773 0.00026 0.00105 0.00876 0.00981 -1.25792 D177 -1.35087 0.00046 0.00429 0.00802 0.01232 -1.33856 D178 2.78785 0.00008 0.00368 0.00483 0.00850 2.79636 D179 0.73022 0.00000 0.00339 0.00508 0.00847 0.73869 D180 -3.05086 -0.00073 0.00152 -0.00164 -0.00011 -3.05097 D181 -1.00213 -0.00067 0.00136 -0.00230 -0.00095 -1.00307 D182 1.17059 -0.00097 0.00195 -0.00366 -0.00171 1.16888 D183 1.13424 0.00038 -0.01637 0.01743 0.00058 1.13482 D184 -2.02908 0.00018 -0.01725 0.01754 -0.00034 -2.02942 D185 2.28644 -0.00035 -0.00983 0.00852 -0.00020 2.28624 D186 1.27137 -0.00003 -0.00143 -0.00340 -0.00482 1.26655 D187 -2.95452 -0.00006 -0.00280 -0.00172 -0.00452 -2.95903 D188 -0.86818 -0.00015 -0.00178 -0.00321 -0.00499 -0.87317 D189 -3.04437 -0.00065 0.00173 -0.00492 -0.00320 -3.04756 D190 1.09868 0.00046 0.00165 -0.00186 -0.00021 1.09847 D191 -0.97796 -0.00007 0.00109 -0.00301 -0.00192 -0.97987 D192 1.13283 -0.00076 0.00107 -0.00349 -0.00242 1.13041 D193 -1.00731 0.00035 0.00099 -0.00043 0.00056 -1.00674 D194 -3.08395 -0.00017 0.00043 -0.00157 -0.00114 -3.08508 D195 -1.00019 -0.00077 0.00076 -0.00639 -0.00563 -1.00582 D196 -3.14033 0.00034 0.00068 -0.00333 -0.00265 3.14021 D197 1.06622 -0.00018 0.00013 -0.00448 -0.00435 1.06187 D198 0.98887 -0.00038 -0.00138 -0.00264 -0.00402 0.98484 D199 -1.10100 -0.00038 -0.00158 -0.00185 -0.00343 -1.10442 D200 -3.13713 -0.00028 -0.00207 -0.00023 -0.00230 -3.13943 D201 2.77733 -0.00014 -0.00472 -0.02268 -0.02740 2.74993 D202 -0.42444 0.00015 -0.00359 -0.01685 -0.02044 -0.44488 D203 -1.44947 -0.00025 -0.00567 -0.02357 -0.02925 -1.47871 D204 1.63195 0.00004 -0.00454 -0.01774 -0.02229 1.60966 D205 0.61687 -0.00022 -0.00473 -0.02530 -0.03002 0.58684 D206 -2.58490 0.00007 -0.00360 -0.01947 -0.02307 -2.60797 D207 2.98881 0.00001 -0.00036 0.00324 0.00288 2.99170 D208 0.93507 -0.00004 -0.00074 0.00394 0.00321 0.93828 D209 -1.10188 0.00006 -0.00059 0.00281 0.00222 -1.09966 D210 0.96638 0.00013 -0.00046 0.00219 0.00173 0.96810 D211 -1.08736 0.00009 -0.00084 0.00289 0.00205 -1.08531 D212 -3.12432 0.00018 -0.00070 0.00176 0.00106 -3.12325 D213 -1.19079 0.00007 -0.00085 0.00369 0.00284 -1.18795 D214 3.03865 0.00002 -0.00123 0.00439 0.00317 3.04182 D215 1.00170 0.00012 -0.00108 0.00326 0.00218 1.00388 D216 -0.95222 0.00004 0.00085 0.00182 0.00269 -0.94953 D217 -3.04511 0.00004 0.00079 0.00063 0.00143 -3.04368 D218 1.12875 -0.00014 0.00105 -0.00060 0.00045 1.12920 D219 -2.97552 -0.00012 0.00089 -0.00076 0.00012 -2.97540 D220 -0.87010 -0.00001 0.00052 -0.00029 0.00023 -0.86987 D221 1.17386 0.00014 0.00039 0.00083 0.00122 1.17508 D222 -1.04212 -0.00021 -0.00013 -0.00384 -0.00397 -1.04609 D223 0.97953 -0.00018 -0.00005 -0.00371 -0.00376 0.97577 D224 3.09296 0.00021 -0.00100 -0.00026 -0.00126 3.09171 D225 1.00788 -0.00017 0.00013 -0.00433 -0.00420 1.00368 D226 3.02953 -0.00013 0.00022 -0.00420 -0.00399 3.02554 D227 -1.14022 0.00026 -0.00073 -0.00075 -0.00149 -1.14171 D228 3.05056 -0.00001 0.00002 -0.00306 -0.00303 3.04752 D229 -1.21098 0.00002 0.00010 -0.00292 -0.00282 -1.21380 D230 0.90245 0.00041 -0.00085 0.00053 -0.00032 0.90214 D231 -0.81809 0.00000 0.00058 0.00240 0.00299 -0.81510 D232 1.33964 -0.00001 0.00012 0.00187 0.00198 1.34163 D233 -2.87629 0.00011 0.00042 0.00210 0.00252 -2.87377 D234 -0.98984 -0.00059 0.00079 0.00146 0.00226 -0.98758 D235 1.04951 -0.00018 0.00010 0.00226 0.00236 1.05187 D236 3.12105 -0.00015 0.00050 0.00313 0.00363 3.12468 D237 -3.03940 -0.00036 0.00100 0.00117 0.00217 -3.03722 D238 -1.00005 0.00006 0.00031 0.00197 0.00228 -0.99777 D239 1.07149 0.00008 0.00071 0.00283 0.00354 1.07504 D240 1.16710 -0.00068 0.00110 -0.00139 -0.00029 1.16681 D241 -3.07674 -0.00026 0.00041 -0.00059 -0.00018 -3.07692 D242 -1.00520 -0.00024 0.00081 0.00027 0.00108 -1.00412 D243 -1.48542 -0.00002 -0.00281 -0.00478 -0.00759 -1.49302 D244 2.67750 0.00029 -0.00347 -0.00069 -0.00416 2.67334 D245 0.62748 0.00006 -0.00371 -0.00222 -0.00593 0.62156 D246 3.09572 0.00011 -0.00016 0.00207 0.00191 3.09763 D247 0.01582 -0.00018 -0.00126 -0.00390 -0.00516 0.01067 D248 1.06824 -0.00003 -0.00019 -0.00098 -0.00117 1.06707 D249 -3.12975 -0.00001 -0.00012 -0.00083 -0.00096 -3.13071 D250 -1.04030 -0.00001 -0.00008 -0.00082 -0.00090 -1.04120 Item Value Threshold Converged? Maximum Force 0.006763 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.101119 0.001800 NO RMS Displacement 0.021746 0.001200 NO Predicted change in Energy=-1.475697D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:24:45 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325378 -0.037609 2.299144 2 6 0 -4.324178 -0.517412 0.143974 3 6 0 -5.576374 0.174291 0.691147 4 6 0 -5.790005 -0.190292 2.167401 5 6 0 -4.507624 -0.019418 2.930933 6 1 0 -6.430546 -0.198120 0.102340 7 1 0 -6.545926 0.494951 2.573655 8 1 0 -4.556541 0.142985 3.999829 9 1 0 -4.455812 -1.598794 0.100222 10 8 0 -3.159025 -0.226649 0.960812 11 8 0 -4.003375 0.047746 -1.092224 12 8 0 -5.457151 1.578108 0.605556 13 1 0 -5.175131 1.775881 -0.304246 14 8 0 -6.192165 -1.554073 2.309135 15 1 0 -7.131180 -1.619780 2.068244 16 6 0 -2.009198 0.315767 2.925649 17 8 0 -1.687978 -0.087902 4.152035 18 8 0 -1.203216 1.006912 2.311981 19 6 0 -2.375988 -1.128023 4.884799 20 1 0 -3.094837 -0.676120 5.571526 21 1 0 -2.879424 -1.824996 4.213613 22 1 0 -1.599087 -1.638036 5.454957 23 6 0 -2.619104 0.082713 -2.990626 24 6 0 -1.289878 -1.300798 -1.443823 25 6 0 -2.125331 -2.529179 -1.879640 26 6 0 -3.540016 -2.130467 -2.377103 27 6 0 -3.825531 -0.623779 -2.351581 28 1 0 -2.473358 -0.308694 -4.006323 29 1 0 -2.246183 -3.129444 -0.965420 30 1 0 -3.543497 -2.383731 -3.446871 31 1 0 -4.716951 -0.432052 -2.956314 32 1 0 -1.580288 -1.075454 -0.413789 33 8 0 -1.443251 -0.110892 -2.221008 34 8 0 0.083150 -1.547711 -1.356910 35 8 0 -1.522130 -3.299205 -2.900001 36 1 0 -0.701647 -3.695596 -2.536614 37 8 0 -4.593594 -2.810922 -1.709632 38 1 0 -4.562394 -3.746241 -1.967591 39 6 0 -2.924569 1.571848 -3.152507 40 8 0 -2.138848 2.386976 -2.419214 41 8 0 -3.812791 1.952632 -3.877306 42 6 0 1.773124 -0.382454 -2.660877 43 6 0 2.639773 -1.097663 -0.503799 44 6 0 2.991715 -2.376998 -1.284799 45 6 0 1.875688 -2.800099 -2.290334 46 6 0 0.896497 -1.646704 -2.538621 47 1 0 2.633498 -0.639083 -3.298382 48 1 0 3.115172 -3.178448 -0.540270 49 1 0 2.388696 -3.023813 -3.234309 50 1 0 0.295584 -1.803039 -3.433494 51 1 0 1.835566 -1.302441 0.197877 52 8 0 2.223067 -0.010931 -1.363604 53 8 0 3.784150 -0.629158 0.163263 54 8 0 4.178605 -2.189320 -2.037236 55 1 0 4.841022 -1.835206 -1.417437 56 8 0 1.110476 -3.924999 -1.856118 57 1 0 1.638251 -4.727589 -1.994180 58 6 0 1.070313 0.786605 -3.357682 59 8 0 1.199556 2.025112 -2.777439 60 8 0 0.415792 0.624760 -4.352959 61 6 0 2.531338 2.595439 -2.743876 62 1 0 2.812609 2.912259 -3.752534 63 1 0 2.468591 3.467973 -2.092192 64 1 0 3.257986 1.884430 -2.344900 65 6 0 5.047254 0.256659 1.965438 66 6 0 4.273385 2.494222 1.550712 67 6 0 2.881871 1.968422 1.175678 68 6 0 2.612179 0.670666 1.952105 69 6 0 3.694162 -0.356136 1.568033 70 1 0 5.052362 0.390538 3.057906 71 1 0 2.882556 1.738732 0.110464 72 1 0 2.726421 0.862946 3.027298 73 1 0 3.538277 -1.290223 2.120701 74 1 0 4.565344 3.332343 0.908245 75 8 0 5.267317 1.516581 1.327849 76 8 0 4.179915 2.901245 2.901862 77 1 0 4.990974 3.379601 3.139121 78 8 0 1.861791 2.945121 1.368831 79 1 0 2.004569 3.341107 2.246819 80 8 0 1.307729 0.160363 1.700995 81 1 0 0.661346 0.582180 2.299582 82 6 0 6.207675 -0.685000 1.629546 83 8 0 7.363266 -0.028616 1.508385 84 8 0 6.077001 -1.887759 1.547744 85 6 0 8.521099 -0.850304 1.247695 86 1 0 8.399841 -1.386873 0.303683 87 1 0 9.359382 -0.156977 1.191881 88 1 0 8.664904 -1.571050 2.056000 89 6 0 -2.373810 3.800003 -2.635588 90 1 0 -1.604954 4.316389 -2.060577 91 1 0 -2.284083 4.036442 -3.696899 92 1 0 -3.370279 4.076149 -2.283485 93 19 0 -0.274321 1.563122 -0.246874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0780185 0.0383465 0.0342240 Leave Link 202 at Thu Oct 23 11:24:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9426.6210533996 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:24:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 791 798 805 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:24:48 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:24:49 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000090 0.002979 0.000422 Rot= 1.000000 0.000018 0.000166 0.000075 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84058459721 Leave Link 401 at Thu Oct 23 11:25:09 2014, MaxMem= 1048576000 cpu: 160.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06925995578 DIIS: error= 7.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06925995578 IErMin= 1 ErrMin= 7.48D-04 ErrMax= 7.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=6.67D-05 MaxDP=6.00D-03 OVMax= 7.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.67D-05 CP: 1.00D+00 E= -3496.07140226545 Delta-E= -0.002142309670 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07140226545 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.446D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.445D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.28D-03 DE=-2.14D-03 OVMax= 1.87D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.05D+00 E= -3496.07137833918 Delta-E= 0.000023926268 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07140226545 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 3.66D-01 WtEn= 6.34D-01 Coeff-Com: -0.493D-01 0.676D+00 0.373D+00 Coeff-En: 0.000D+00 0.637D+00 0.363D+00 Coeff: -0.180D-01 0.651D+00 0.367D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.77D-06 MaxDP=1.12D-03 DE= 2.39D-05 OVMax= 1.50D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.96D-06 CP: 1.00D+00 1.07D+00 4.17D-01 E= -3496.07143793092 Delta-E= -0.000059591737 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07143793092 IErMin= 4 ErrMin= 7.05D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.229D+00 0.203D+00 0.588D+00 Coeff: -0.201D-01 0.229D+00 0.203D+00 0.588D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=3.98D-04 DE=-5.96D-05 OVMax= 3.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.08D+00 4.55D-01 6.85D-01 E= -3496.07143995033 Delta-E= -0.000002019409 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07143995033 IErMin= 5 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-02 0.591D-01 0.816D-01 0.377D+00 0.489D+00 Coeff: -0.629D-02 0.591D-01 0.816D-01 0.377D+00 0.489D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=1.20D-04 DE=-2.02D-06 OVMax= 1.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.08D+00 4.67D-01 7.74D-01 6.32D-01 E= -3496.07144045589 Delta-E= -0.000000505568 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07144045589 IErMin= 6 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 6.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-03 0.229D-02 0.159D-01 0.108D+00 0.213D+00 0.661D+00 Coeff: -0.774D-03 0.229D-02 0.159D-01 0.108D+00 0.213D+00 0.661D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=1.90D-05 DE=-5.06D-07 OVMax= 1.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 4.70D-01 7.89D-01 6.62D-01 CP: 7.36D-01 E= -3496.07144047115 Delta-E= -0.000000015260 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07144047115 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-03-0.644D-02-0.893D-03 0.168D-01 0.641D-01 0.375D+00 Coeff-Com: 0.551D+00 Coeff: 0.327D-03-0.644D-02-0.893D-03 0.168D-01 0.641D-01 0.375D+00 Coeff: 0.551D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=6.88D-06 DE=-1.53D-08 OVMax= 9.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.08D+00 4.70D-01 7.90D-01 6.73D-01 CP: 8.08D-01 6.59D-01 E= -3496.07144047415 Delta-E= -0.000000003000 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07144047415 IErMin= 8 ErrMin= 5.07D-07 ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 4.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.426D-02-0.201D-02 0.546D-03 0.203D-01 0.172D+00 Coeff-Com: 0.337D+00 0.477D+00 Coeff: 0.273D-03-0.426D-02-0.201D-02 0.546D-03 0.203D-01 0.172D+00 Coeff: 0.337D+00 0.477D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=4.41D-06 DE=-3.00D-09 OVMax= 5.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.08D+00 4.70D-01 7.90D-01 6.75D-01 CP: 8.16D-01 7.06D-01 6.78D-01 E= -3496.07144047448 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07144047448 IErMin= 9 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-11 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-04-0.129D-02-0.986D-03-0.274D-02-0.145D-03 0.307D-01 Coeff-Com: 0.978D-01 0.300D+00 0.576D+00 Coeff: 0.982D-04-0.129D-02-0.986D-03-0.274D-02-0.145D-03 0.307D-01 Coeff: 0.978D-01 0.300D+00 0.576D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.42D-06 DE=-3.29D-10 OVMax= 1.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.69D-09 CP: 1.00D+00 1.08D+00 4.70D-01 7.91D-01 6.76D-01 CP: 8.21D-01 7.16D-01 7.61D-01 6.97D-01 E= -3496.07144047463 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07144047463 IErMin=10 ErrMin= 4.81D-08 ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 9.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.112D-03-0.240D-03-0.143D-02-0.256D-02-0.548D-02 Coeff-Com: 0.836D-02 0.956D-01 0.310D+00 0.596D+00 Coeff: 0.161D-04-0.112D-03-0.240D-03-0.143D-02-0.256D-02-0.548D-02 Coeff: 0.836D-02 0.956D-01 0.310D+00 0.596D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=4.14D-07 DE=-1.44D-10 OVMax= 7.57D-07 SCF Done: E(RB3LYP) = -3496.07144047 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0075 KE= 3.470010422279D+03 PE=-2.702518171242D+04 EE= 1.063247879626D+04 Leave Link 502 at Thu Oct 23 11:30:11 2014, MaxMem= 1048576000 cpu: 2410.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:30:12 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:30:12 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:31:48 2014, MaxMem= 1048576000 cpu: 765.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.47203497D-01-3.67987439D-02 1.79933115D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155537 0.000425448 0.000796980 2 6 0.001363663 -0.001201148 0.000008390 3 6 0.000017180 -0.000559976 -0.000353217 4 6 -0.000139205 0.000040104 0.000006710 5 6 -0.000153649 -0.000020041 -0.000129453 6 1 0.000023555 0.000084604 0.000039731 7 1 0.000006849 0.000050012 -0.000014447 8 1 0.000033838 -0.000036663 0.000108964 9 1 -0.000175261 -0.000022969 -0.000035953 10 8 -0.000073722 0.000254780 -0.000283617 11 8 -0.001793636 0.002920119 -0.000797738 12 8 0.000245452 0.000327481 -0.000287608 13 1 -0.000241108 -0.000210957 0.000575727 14 8 0.000095711 0.000140541 -0.000153431 15 1 0.000070671 0.000039026 0.000124607 16 6 -0.000328138 -0.000564363 -0.000005431 17 8 -0.000376820 0.000205194 0.000055609 18 8 -0.000432064 -0.000152568 0.000183782 19 6 0.000237370 0.000023031 -0.000156772 20 1 -0.000009082 0.000091085 0.000067900 21 1 -0.000077798 0.000061701 -0.000021962 22 1 0.000027306 -0.000039436 -0.000033520 23 6 -0.000098558 -0.000542045 -0.000129565 24 6 0.000655587 -0.000263633 -0.000142959 25 6 -0.000138085 0.000784426 0.000329298 26 6 -0.000449922 -0.000464733 0.000091774 27 6 0.000887413 -0.001538335 0.000756432 28 1 0.000176107 0.000079488 -0.000026304 29 1 0.000024989 -0.000053622 -0.000012575 30 1 -0.000016758 0.000053535 -0.000147292 31 1 -0.000048787 -0.000044827 -0.000040119 32 1 -0.000026406 0.000112935 0.000018790 33 8 0.000103434 -0.000125830 0.000346058 34 8 -0.000560435 -0.000927617 0.000439802 35 8 0.000007737 -0.000151969 -0.000262089 36 1 -0.000114339 -0.000211924 -0.000056721 37 8 -0.000140371 0.000286730 -0.000190784 38 1 0.000175821 -0.000008219 0.000021312 39 6 0.000084718 0.000301853 0.000565194 40 8 0.000036905 -0.000078506 -0.000376124 41 8 0.000102235 0.000298366 -0.000016425 42 6 -0.000094590 -0.000337022 0.000363634 43 6 -0.000351615 0.000068987 -0.000138376 44 6 0.000191159 0.000018749 -0.000130953 45 6 0.000000691 0.000129912 0.000117687 46 6 0.000519175 0.000722426 -0.000501490 47 1 0.000150549 0.000005545 -0.000114275 48 1 -0.000046404 -0.000087169 0.000001534 49 1 -0.000086543 0.000059422 -0.000148559 50 1 -0.000026797 -0.000057946 0.000038143 51 1 0.000001645 0.000094939 0.000007705 52 8 0.000300124 -0.000127693 0.000155437 53 8 0.000099683 -0.000282240 -0.000386201 54 8 0.000030474 -0.000203869 -0.000089177 55 1 -0.000095199 0.000114283 -0.000021553 56 8 0.000020897 0.000167488 -0.000109083 57 1 -0.000030524 0.000013354 0.000180280 58 6 0.000220347 0.000379360 0.000136012 59 8 -0.000003805 -0.000127582 -0.000232116 60 8 -0.000189874 -0.000030129 0.000236554 61 6 -0.000154436 -0.000079034 -0.000043933 62 1 0.000017380 -0.000010915 0.000003793 63 1 0.000020357 -0.000010406 -0.000010988 64 1 -0.000011617 0.000093989 0.000062155 65 6 0.000078418 0.000232010 -0.000373478 66 6 -0.000035759 -0.000135846 -0.000163319 67 6 0.000208540 -0.000034422 0.000043898 68 6 -0.000051578 -0.000395165 -0.000307396 69 6 0.000081713 0.000494992 0.000775497 70 1 -0.000060365 -0.000178001 0.000112217 71 1 -0.000096515 0.000092907 -0.000095899 72 1 -0.000051776 0.000032180 0.000023834 73 1 0.000116830 -0.000031314 -0.000058436 74 1 0.000048786 0.000004038 0.000014307 75 8 -0.000178866 -0.000050527 0.000200262 76 8 0.000130148 0.000149172 0.000146976 77 1 -0.000041731 -0.000003966 0.000013734 78 8 0.000074020 0.000233349 0.000038791 79 1 0.000081798 -0.000053740 -0.000047934 80 8 0.000445398 0.000062588 -0.000152715 81 1 -0.000139631 -0.000105752 -0.000070446 82 6 0.000269018 0.000395063 -0.000143343 83 8 -0.000108994 -0.000161433 -0.000009973 84 8 -0.000234337 -0.000077704 0.000079870 85 6 0.000127070 -0.000105324 -0.000028035 86 1 -0.000022855 -0.000002449 0.000019064 87 1 -0.000026316 0.000020144 0.000015254 88 1 -0.000000365 0.000008175 -0.000001126 89 6 -0.000247369 -0.000075649 0.000044941 90 1 0.000026462 -0.000044883 -0.000005179 91 1 0.000071339 0.000027584 -0.000067802 92 1 -0.000048333 -0.000054035 -0.000064512 93 19 -0.000033766 -0.000117514 -0.000178232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920119 RMS 0.000340444 Leave Link 716 at Thu Oct 23 11:31:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005075000 RMS 0.000489396 Search for a local minimum. Step number 56 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48940D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 DE= -1.08D-04 DEPred=-1.48D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.3675D+00 3.6977D-01 Trust test= 7.30D-01 RLast= 1.23D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 ITU= 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 ITU= 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00188 0.00194 0.00249 0.00289 0.00341 Eigenvalues --- 0.00367 0.00378 0.00473 0.00557 0.00577 Eigenvalues --- 0.00755 0.00962 0.01036 0.01080 0.01216 Eigenvalues --- 0.01318 0.01336 0.01395 0.01463 0.01500 Eigenvalues --- 0.01517 0.01528 0.01546 0.01564 0.01576 Eigenvalues --- 0.01616 0.01671 0.01710 0.01790 0.01818 Eigenvalues --- 0.01867 0.02014 0.02029 0.02199 0.02231 Eigenvalues --- 0.02390 0.02703 0.02757 0.02817 0.02968 Eigenvalues --- 0.03104 0.03423 0.03478 0.03505 0.03633 Eigenvalues --- 0.03725 0.03796 0.03943 0.04048 0.04349 Eigenvalues --- 0.04411 0.04445 0.04495 0.04546 0.04760 Eigenvalues --- 0.04812 0.04844 0.04891 0.05001 0.05043 Eigenvalues --- 0.05118 0.05265 0.05295 0.05352 0.05449 Eigenvalues --- 0.05533 0.05668 0.05756 0.05766 0.05865 Eigenvalues --- 0.05957 0.06072 0.06161 0.06315 0.06351 Eigenvalues --- 0.06513 0.06545 0.06621 0.06669 0.06769 Eigenvalues --- 0.06886 0.07109 0.07199 0.07307 0.07385 Eigenvalues --- 0.07440 0.07514 0.07644 0.07732 0.07849 Eigenvalues --- 0.08274 0.08315 0.08603 0.08726 0.09107 Eigenvalues --- 0.09215 0.09435 0.10082 0.10139 0.10248 Eigenvalues --- 0.10310 0.10336 0.10354 0.10409 0.10763 Eigenvalues --- 0.10777 0.10823 0.10856 0.11473 0.12011 Eigenvalues --- 0.12155 0.12440 0.13484 0.14203 0.14486 Eigenvalues --- 0.15048 0.15357 0.15441 0.15609 0.15784 Eigenvalues --- 0.15854 0.15876 0.15937 0.15965 0.15975 Eigenvalues --- 0.15994 0.15999 0.16004 0.16013 0.16017 Eigenvalues --- 0.16024 0.16031 0.16052 0.16080 0.16119 Eigenvalues --- 0.16144 0.16279 0.16301 0.16638 0.16872 Eigenvalues --- 0.17009 0.17552 0.17963 0.18241 0.18556 Eigenvalues --- 0.19078 0.19441 0.19668 0.19691 0.19894 Eigenvalues --- 0.20653 0.21078 0.21258 0.21792 0.22536 Eigenvalues --- 0.23141 0.23444 0.23670 0.24053 0.24243 Eigenvalues --- 0.24394 0.24584 0.24781 0.24892 0.24944 Eigenvalues --- 0.25001 0.25111 0.25141 0.25519 0.25670 Eigenvalues --- 0.25987 0.26138 0.26185 0.26416 0.26517 Eigenvalues --- 0.26726 0.26984 0.27389 0.27538 0.28245 Eigenvalues --- 0.28558 0.28839 0.29398 0.29549 0.30022 Eigenvalues --- 0.30854 0.31167 0.31336 0.31468 0.31498 Eigenvalues --- 0.31541 0.31564 0.31592 0.31621 0.31713 Eigenvalues --- 0.31718 0.31748 0.31829 0.31920 0.31983 Eigenvalues --- 0.32004 0.32076 0.32126 0.32238 0.32388 Eigenvalues --- 0.33246 0.33332 0.33563 0.33754 0.33995 Eigenvalues --- 0.34071 0.34161 0.34190 0.34222 0.34238 Eigenvalues --- 0.34268 0.34375 0.34378 0.34461 0.36001 Eigenvalues --- 0.36617 0.37948 0.38430 0.39156 0.39587 Eigenvalues --- 0.40206 0.40859 0.41173 0.41433 0.42274 Eigenvalues --- 0.42628 0.42861 0.43273 0.43439 0.43611 Eigenvalues --- 0.43747 0.44022 0.44360 0.44424 0.44564 Eigenvalues --- 0.45114 0.45425 0.45592 0.45813 0.45887 Eigenvalues --- 0.45998 0.46509 0.47466 0.49184 0.51082 Eigenvalues --- 0.52203 0.52867 0.54023 0.54418 0.55685 Eigenvalues --- 0.56619 0.56920 0.57633 0.57720 0.57875 Eigenvalues --- 0.57970 0.58030 0.58238 0.66188 0.77143 Eigenvalues --- 0.95223 0.97414 0.98284 1.01221 1.01756 Eigenvalues --- 1.55319 1.73740 8.10853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-6.06187510D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.25D-04 SmlDif= 1.00D-05 RMS Error= 0.4284332421D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.90240 0.15910 0.00570 -0.05680 -0.01041 Iteration 1 RMS(Cart)= 0.01361307 RMS(Int)= 0.00008904 Iteration 2 RMS(Cart)= 0.00022947 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001497 ITry= 1 IFail=0 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53336 -0.00033 0.00000 -0.00010 -0.00010 2.53326 R2 2.57346 0.00117 -0.00035 0.00169 0.00134 2.57480 R3 2.83441 -0.00090 0.00014 -0.00105 -0.00091 2.83350 R4 2.89433 0.00021 0.00033 0.00051 0.00084 2.89517 R5 2.06026 0.00005 -0.00010 -0.00002 -0.00011 2.06015 R6 2.74456 0.00026 0.00065 -0.00147 -0.00083 2.74374 R7 2.63920 0.00083 0.00005 0.00072 0.00077 2.63997 R8 2.90175 -0.00024 0.00010 -0.00110 -0.00100 2.90075 R9 2.08298 -0.00007 0.00014 -0.00034 -0.00021 2.08278 R10 2.66729 0.00009 -0.00052 0.00086 0.00034 2.66763 R11 2.83879 -0.00070 -0.00005 0.00005 0.00001 2.83880 R12 2.07527 0.00002 0.00005 -0.00012 -0.00007 2.07521 R13 2.70021 -0.00021 0.00019 0.00026 0.00045 2.70066 R14 2.04519 0.00010 -0.00003 0.00022 0.00019 2.04539 R15 2.71789 0.00076 -0.00020 0.00115 0.00095 2.71884 R16 1.83837 -0.00065 0.00042 -0.00075 -0.00033 1.83804 R17 1.83614 -0.00010 -0.00001 0.00001 0.00000 1.83614 R18 2.51423 -0.00023 0.00035 -0.00015 0.00020 2.51443 R19 2.31742 -0.00046 0.00001 -0.00018 -0.00016 2.31726 R20 2.73335 -0.00025 -0.00002 -0.00105 -0.00107 2.73228 R21 2.06366 0.00008 -0.00007 0.00035 0.00028 2.06394 R22 2.06120 0.00001 0.00004 -0.00006 -0.00002 2.06117 R23 2.06038 0.00002 0.00001 0.00014 0.00014 2.06052 R24 2.90488 0.00057 0.00022 -0.00060 -0.00038 2.90451 R25 2.07533 0.00002 0.00023 0.00008 0.00030 2.07563 R26 2.68076 0.00049 -0.00024 0.00007 -0.00017 2.68060 R27 2.88890 0.00035 -0.00028 0.00067 0.00040 2.88929 R28 2.92562 0.00018 0.00021 -0.00056 -0.00034 2.92528 R29 2.06671 0.00005 -0.00007 0.00017 0.00010 2.06681 R30 2.70133 -0.00017 0.00048 0.00120 0.00169 2.70301 R31 2.64138 0.00048 0.00015 -0.00132 -0.00117 2.64020 R32 2.93229 0.00028 0.00007 0.00019 0.00026 2.93255 R33 2.07932 0.00001 0.00004 -0.00023 -0.00019 2.07913 R34 2.67109 0.00039 -0.00004 0.00094 0.00090 2.67200 R35 2.89830 -0.00008 0.00035 -0.00091 -0.00057 2.89773 R36 2.07746 0.00013 -0.00010 0.00033 0.00024 2.07770 R37 2.68485 -0.00024 0.00017 -0.00075 -0.00058 2.68427 R38 2.06758 0.00005 0.00003 -0.00012 -0.00009 2.06749 R39 2.71738 0.00117 -0.00023 0.00108 0.00085 2.71823 R40 1.85383 -0.00003 0.00001 -0.00010 -0.00010 1.85373 R41 1.83444 0.00001 -0.00010 0.00038 0.00028 1.83472 R42 2.54904 -0.00048 0.00009 -0.00081 -0.00073 2.54831 R43 2.28279 0.00003 -0.00009 0.00018 0.00008 2.28287 R44 2.73761 -0.00010 -0.00040 -0.00009 -0.00049 2.73711 R45 2.91640 0.00021 0.00042 -0.00054 -0.00012 2.91628 R46 2.08086 0.00018 -0.00013 0.00041 0.00028 2.08114 R47 2.68806 0.00011 -0.00027 -0.00061 -0.00088 2.68718 R48 2.89454 0.00016 -0.00028 0.00041 0.00013 2.89467 R49 2.90952 -0.00005 -0.00001 -0.00043 -0.00044 2.90907 R50 2.05367 -0.00001 0.00026 -0.00026 0.00000 2.05366 R51 2.73449 -0.00025 -0.00007 0.00014 0.00007 2.73456 R52 2.65509 0.00045 -0.00005 0.00064 0.00059 2.65569 R53 2.94920 -0.00022 -0.00007 -0.00022 -0.00029 2.94891 R54 2.08032 0.00006 0.00003 0.00008 0.00011 2.08043 R55 2.67921 0.00000 -0.00001 0.00005 0.00004 2.67925 R56 2.89738 -0.00027 -0.00020 -0.00057 -0.00076 2.89661 R57 2.07381 0.00008 0.00000 0.00005 0.00005 2.07386 R58 2.69873 -0.00012 0.00008 0.00009 0.00018 2.69891 R59 2.05827 -0.00001 0.00013 -0.00030 -0.00017 2.05810 R60 2.70964 0.00008 -0.00018 0.00183 0.00164 2.71129 R61 1.84027 -0.00004 -0.00008 0.00009 0.00000 1.84027 R62 1.83387 -0.00005 -0.00004 0.00008 0.00004 1.83391 R63 2.59608 -0.00021 0.00100 0.00115 0.00215 2.59822 R64 2.27174 -0.00009 -0.00018 -0.00050 -0.00068 2.27106 R65 6.57020 -0.00017 -0.01025 -0.02150 -0.03175 6.53845 R66 2.73850 -0.00012 0.00016 -0.00014 0.00002 2.73853 R67 2.06740 0.00000 0.00002 -0.00007 -0.00005 2.06734 R68 2.06140 -0.00001 0.00003 -0.00008 -0.00004 2.06135 R69 2.06381 -0.00005 0.00019 -0.00006 0.00013 2.06395 R70 2.90570 -0.00009 0.00011 -0.00019 -0.00008 2.90562 R71 2.07993 0.00009 -0.00005 0.00026 0.00022 2.08015 R72 2.70062 -0.00023 0.00006 -0.00069 -0.00064 2.69999 R73 2.89450 -0.00004 -0.00012 -0.00003 -0.00015 2.89436 R74 2.89901 0.00004 0.00017 -0.00019 -0.00001 2.89900 R75 2.07048 0.00001 0.00004 -0.00006 -0.00002 2.07046 R76 2.66803 -0.00018 -0.00004 -0.00038 -0.00042 2.66761 R77 2.67248 0.00019 0.00009 0.00026 0.00035 2.67283 R78 2.90289 0.00035 0.00008 0.00019 0.00027 2.90317 R79 2.05923 0.00007 -0.00013 0.00006 -0.00007 2.05916 R80 2.69365 0.00001 -0.00033 0.00071 0.00038 2.69403 R81 2.91074 -0.00045 0.00048 -0.00089 -0.00041 2.91034 R82 2.07531 0.00002 -0.00001 -0.00008 -0.00009 2.07522 R83 2.68916 -0.00022 0.00008 0.00013 0.00021 2.68938 R84 2.07204 -0.00002 0.00005 -0.00038 -0.00033 2.07171 R85 1.83501 -0.00003 -0.00003 0.00003 0.00000 1.83502 R86 1.83999 -0.00005 -0.00005 0.00010 0.00005 1.84004 R87 1.84580 0.00000 -0.00017 0.00013 -0.00004 1.84576 R88 2.52185 -0.00014 0.00014 -0.00053 -0.00039 2.52146 R89 2.29148 0.00010 -0.00002 0.00008 0.00006 2.29154 R90 2.72783 0.00010 -0.00026 0.00025 -0.00001 2.72782 R91 2.06471 -0.00001 0.00004 -0.00006 -0.00002 2.06468 R92 2.05845 -0.00001 0.00003 -0.00004 -0.00001 2.05844 R93 2.06449 -0.00001 0.00003 -0.00003 0.00001 2.06449 R94 2.06009 -0.00001 0.00000 0.00003 0.00003 2.06011 R95 2.06174 0.00008 0.00000 0.00008 0.00007 2.06181 R96 2.06420 0.00001 0.00009 -0.00008 0.00001 2.06421 A1 2.18066 0.00035 0.00020 -0.00051 -0.00031 2.18035 A2 2.18195 -0.00078 -0.00066 0.00182 0.00116 2.18311 A3 1.91347 0.00042 0.00042 -0.00079 -0.00037 1.91310 A4 1.94289 -0.00020 0.00051 -0.00065 -0.00014 1.94275 A5 1.94395 -0.00032 -0.00010 0.00021 0.00010 1.94405 A6 1.89786 -0.00126 -0.00043 -0.00086 -0.00129 1.89657 A7 1.89442 0.00023 -0.00074 0.00117 0.00044 1.89486 A8 1.97533 0.00002 0.00039 -0.00140 -0.00101 1.97432 A9 1.80548 0.00164 0.00034 0.00171 0.00205 1.80753 A10 1.92834 0.00048 0.00031 -0.00039 -0.00009 1.92825 A11 1.86516 -0.00010 -0.00040 0.00054 0.00014 1.86530 A12 1.93740 -0.00007 -0.00022 0.00042 0.00019 1.93759 A13 1.90236 -0.00031 0.00018 0.00069 0.00086 1.90323 A14 1.88199 -0.00011 0.00040 -0.00190 -0.00150 1.88048 A15 1.94883 0.00012 -0.00025 0.00069 0.00044 1.94926 A16 1.92077 0.00012 0.00018 -0.00014 0.00004 1.92081 A17 1.87891 0.00007 0.00004 0.00052 0.00056 1.87947 A18 1.94028 -0.00012 -0.00003 -0.00011 -0.00014 1.94014 A19 1.90562 -0.00002 0.00003 0.00059 0.00062 1.90624 A20 1.87382 -0.00010 0.00011 -0.00103 -0.00091 1.87291 A21 1.94456 0.00006 -0.00034 0.00018 -0.00015 1.94440 A22 2.10801 -0.00006 0.00002 0.00074 0.00076 2.10877 A23 2.10290 -0.00001 0.00016 -0.00035 -0.00019 2.10271 A24 2.07199 0.00007 -0.00017 -0.00032 -0.00049 2.07149 A25 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0.00261 -1.89581 D161 0.22421 0.00005 0.00108 0.00197 0.00305 0.22725 D162 -1.84823 -0.00012 0.00062 0.00287 0.00349 -1.84474 D163 0.19780 -0.00014 0.00083 0.00198 0.00282 0.20062 D164 2.32042 -0.00004 0.00116 0.00209 0.00325 2.32367 D165 0.88759 -0.00012 0.00025 -0.00723 -0.00698 0.88061 D166 3.03896 -0.00001 0.00010 -0.00783 -0.00774 3.03122 D167 -1.17742 -0.00013 0.00015 -0.00803 -0.00788 -1.18530 D168 -1.29564 -0.00154 -0.00052 -0.00338 -0.00390 -1.29955 D169 0.72761 -0.00016 -0.00044 -0.00254 -0.00298 0.72463 D170 2.84819 -0.00045 -0.00069 -0.00239 -0.00308 2.84511 D171 2.96562 -0.00114 -0.00083 -0.00258 -0.00341 2.96221 D172 -1.29431 0.00023 -0.00075 -0.00174 -0.00249 -1.29680 D173 0.82627 -0.00006 -0.00101 -0.00158 -0.00259 0.82368 D174 0.88142 -0.00113 -0.00111 -0.00218 -0.00329 0.87813 D175 2.90468 0.00025 -0.00103 -0.00134 -0.00237 2.90231 D176 -1.25792 -0.00004 -0.00128 -0.00119 -0.00247 -1.26039 D177 -1.33856 0.00028 -0.00216 0.00696 0.00479 -1.33376 D178 2.79636 -0.00004 -0.00165 0.00591 0.00426 2.80061 D179 0.73869 0.00002 -0.00183 0.00677 0.00494 0.74363 D180 -3.05097 -0.00060 -0.00092 0.00322 0.00230 -3.04867 D181 -1.00307 -0.00058 -0.00120 0.00452 0.00332 -0.99975 D182 1.16888 -0.00049 -0.00102 0.00449 0.00347 1.17235 D183 1.13482 0.00009 0.00876 0.02286 0.03172 1.16654 D184 -2.02942 -0.00010 0.00923 0.01834 0.02767 -2.00174 D185 2.28624 -0.00005 0.00529 0.01163 0.01672 2.30296 D186 1.26655 -0.00004 0.00096 0.00067 0.00163 1.26818 D187 -2.95903 -0.00005 0.00144 0.00128 0.00272 -2.95631 D188 -0.87317 -0.00011 0.00146 0.00048 0.00194 -0.87123 D189 -3.04756 -0.00001 -0.00014 0.00528 0.00514 -3.04242 D190 1.09847 0.00024 -0.00019 0.00448 0.00429 1.10276 D191 -0.97987 -0.00004 -0.00023 0.00340 0.00316 -0.97671 D192 1.13041 -0.00009 -0.00025 0.00432 0.00407 1.13448 D193 -1.00674 0.00017 -0.00031 0.00353 0.00322 -1.00352 D194 -3.08508 -0.00012 -0.00035 0.00244 0.00210 -3.08299 D195 -1.00582 -0.00014 0.00000 0.00266 0.00266 -1.00316 D196 3.14021 0.00012 -0.00005 0.00187 0.00182 -3.14116 D197 1.06187 -0.00017 -0.00009 0.00078 0.00069 1.06256 D198 0.98484 -0.00003 -0.00043 -0.00217 -0.00260 0.98224 D199 -1.10442 -0.00006 -0.00051 -0.00221 -0.00272 -1.10715 D200 -3.13943 -0.00025 -0.00073 -0.00256 -0.00329 3.14047 D201 2.74993 0.00009 0.00180 -0.00912 -0.00732 2.74260 D202 -0.44488 0.00006 0.00042 -0.00894 -0.00852 -0.45341 D203 -1.47871 -0.00011 0.00191 -0.01179 -0.00989 -1.48860 D204 1.60966 -0.00014 0.00053 -0.01161 -0.01109 1.59858 D205 0.58684 0.00004 0.00213 -0.01060 -0.00847 0.57837 D206 -2.60797 0.00001 0.00075 -0.01042 -0.00967 -2.61764 D207 2.99170 -0.00005 -0.00044 0.00048 0.00004 2.99174 D208 0.93828 -0.00007 -0.00022 0.00015 -0.00007 0.93821 D209 -1.09966 0.00004 -0.00021 0.00006 -0.00015 -1.09981 D210 0.96810 0.00003 -0.00049 0.00055 0.00006 0.96816 D211 -1.08531 0.00001 -0.00027 0.00022 -0.00005 -1.08536 D212 -3.12325 0.00012 -0.00026 0.00012 -0.00013 -3.12339 D213 -1.18795 -0.00003 -0.00057 0.00025 -0.00032 -1.18827 D214 3.04182 -0.00006 -0.00035 -0.00008 -0.00043 3.04139 D215 1.00388 0.00005 -0.00034 -0.00017 -0.00051 1.00337 D216 -0.94953 -0.00007 0.00070 0.00017 0.00088 -0.94866 D217 -3.04368 -0.00001 0.00073 -0.00001 0.00072 -3.04296 D218 1.12920 0.00007 0.00101 0.00007 0.00108 1.13028 D219 -2.97540 -0.00005 0.00021 -0.00007 0.00014 -2.97526 D220 -0.86987 0.00004 0.00005 0.00009 0.00014 -0.86973 D221 1.17508 0.00002 -0.00025 0.00019 -0.00006 1.17502 D222 -1.04609 0.00000 -0.00027 0.00063 0.00036 -1.04573 D223 0.97577 -0.00003 -0.00027 0.00050 0.00023 0.97601 D224 3.09171 0.00015 -0.00054 0.00038 -0.00016 3.09154 D225 1.00368 0.00002 -0.00041 0.00109 0.00069 1.00437 D226 3.02554 0.00000 -0.00041 0.00097 0.00056 3.02610 D227 -1.14171 0.00017 -0.00068 0.00084 0.00016 -1.14154 D228 3.04752 0.00011 -0.00034 0.00092 0.00058 3.04810 D229 -1.21380 0.00009 -0.00034 0.00080 0.00045 -1.21335 D230 0.90214 0.00027 -0.00062 0.00067 0.00006 0.90219 D231 -0.81510 -0.00001 0.00001 0.00093 0.00094 -0.81417 D232 1.34163 -0.00002 -0.00009 0.00085 0.00076 1.34238 D233 -2.87377 0.00008 -0.00005 0.00070 0.00065 -2.87311 D234 -0.98758 -0.00029 0.00115 -0.00342 -0.00228 -0.98986 D235 1.05187 -0.00021 0.00088 -0.00292 -0.00204 1.04984 D236 3.12468 -0.00021 0.00104 -0.00242 -0.00138 3.12329 D237 -3.03722 -0.00013 0.00112 -0.00320 -0.00208 -3.03930 D238 -0.99777 -0.00006 0.00086 -0.00270 -0.00184 -0.99961 D239 1.07504 -0.00005 0.00101 -0.00220 -0.00119 1.07385 D240 1.16681 -0.00018 0.00149 -0.00335 -0.00185 1.16495 D241 -3.07692 -0.00011 0.00123 -0.00284 -0.00161 -3.07853 D242 -1.00412 -0.00010 0.00139 -0.00234 -0.00096 -1.00508 D243 -1.49302 -0.00002 -0.00018 0.00138 0.00120 -1.49181 D244 2.67334 0.00000 -0.00034 0.00073 0.00039 2.67373 D245 0.62156 0.00000 -0.00021 0.00090 0.00069 0.62225 D246 3.09763 -0.00005 -0.00069 -0.00157 -0.00226 3.09537 D247 0.01067 0.00000 0.00073 -0.00166 -0.00093 0.00973 D248 1.06707 -0.00001 -0.00011 -0.00098 -0.00109 1.06599 D249 -3.13071 0.00000 -0.00015 -0.00080 -0.00094 -3.13165 D250 -1.04120 -0.00002 -0.00019 -0.00079 -0.00098 -1.04218 Item Value Threshold Converged? Maximum Force 0.005075 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.130731 0.001800 NO RMS Displacement 0.013691 0.001200 NO Predicted change in Energy=-4.734661D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:31:48 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324612 -0.027519 2.291173 2 6 0 -4.323481 -0.511945 0.137703 3 6 0 -5.579822 0.171736 0.686697 4 6 0 -5.788989 -0.194284 2.162681 5 6 0 -4.506253 -0.016997 2.924158 6 1 0 -6.432180 -0.205229 0.098362 7 1 0 -6.548532 0.485851 2.570661 8 1 0 -4.554593 0.140728 3.993884 9 1 0 -4.447796 -1.594185 0.095264 10 8 0 -3.159013 -0.211899 0.951377 11 8 0 -4.011970 0.053435 -1.101226 12 8 0 -5.469121 1.576567 0.603339 13 1 0 -5.189568 1.778036 -0.306227 14 8 0 -6.182337 -1.560865 2.304598 15 1 0 -7.121965 -1.631637 2.067563 16 6 0 -2.008377 0.324322 2.917273 17 8 0 -1.687195 -0.080498 4.143404 18 8 0 -1.201317 1.014290 2.303869 19 6 0 -2.374551 -1.119664 4.877017 20 1 0 -3.084352 -0.666078 5.572232 21 1 0 -2.888619 -1.810520 4.207588 22 1 0 -1.596212 -1.637334 5.438388 23 6 0 -2.609626 0.082932 -2.989875 24 6 0 -1.289658 -1.304046 -1.437292 25 6 0 -2.127001 -2.529458 -1.877177 26 6 0 -3.538435 -2.127641 -2.381755 27 6 0 -3.821161 -0.620706 -2.357859 28 1 0 -2.459109 -0.308129 -4.005182 29 1 0 -2.252746 -3.129909 -0.963858 30 1 0 -3.535709 -2.379191 -3.452060 31 1 0 -4.707198 -0.428767 -2.970298 32 1 0 -1.583448 -1.077422 -0.408444 33 8 0 -1.437713 -0.112700 -2.214944 34 8 0 0.081822 -1.554826 -1.347070 35 8 0 -1.521173 -3.301153 -2.895382 36 1 0 -0.705207 -3.702539 -2.527473 37 8 0 -4.598232 -2.804869 -1.721540 38 1 0 -4.569956 -3.739431 -1.983113 39 6 0 -2.912837 1.572557 -3.153472 40 8 0 -2.127075 2.387113 -2.420295 41 8 0 -3.798987 1.954151 -3.880451 42 6 0 1.770511 -0.387815 -2.651653 43 6 0 2.643556 -1.103974 -0.497596 44 6 0 2.994869 -2.382029 -1.280508 45 6 0 1.875613 -2.806147 -2.281774 46 6 0 0.895989 -1.653386 -2.528800 47 1 0 2.628551 -0.642468 -3.293341 48 1 0 3.122739 -3.184054 -0.537258 49 1 0 2.385739 -3.030611 -3.227163 50 1 0 0.294966 -1.810499 -3.423353 51 1 0 1.840478 -1.309376 0.205189 52 8 0 2.225011 -0.017011 -1.356276 53 8 0 3.789205 -0.635379 0.167878 54 8 0 4.177975 -2.191390 -2.038179 55 1 0 4.840519 -1.829918 -1.422777 56 8 0 1.111230 -3.930426 -1.844196 57 1 0 1.640110 -4.732855 -1.979080 58 6 0 1.062408 0.779300 -3.346510 59 8 0 1.166797 2.013588 -2.749818 60 8 0 0.422450 0.617020 -4.350712 61 6 0 2.485937 2.613196 -2.729252 62 1 0 2.743430 2.951022 -3.737412 63 1 0 2.415742 3.473965 -2.062888 64 1 0 3.234791 1.912772 -2.353074 65 6 0 5.053059 0.256935 1.966548 66 6 0 4.276244 2.493678 1.551546 67 6 0 2.885233 1.966090 1.177184 68 6 0 2.617014 0.668646 1.954926 69 6 0 3.699805 -0.357652 1.572651 70 1 0 5.060411 0.389293 3.059305 71 1 0 2.885662 1.735443 0.112214 72 1 0 2.731053 0.862428 3.029822 73 1 0 3.545863 -1.290755 2.127173 74 1 0 4.567394 3.331548 0.908401 75 8 0 5.271038 1.517069 1.329415 76 8 0 4.182380 2.902281 2.902385 77 1 0 4.992873 3.381839 3.139165 78 8 0 1.864096 2.942066 1.369900 79 1 0 2.007417 3.339294 2.247267 80 8 0 1.312878 0.156843 1.704598 81 1 0 0.665821 0.579156 2.302072 82 6 0 6.211656 -0.685949 1.628165 83 8 0 7.366618 -0.031463 1.493742 84 8 0 6.079070 -1.889201 1.556920 85 6 0 8.522203 -0.856184 1.232691 86 1 0 8.393958 -1.401744 0.294791 87 1 0 9.360352 -0.163824 1.164360 88 1 0 8.671462 -1.569278 2.046777 89 6 0 -2.360714 3.799844 -2.638270 90 1 0 -1.593395 4.316204 -2.061160 91 1 0 -2.267185 4.035728 -3.699417 92 1 0 -3.358322 4.076367 -2.289688 93 19 0 -0.264359 1.567444 -0.249718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0781474 0.0383435 0.0342552 Leave Link 202 at Thu Oct 23 11:31:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9429.8987669758 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:31:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 791 798 799 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:31:51 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:31:52 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.001728 -0.000208 0.000393 Rot= 1.000000 0.000210 0.000127 0.000158 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84079508405 Leave Link 401 at Thu Oct 23 11:32:12 2014, MaxMem= 1048576000 cpu: 159.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07026274836 DIIS: error= 3.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07026274836 IErMin= 1 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 6.29D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=4.03D-03 OVMax= 5.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.96D-05 CP: 1.00D+00 E= -3496.07146053263 Delta-E= -0.001197784266 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07146053263 IErMin= 2 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 6.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.105D+01 Coeff: -0.473D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.32D-03 DE=-1.20D-03 OVMax= 1.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.05D+00 E= -3496.07145760602 Delta-E= 0.000002926603 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07146053263 IErMin= 2 ErrMin= 6.70D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: -0.487D-01 0.633D+00 0.416D+00 Coeff-En: 0.000D+00 0.539D+00 0.461D+00 Coeff: -0.242D-01 0.586D+00 0.438D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=1.06D-03 DE= 2.93D-06 OVMax= 8.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.08D+00 4.28D-01 E= -3496.07148186234 Delta-E= -0.000024256318 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07148186234 IErMin= 4 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.161D+00 0.234D+00 0.620D+00 Coeff: -0.154D-01 0.161D+00 0.234D+00 0.620D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.85D-04 DE=-2.43D-05 OVMax= 2.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.08D+00 5.12D-01 7.53D-01 E= -3496.07148322403 Delta-E= -0.000001361692 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07148322403 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-02 0.546D-01 0.123D+00 0.417D+00 0.412D+00 Coeff: -0.607D-02 0.546D-01 0.123D+00 0.417D+00 0.412D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=8.66D-05 DE=-1.36D-06 OVMax= 1.10D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 1.00D+00 1.08D+00 5.20D-01 8.27D-01 5.64D-01 E= -3496.07148351083 Delta-E= -0.000000286795 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07148351083 IErMin= 6 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03-0.458D-02 0.189D-01 0.921D-01 0.195D+00 0.699D+00 Coeff: -0.147D-03-0.458D-02 0.189D-01 0.921D-01 0.195D+00 0.699D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.92D-05 DE=-2.87D-07 OVMax= 3.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.09D+00 5.25D-01 8.44D-01 6.25D-01 CP: 7.95D-01 E= -3496.07148352223 Delta-E= -0.000000011403 Rises=F Damp=F DIIS: error= 8.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07148352223 IErMin= 7 ErrMin= 8.61D-07 ErrMax= 8.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.897D-02-0.215D-02 0.816D-02 0.672D-01 0.396D+00 Coeff-Com: 0.539D+00 Coeff: 0.564D-03-0.897D-02-0.215D-02 0.816D-02 0.672D-01 0.396D+00 Coeff: 0.539D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=5.17D-06 DE=-1.14D-08 OVMax= 1.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 1.09D+00 5.25D-01 8.48D-01 6.41D-01 CP: 8.60D-01 6.66D-01 E= -3496.07148352523 Delta-E= -0.000000002994 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07148352523 IErMin= 8 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.464D-02-0.309D-02-0.529D-02 0.172D-01 0.151D+00 Coeff-Com: 0.312D+00 0.533D+00 Coeff: 0.335D-03-0.464D-02-0.309D-02-0.529D-02 0.172D-01 0.151D+00 Coeff: 0.312D+00 0.533D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.84D-06 DE=-2.99D-09 OVMax= 4.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.09D+00 5.25D-01 8.49D-01 6.44D-01 CP: 8.76D-01 7.33D-01 7.43D-01 E= -3496.07148352561 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07148352561 IErMin= 9 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-11 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-04-0.881D-03-0.131D-02-0.497D-02-0.378D-02 0.915D-02 Coeff-Com: 0.817D-01 0.349D+00 0.571D+00 Coeff: 0.834D-04-0.881D-03-0.131D-02-0.497D-02-0.378D-02 0.915D-02 Coeff: 0.817D-01 0.349D+00 0.571D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.19D-06 DE=-3.82D-10 OVMax= 2.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.19D-09 CP: 1.00D+00 1.09D+00 5.25D-01 8.49D-01 6.45D-01 CP: 8.80D-01 7.56D-01 8.42D-01 7.00D-01 E= -3496.07148352535 Delta-E= 0.000000000258 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.07148352561 IErMin=10 ErrMin= 4.11D-08 ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 8.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04 0.223D-04-0.374D-03-0.213D-02-0.380D-02-0.104D-01 Coeff-Com: 0.114D-01 0.128D+00 0.296D+00 0.581D+00 Coeff: 0.102D-04 0.223D-04-0.374D-03-0.213D-02-0.380D-02-0.104D-01 Coeff: 0.114D-01 0.128D+00 0.296D+00 0.581D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=3.01D-07 DE= 2.58D-10 OVMax= 6.06D-07 SCF Done: E(RB3LYP) = -3496.07148353 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470012041314D+03 PE=-2.703175485419D+04 EE= 1.063577256238D+04 Leave Link 502 at Thu Oct 23 11:37:13 2014, MaxMem= 1048576000 cpu: 2399.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:37:14 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:37:14 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:38:50 2014, MaxMem= 1048576000 cpu: 765.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.50416159D-01-2.08888659D-02 1.78477892D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097049 0.000154829 0.000352504 2 6 0.001216850 -0.000968693 -0.000563589 3 6 0.000247589 -0.000385901 -0.000402270 4 6 -0.000096951 -0.000216176 0.000117109 5 6 -0.000206997 0.000015892 0.000011091 6 1 0.000019568 0.000079233 0.000028109 7 1 0.000029307 0.000075374 -0.000018564 8 1 0.000030365 -0.000007480 0.000029731 9 1 -0.000236771 -0.000136616 0.000021939 10 8 -0.000116975 0.000382194 0.000106710 11 8 -0.001843434 0.002604519 -0.000650692 12 8 0.000224556 0.000193942 -0.000302914 13 1 -0.000210781 -0.000196394 0.000395505 14 8 0.000046230 0.000213847 -0.000114829 15 1 0.000077755 0.000005052 0.000116317 16 6 -0.000260907 -0.000505049 0.000077900 17 8 -0.000226709 0.000352080 -0.000014656 18 8 -0.000322775 -0.000163000 0.000211077 19 6 0.000097982 -0.000155570 0.000041175 20 1 0.000003995 0.000075436 0.000011319 21 1 -0.000028921 0.000052050 -0.000020146 22 1 0.000027874 -0.000020867 -0.000045451 23 6 -0.000204828 -0.000233067 -0.000242562 24 6 0.000294858 0.000101318 -0.000314577 25 6 -0.000208076 0.000444649 0.000223263 26 6 -0.000403408 -0.000139815 0.000182952 27 6 0.000919607 -0.001324033 0.000649535 28 1 0.000105063 0.000054152 0.000057479 29 1 -0.000066979 -0.000087075 0.000018707 30 1 -0.000045905 -0.000041611 -0.000032969 31 1 -0.000064853 0.000039332 0.000032171 32 1 0.000101958 0.000066275 -0.000035464 33 8 0.000074269 -0.000249801 0.000602441 34 8 -0.000138392 -0.000998674 0.000318741 35 8 -0.000074386 -0.000190780 -0.000066846 36 1 -0.000052614 -0.000096892 -0.000114569 37 8 0.000031751 -0.000106704 -0.000200828 38 1 0.000098632 0.000079641 0.000162939 39 6 0.000112545 0.000191742 0.000430874 40 8 0.000022043 -0.000072715 -0.000266233 41 8 0.000091319 0.000216967 -0.000035703 42 6 0.000213383 -0.000320168 0.000013122 43 6 -0.000186014 0.000190248 -0.000069722 44 6 0.000158623 -0.000054210 -0.000105759 45 6 0.000026271 -0.000024397 0.000185823 46 6 0.000201447 0.000871642 -0.000345065 47 1 0.000060966 0.000005471 -0.000014808 48 1 0.000008457 -0.000040117 0.000011178 49 1 -0.000086814 0.000028766 -0.000137452 50 1 -0.000032717 -0.000044545 -0.000009772 51 1 0.000000918 0.000063169 0.000039763 52 8 0.000275239 0.000114636 0.000076915 53 8 -0.000259395 -0.000165136 -0.000249063 54 8 0.000041568 -0.000140604 -0.000042570 55 1 -0.000086148 0.000042052 -0.000000674 56 8 0.000089532 0.000233218 -0.000139197 57 1 -0.000029267 0.000027280 0.000157714 58 6 -0.000106035 -0.000091630 0.000713173 59 8 0.000507840 -0.000074264 -0.000578048 60 8 -0.000097704 0.000313986 -0.000115378 61 6 -0.000215336 -0.000009799 -0.000184333 62 1 0.000103797 -0.000014296 0.000019220 63 1 0.000005913 0.000051169 0.000004431 64 1 -0.000003479 -0.000071835 0.000098237 65 6 -0.000002877 0.000106437 -0.000193839 66 6 -0.000062932 -0.000050938 -0.000096149 67 6 0.000177964 -0.000075247 0.000096418 68 6 -0.000232535 -0.000307332 -0.000285329 69 6 0.000073599 0.000409101 0.000246625 70 1 -0.000033126 -0.000079666 0.000060317 71 1 -0.000040079 0.000063868 -0.000126108 72 1 -0.000010224 0.000036672 0.000065654 73 1 0.000086967 -0.000030501 0.000035171 74 1 0.000031742 0.000006599 -0.000006894 75 8 -0.000054676 -0.000087408 0.000123233 76 8 0.000107574 0.000078097 0.000090791 77 1 -0.000041946 -0.000012970 -0.000006609 78 8 0.000209245 0.000202991 0.000034995 79 1 0.000058542 -0.000047918 -0.000065254 80 8 0.000465318 0.000025101 -0.000131101 81 1 -0.000102015 0.000011973 -0.000167328 82 6 0.000126241 0.000235155 0.000032146 83 8 -0.000093669 -0.000068182 -0.000018943 84 8 -0.000023048 -0.000068069 0.000056095 85 6 0.000135325 -0.000113325 -0.000061115 86 1 -0.000009830 -0.000000703 0.000010801 87 1 -0.000022879 0.000017808 0.000010998 88 1 -0.000014708 0.000013635 0.000006037 89 6 -0.000186138 -0.000002750 0.000052352 90 1 -0.000008540 -0.000025914 0.000022910 91 1 0.000035918 0.000018135 -0.000059506 92 1 -0.000011842 -0.000008421 -0.000071772 93 19 -0.000308914 -0.000238472 0.000260946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604519 RMS 0.000304990 Leave Link 716 at Thu Oct 23 11:38:50 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004608344 RMS 0.000480287 Search for a local minimum. Step number 57 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48029D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 DE= -4.31D-05 DEPred=-4.73D-05 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.3675D+00 3.2567D-01 Trust test= 9.09D-01 RLast= 1.09D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 ITU= 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 ITU= 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00151 0.00206 0.00280 0.00335 0.00349 Eigenvalues --- 0.00364 0.00374 0.00477 0.00560 0.00583 Eigenvalues --- 0.00756 0.00872 0.00984 0.01083 0.01151 Eigenvalues --- 0.01290 0.01332 0.01385 0.01484 0.01500 Eigenvalues --- 0.01523 0.01529 0.01550 0.01563 0.01576 Eigenvalues --- 0.01622 0.01666 0.01710 0.01786 0.01810 Eigenvalues --- 0.01921 0.02022 0.02022 0.02197 0.02231 Eigenvalues --- 0.02372 0.02710 0.02787 0.02809 0.03048 Eigenvalues --- 0.03103 0.03382 0.03479 0.03545 0.03714 Eigenvalues --- 0.03731 0.03851 0.03985 0.04057 0.04346 Eigenvalues --- 0.04412 0.04439 0.04492 0.04565 0.04740 Eigenvalues --- 0.04811 0.04846 0.04914 0.05010 0.05045 Eigenvalues --- 0.05120 0.05266 0.05299 0.05352 0.05467 Eigenvalues --- 0.05545 0.05669 0.05756 0.05770 0.05864 Eigenvalues --- 0.05958 0.06115 0.06209 0.06316 0.06353 Eigenvalues --- 0.06499 0.06548 0.06626 0.06682 0.06758 Eigenvalues --- 0.06906 0.07109 0.07196 0.07303 0.07380 Eigenvalues --- 0.07451 0.07512 0.07628 0.07729 0.07852 Eigenvalues --- 0.08257 0.08281 0.08610 0.08923 0.09107 Eigenvalues --- 0.09258 0.09540 0.10104 0.10189 0.10249 Eigenvalues --- 0.10302 0.10338 0.10364 0.10454 0.10758 Eigenvalues --- 0.10778 0.10819 0.10873 0.11488 0.12041 Eigenvalues --- 0.12167 0.12423 0.13463 0.14230 0.14552 Eigenvalues --- 0.15043 0.15365 0.15468 0.15608 0.15779 Eigenvalues --- 0.15859 0.15874 0.15925 0.15968 0.15977 Eigenvalues --- 0.15995 0.15999 0.16005 0.16015 0.16017 Eigenvalues --- 0.16023 0.16033 0.16052 0.16100 0.16119 Eigenvalues --- 0.16192 0.16274 0.16355 0.16644 0.16875 Eigenvalues --- 0.17049 0.17555 0.17961 0.18240 0.18567 Eigenvalues --- 0.19075 0.19450 0.19676 0.19698 0.19844 Eigenvalues --- 0.20680 0.21083 0.21292 0.21833 0.22497 Eigenvalues --- 0.23156 0.23311 0.23704 0.23872 0.24187 Eigenvalues --- 0.24256 0.24565 0.24759 0.24891 0.24936 Eigenvalues --- 0.24999 0.25071 0.25130 0.25528 0.25683 Eigenvalues --- 0.25998 0.26174 0.26285 0.26510 0.26525 Eigenvalues --- 0.26732 0.27000 0.27267 0.27558 0.28229 Eigenvalues --- 0.28522 0.28787 0.29407 0.29544 0.30406 Eigenvalues --- 0.30941 0.31235 0.31356 0.31462 0.31475 Eigenvalues --- 0.31510 0.31557 0.31588 0.31623 0.31713 Eigenvalues --- 0.31718 0.31805 0.31868 0.31901 0.31984 Eigenvalues --- 0.32009 0.32085 0.32131 0.32206 0.32710 Eigenvalues --- 0.33146 0.33330 0.33525 0.33633 0.33987 Eigenvalues --- 0.34071 0.34152 0.34197 0.34198 0.34222 Eigenvalues --- 0.34239 0.34374 0.34384 0.34461 0.36253 Eigenvalues --- 0.36542 0.38149 0.38470 0.39276 0.39563 Eigenvalues --- 0.40250 0.40841 0.41154 0.41386 0.42283 Eigenvalues --- 0.42695 0.42903 0.43270 0.43467 0.43609 Eigenvalues --- 0.43796 0.44021 0.44346 0.44402 0.44626 Eigenvalues --- 0.45075 0.45586 0.45607 0.45649 0.45846 Eigenvalues --- 0.46004 0.46698 0.47542 0.49115 0.51114 Eigenvalues --- 0.52192 0.52868 0.54309 0.55197 0.55740 Eigenvalues --- 0.56918 0.57029 0.57632 0.57717 0.57880 Eigenvalues --- 0.57994 0.58095 0.58267 0.65920 0.77111 Eigenvalues --- 0.95248 0.97401 0.98281 1.01275 1.02040 Eigenvalues --- 1.60137 1.74230 7.29381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-5.72715185D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.59D-04 SmlDif= 1.00D-05 RMS Error= 0.4328210534D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.93622 0.26565 -0.10860 -0.15366 0.06038 Iteration 1 RMS(Cart)= 0.01313848 RMS(Int)= 0.00014156 Iteration 2 RMS(Cart)= 0.00019278 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000377 ITry= 1 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53326 -0.00027 -0.00007 0.00000 -0.00007 2.53319 R2 2.57480 0.00090 0.00009 0.00196 0.00205 2.57685 R3 2.83350 -0.00060 -0.00022 -0.00088 -0.00110 2.83240 R4 2.89517 -0.00008 0.00053 0.00016 0.00069 2.89587 R5 2.06015 0.00016 -0.00017 0.00018 0.00001 2.06016 R6 2.74374 0.00042 -0.00001 -0.00108 -0.00108 2.74265 R7 2.63997 0.00044 0.00055 0.00090 0.00145 2.64141 R8 2.90075 -0.00005 -0.00031 -0.00015 -0.00047 2.90028 R9 2.08278 -0.00006 0.00007 -0.00045 -0.00037 2.08241 R10 2.66763 -0.00001 0.00010 0.00039 0.00049 2.66812 R11 2.83880 -0.00069 -0.00011 0.00002 -0.00009 2.83871 R12 2.07521 0.00002 -0.00001 0.00000 0.00000 2.07520 R13 2.70066 -0.00024 0.00033 0.00012 0.00045 2.70111 R14 2.04539 0.00003 0.00007 0.00017 0.00025 2.04563 R15 2.71884 0.00030 -0.00016 0.00075 0.00059 2.71943 R16 1.83804 -0.00047 0.00026 -0.00063 -0.00037 1.83767 R17 1.83614 -0.00010 -0.00002 -0.00013 -0.00015 1.83600 R18 2.51443 -0.00014 0.00034 0.00017 0.00051 2.51494 R19 2.31726 -0.00041 -0.00016 0.00007 -0.00009 2.31717 R20 2.73228 -0.00001 -0.00030 -0.00104 -0.00134 2.73094 R21 2.06394 0.00003 0.00002 0.00031 0.00033 2.06427 R22 2.06117 0.00000 -0.00004 -0.00005 -0.00009 2.06109 R23 2.06052 0.00001 0.00010 0.00017 0.00027 2.06079 R24 2.90451 0.00061 0.00016 -0.00055 -0.00039 2.90412 R25 2.07563 -0.00006 0.00018 0.00028 0.00046 2.07609 R26 2.68060 0.00063 -0.00056 0.00006 -0.00049 2.68011 R27 2.88929 0.00029 -0.00028 0.00058 0.00030 2.88960 R28 2.92528 0.00036 -0.00078 -0.00093 -0.00171 2.92357 R29 2.06681 -0.00005 0.00013 0.00050 0.00063 2.06744 R30 2.70301 -0.00033 0.00111 0.00086 0.00197 2.70499 R31 2.64020 0.00083 -0.00067 -0.00158 -0.00225 2.63795 R32 2.93255 0.00010 0.00030 0.00071 0.00100 2.93355 R33 2.07913 0.00007 -0.00022 -0.00008 -0.00029 2.07884 R34 2.67200 0.00024 0.00028 0.00123 0.00151 2.67350 R35 2.89773 0.00001 0.00047 0.00021 0.00068 2.89842 R36 2.07770 0.00004 -0.00016 0.00030 0.00014 2.07784 R37 2.68427 -0.00010 0.00014 -0.00066 -0.00053 2.68375 R38 2.06749 0.00004 -0.00003 0.00005 0.00002 2.06751 R39 2.71823 0.00108 0.00031 0.00179 0.00209 2.72032 R40 1.85373 -0.00005 -0.00014 -0.00030 -0.00043 1.85330 R41 1.83472 -0.00012 0.00003 0.00012 0.00015 1.83486 R42 2.54831 -0.00032 0.00015 -0.00080 -0.00066 2.54765 R43 2.28287 0.00002 0.00007 0.00011 0.00018 2.28305 R44 2.73711 0.00002 -0.00040 -0.00041 -0.00082 2.73629 R45 2.91628 0.00043 -0.00038 -0.00065 -0.00104 2.91524 R46 2.08114 0.00005 -0.00001 0.00049 0.00048 2.08162 R47 2.68718 -0.00002 -0.00007 -0.00041 -0.00048 2.68670 R48 2.89467 -0.00014 -0.00022 0.00025 0.00003 2.89471 R49 2.90907 0.00002 -0.00014 0.00003 -0.00011 2.90896 R50 2.05366 0.00001 0.00008 0.00007 0.00015 2.05381 R51 2.73456 -0.00038 0.00046 -0.00024 0.00022 2.73478 R52 2.65569 0.00017 0.00041 0.00054 0.00094 2.65663 R53 2.94891 -0.00016 0.00019 -0.00002 0.00017 2.94908 R54 2.08043 0.00004 0.00004 0.00020 0.00023 2.08066 R55 2.67925 -0.00002 0.00003 0.00016 0.00020 2.67945 R56 2.89661 -0.00012 -0.00007 -0.00090 -0.00097 2.89565 R57 2.07386 0.00007 0.00000 0.00023 0.00023 2.07409 R58 2.69891 -0.00024 0.00015 -0.00024 -0.00009 2.69882 R59 2.05810 0.00003 -0.00015 -0.00007 -0.00022 2.05788 R60 2.71129 -0.00027 0.00055 0.00237 0.00293 2.71421 R61 1.84027 -0.00004 -0.00004 -0.00008 -0.00012 1.84016 R62 1.83391 -0.00006 0.00003 0.00001 0.00004 1.83395 R63 2.59822 -0.00034 0.00010 -0.00044 -0.00035 2.59788 R64 2.27106 0.00011 0.00001 -0.00001 0.00000 2.27105 R65 6.53845 0.00030 0.00340 0.01341 0.01681 6.55527 R66 2.73853 -0.00012 -0.00017 -0.00025 -0.00042 2.73810 R67 2.06734 0.00000 0.00003 0.00001 0.00004 2.06738 R68 2.06135 0.00005 -0.00006 0.00003 -0.00003 2.06133 R69 2.06395 0.00008 0.00015 -0.00013 0.00002 2.06397 R70 2.90562 0.00005 0.00032 0.00001 0.00033 2.90594 R71 2.08015 0.00005 0.00007 0.00029 0.00037 2.08052 R72 2.69999 -0.00024 -0.00036 -0.00118 -0.00154 2.69845 R73 2.89436 0.00005 -0.00003 -0.00024 -0.00026 2.89409 R74 2.89900 -0.00003 0.00009 0.00026 0.00035 2.89934 R75 2.07046 0.00002 0.00002 0.00000 0.00001 2.07048 R76 2.66761 -0.00023 -0.00028 -0.00054 -0.00083 2.66678 R77 2.67283 0.00010 0.00018 0.00061 0.00079 2.67362 R78 2.90317 0.00034 0.00005 0.00051 0.00056 2.90372 R79 2.05916 0.00011 -0.00001 -0.00005 -0.00006 2.05910 R80 2.69403 -0.00009 -0.00021 0.00034 0.00013 2.69416 R81 2.91034 -0.00035 -0.00040 -0.00064 -0.00104 2.90930 R82 2.07522 0.00007 -0.00004 -0.00001 -0.00005 2.07517 R83 2.68938 -0.00029 0.00029 0.00017 0.00045 2.68983 R84 2.07171 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-0.00005 -0.00186 0.00377 0.00191 -1.89390 D161 0.22725 0.00004 -0.00262 0.00468 0.00206 0.22931 D162 -1.84474 -0.00026 -0.00211 0.00434 0.00223 -1.84251 D163 0.20062 -0.00014 -0.00217 0.00386 0.00169 0.20230 D164 2.32367 -0.00005 -0.00293 0.00476 0.00184 2.32551 D165 0.88061 -0.00007 -0.00224 -0.01143 -0.01366 0.86695 D166 3.03122 0.00003 -0.00206 -0.01189 -0.01395 3.01727 D167 -1.18530 -0.00008 -0.00214 -0.01196 -0.01410 -1.19940 D168 -1.29955 -0.00159 0.00268 -0.00370 -0.00102 -1.30057 D169 0.72463 -0.00001 0.00190 -0.00355 -0.00166 0.72297 D170 2.84511 -0.00031 0.00170 -0.00245 -0.00074 2.84437 D171 2.96221 -0.00129 0.00303 -0.00366 -0.00063 2.96158 D172 -1.29680 0.00029 0.00225 -0.00352 -0.00126 -1.29806 D173 0.82368 0.00000 0.00206 -0.00241 -0.00035 0.82333 D174 0.87813 -0.00125 0.00338 -0.00356 -0.00018 0.87795 D175 2.90231 0.00032 0.00260 -0.00341 -0.00081 2.90150 D176 -1.26039 0.00003 0.00241 -0.00231 0.00010 -1.26029 D177 -1.33376 0.00023 0.00238 0.01162 0.01400 -1.31977 D178 2.80061 0.00001 0.00191 0.01167 0.01358 2.81420 D179 0.74363 0.00000 0.00177 0.01242 0.01419 0.75783 D180 -3.04867 -0.00090 0.00025 0.00851 0.00877 -3.03991 D181 -0.99975 -0.00092 -0.00021 0.00958 0.00937 -0.99039 D182 1.17235 -0.00084 -0.00028 0.01070 0.01042 1.18276 D183 1.16654 -0.00024 -0.00270 -0.00296 -0.00568 1.16086 D184 -2.00174 0.00009 -0.00153 0.00182 0.00028 -2.00147 D185 2.30296 -0.00011 -0.00144 0.00416 0.00276 2.30572 D186 1.26818 -0.00011 -0.00078 0.00281 0.00203 1.27021 D187 -2.95631 -0.00004 -0.00043 0.00287 0.00244 -2.95387 D188 -0.87123 -0.00013 -0.00048 0.00248 0.00200 -0.86923 D189 -3.04242 -0.00029 -0.00118 0.00595 0.00477 -3.03766 D190 1.10276 0.00028 -0.00051 0.00401 0.00350 1.10626 D191 -0.97671 -0.00009 -0.00091 0.00286 0.00194 -0.97476 D192 1.13448 -0.00040 -0.00092 0.00471 0.00379 1.13827 D193 -1.00352 0.00017 -0.00025 0.00277 0.00253 -1.00100 D194 -3.08299 -0.00020 -0.00065 0.00162 0.00097 -3.08202 D195 -1.00316 -0.00034 -0.00186 0.00221 0.00035 -1.00281 D196 -3.14116 0.00023 -0.00118 0.00027 -0.00092 3.14111 D197 1.06256 -0.00014 -0.00159 -0.00089 -0.00247 1.06009 D198 0.98224 -0.00011 -0.00125 -0.00167 -0.00293 0.97932 D199 -1.10715 -0.00013 -0.00106 -0.00147 -0.00253 -1.10967 D200 3.14047 -0.00011 -0.00080 -0.00242 -0.00322 3.13725 D201 2.74260 0.00000 -0.00836 -0.02270 -0.03107 2.71153 D202 -0.45341 0.00001 -0.00785 -0.02317 -0.03102 -0.48443 D203 -1.48860 -0.00008 -0.00885 -0.02646 -0.03531 -1.52390 D204 1.59858 -0.00008 -0.00834 -0.02693 -0.03526 1.56332 D205 0.57837 -0.00003 -0.00900 -0.02414 -0.03314 0.54523 D206 -2.61764 -0.00003 -0.00849 -0.02460 -0.03309 -2.65073 D207 2.99174 -0.00002 0.00048 -0.00168 -0.00120 2.99054 D208 0.93821 -0.00007 0.00063 -0.00279 -0.00216 0.93606 D209 -1.09981 0.00007 0.00027 -0.00249 -0.00222 -1.10203 D210 0.96816 0.00007 0.00001 -0.00196 -0.00195 0.96621 D211 -1.08536 0.00002 0.00016 -0.00307 -0.00291 -1.08828 D212 -3.12339 0.00016 -0.00019 -0.00278 -0.00298 -3.12636 D213 -1.18827 0.00001 0.00043 -0.00241 -0.00198 -1.19025 D214 3.04139 -0.00004 0.00058 -0.00352 -0.00294 3.03845 D215 1.00337 0.00009 0.00023 -0.00323 -0.00300 1.00036 D216 -0.94866 -0.00003 0.00123 0.00111 0.00234 -0.94632 D217 -3.04296 0.00003 0.00081 0.00075 0.00155 -3.04141 D218 1.13028 0.00007 0.00069 0.00154 0.00223 1.13251 D219 -2.97526 -0.00004 0.00031 0.00125 0.00156 -2.97371 D220 -0.86973 0.00003 0.00025 0.00103 0.00129 -0.86845 D221 1.17502 0.00003 0.00034 0.00057 0.00091 1.17593 D222 -1.04573 -0.00005 -0.00125 0.00222 0.00097 -1.04476 D223 0.97601 -0.00007 -0.00133 0.00145 0.00013 0.97613 D224 3.09154 0.00010 -0.00082 -0.00011 -0.00093 3.09061 D225 1.00437 0.00000 -0.00132 0.00334 0.00202 1.00639 D226 3.02610 -0.00003 -0.00140 0.00258 0.00118 3.02728 D227 -1.14154 0.00015 -0.00089 0.00101 0.00012 -1.14142 D228 3.04810 0.00012 -0.00085 0.00300 0.00215 3.05026 D229 -1.21335 0.00010 -0.00093 0.00224 0.00131 -1.21204 D230 0.90219 0.00027 -0.00042 0.00067 0.00025 0.90244 D231 -0.81417 -0.00003 0.00077 0.00188 0.00265 -0.81151 D232 1.34238 -0.00002 0.00024 0.00133 0.00156 1.34395 D233 -2.87311 0.00010 0.00052 0.00157 0.00209 -2.87102 D234 -0.98986 -0.00031 0.00139 -0.00281 -0.00142 -0.99128 D235 1.04984 -0.00018 0.00136 -0.00267 -0.00131 1.04853 D236 3.12329 -0.00024 0.00171 -0.00244 -0.00073 3.12256 D237 -3.03930 -0.00014 0.00144 -0.00198 -0.00054 -3.03984 D238 -0.99961 0.00000 0.00141 -0.00184 -0.00043 -1.00004 D239 1.07385 -0.00006 0.00176 -0.00161 0.00015 1.07400 D240 1.16495 -0.00028 0.00104 -0.00087 0.00017 1.16512 D241 -3.07853 -0.00015 0.00101 -0.00073 0.00027 -3.07826 D242 -1.00508 -0.00021 0.00136 -0.00051 0.00085 -1.00422 D243 -1.49181 0.00003 -0.00343 -0.00222 -0.00566 -1.49747 D244 2.67373 0.00016 -0.00274 -0.00506 -0.00780 2.66593 D245 0.62225 0.00004 -0.00303 -0.00389 -0.00691 0.61533 D246 3.09537 0.00000 -0.00020 -0.00264 -0.00284 3.09253 D247 0.00973 0.00000 -0.00070 -0.00201 -0.00271 0.00702 D248 1.06599 0.00000 -0.00037 -0.00106 -0.00143 1.06455 D249 -3.13165 0.00000 -0.00033 -0.00083 -0.00116 -3.13281 D250 -1.04218 -0.00001 -0.00035 -0.00096 -0.00131 -1.04349 Item Value Threshold Converged? Maximum Force 0.004608 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.130417 0.001800 NO RMS Displacement 0.013136 0.001200 NO Predicted change in Energy=-4.733631D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:38:50 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.329726 -0.025903 2.294894 2 6 0 -4.322606 -0.507569 0.138383 3 6 0 -5.582942 0.171651 0.684778 4 6 0 -5.794380 -0.195844 2.159815 5 6 0 -4.513272 -0.020106 2.924292 6 1 0 -6.432689 -0.206369 0.093719 7 1 0 -6.555013 0.483310 2.567393 8 1 0 -4.564786 0.129139 3.995217 9 1 0 -4.442424 -1.590319 0.095817 10 8 0 -3.161160 -0.201808 0.953225 11 8 0 -4.011690 0.058320 -1.101325 12 8 0 -5.476139 1.577156 0.603340 13 1 0 -5.184066 1.780567 -0.301638 14 8 0 -6.187265 -1.562992 2.299945 15 1 0 -7.128594 -1.632352 2.069658 16 6 0 -2.014407 0.318269 2.925767 17 8 0 -1.700028 -0.088069 4.153452 18 8 0 -1.200669 1.003519 2.315998 19 6 0 -2.389022 -1.127038 4.884402 20 1 0 -3.086169 -0.671594 5.591378 21 1 0 -2.918001 -1.806604 4.215106 22 1 0 -1.610735 -1.658365 5.433223 23 6 0 -2.607026 0.083724 -2.988399 24 6 0 -1.287528 -1.304174 -1.436119 25 6 0 -2.122818 -2.527682 -1.881987 26 6 0 -3.537528 -2.125847 -2.378945 27 6 0 -3.819380 -0.618355 -2.356722 28 1 0 -2.455397 -0.307750 -4.003642 29 1 0 -2.242759 -3.136311 -0.973500 30 1 0 -3.540921 -2.379279 -3.448881 31 1 0 -4.704769 -0.426985 -2.970296 32 1 0 -1.585250 -1.079745 -0.407565 33 8 0 -1.435866 -0.110800 -2.212526 34 8 0 0.083226 -1.551399 -1.343517 35 8 0 -1.517618 -3.289609 -2.908991 36 1 0 -0.705191 -3.699125 -2.542827 37 8 0 -4.594414 -2.799784 -1.711335 38 1 0 -4.572159 -3.733969 -1.975121 39 6 0 -2.910497 1.573391 -3.152633 40 8 0 -2.126358 2.387833 -2.418231 41 8 0 -3.793910 1.955290 -3.882932 42 6 0 1.775315 -0.386443 -2.644701 43 6 0 2.646959 -1.108297 -0.492161 44 6 0 2.996391 -2.384641 -1.278586 45 6 0 1.875877 -2.805217 -2.280085 46 6 0 0.899002 -1.650451 -2.525445 47 1 0 2.633775 -0.641086 -3.286266 48 1 0 3.124628 -3.188888 -0.537624 49 1 0 2.385387 -3.029148 -3.226071 50 1 0 0.297815 -1.804567 -3.420266 51 1 0 1.844323 -1.314027 0.211154 52 8 0 2.228849 -0.019012 -1.348304 53 8 0 3.794423 -0.642613 0.173284 54 8 0 4.178642 -2.192977 -2.037529 55 1 0 4.838493 -1.821584 -1.425247 56 8 0 1.108971 -3.928567 -1.844691 57 1 0 1.641105 -4.730534 -1.969282 58 6 0 1.070607 0.782967 -3.339190 59 8 0 1.187359 2.018227 -2.747239 60 8 0 0.428254 0.622084 -4.342084 61 6 0 2.511957 2.605253 -2.730725 62 1 0 2.770824 2.938957 -3.739927 63 1 0 2.451736 3.467640 -2.065502 64 1 0 3.255361 1.898812 -2.354959 65 6 0 5.053498 0.264273 1.969050 66 6 0 4.269826 2.496894 1.545054 67 6 0 2.880372 1.963843 1.171897 68 6 0 2.616187 0.667924 1.954132 69 6 0 3.702090 -0.356437 1.577754 70 1 0 5.060015 0.398279 3.061808 71 1 0 2.880780 1.730424 0.107563 72 1 0 2.729484 0.866638 3.028178 73 1 0 3.551715 -1.287713 2.135755 74 1 0 4.559442 3.332784 0.898635 75 8 0 5.267837 1.522776 1.329287 76 8 0 4.172850 2.912003 2.894125 77 1 0 4.981032 3.396099 3.129377 78 8 0 1.856562 2.937507 1.362624 79 1 0 2.000873 3.338488 2.238134 80 8 0 1.313176 0.151320 1.706458 81 1 0 0.666520 0.570131 2.306633 82 6 0 6.211970 -0.680270 1.635529 83 8 0 7.361192 -0.026512 1.458583 84 8 0 6.081880 -1.885520 1.603131 85 6 0 8.515003 -0.855249 1.202801 86 1 0 8.371220 -1.432516 0.286382 87 1 0 9.348616 -0.162379 1.095346 88 1 0 8.682980 -1.540187 2.037175 89 6 0 -2.360126 3.800011 -2.636788 90 1 0 -1.601810 4.316870 -2.048321 91 1 0 -2.251955 4.038194 -3.696140 92 1 0 -3.363173 4.073906 -2.302060 93 19 0 -0.268268 1.564058 -0.235875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0781384 0.0383442 0.0342508 Leave Link 202 at Thu Oct 23 11:38:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9429.0558062056 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:38:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 792 798 804 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:38:53 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:38:54 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000255 0.000808 0.002854 Rot= 1.000000 -0.000088 0.000123 -0.000041 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84082303545 Leave Link 401 at Thu Oct 23 11:39:14 2014, MaxMem= 1048576000 cpu: 159.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06935705083 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06935705083 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 GapD= 0.912 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.47D-05 MaxDP=9.93D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.47D-05 CP: 1.00D+00 E= -3496.07149641676 Delta-E= -0.002139365935 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07149641676 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.699D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.698D-01 0.107D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.06D-03 DE=-2.14D-03 OVMax= 1.50D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.63D-06 CP: 1.00D+00 1.08D+00 E= -3496.07151412958 Delta-E= -0.000017712815 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07151412958 IErMin= 3 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.440D-01 0.551D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.439D-01 0.550D+00 0.494D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=7.26D-04 DE=-1.77D-05 OVMax= 1.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 1.09D+00 4.87D-01 E= -3496.07152495357 Delta-E= -0.000010823995 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07152495357 IErMin= 4 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.161D+00 0.320D+00 0.533D+00 Coeff: -0.142D-01 0.161D+00 0.320D+00 0.533D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.43D-04 DE=-1.08D-05 OVMax= 5.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.09D+00 6.14D-01 6.35D-01 E= -3496.07152767597 Delta-E= -0.000002722394 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07152767597 IErMin= 5 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.592D-01 0.163D+00 0.324D+00 0.459D+00 Coeff: -0.557D-02 0.592D-01 0.163D+00 0.324D+00 0.459D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=8.94D-05 DE=-2.72D-06 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 1.09D+00 6.25D-01 6.92D-01 6.03D-01 E= -3496.07152790599 Delta-E= -0.000000230026 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07152790599 IErMin= 6 ErrMin= 5.44D-06 ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.906D-02 0.133D-01 0.529D-01 0.242D+00 0.700D+00 Coeff: 0.422D-03-0.906D-02 0.133D-01 0.529D-01 0.242D+00 0.700D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.54D-05 DE=-2.30D-07 OVMax= 3.67D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.09D+00 6.31D-01 7.04D-01 6.82D-01 CP: 7.58D-01 E= -3496.07152792542 Delta-E= -0.000000019425 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07152792542 IErMin= 7 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.936D-02-0.308D-02 0.911D-02 0.109D+00 0.399D+00 Coeff-Com: 0.495D+00 Coeff: 0.609D-03-0.936D-02-0.308D-02 0.911D-02 0.109D+00 0.399D+00 Coeff: 0.495D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=7.74D-06 DE=-1.94D-08 OVMax= 1.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.00D+00 1.09D+00 6.31D-01 7.05D-01 6.96D-01 CP: 7.95D-01 6.31D-01 E= -3496.07152792700 Delta-E= -0.000000001577 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07152792700 IErMin= 8 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.432D-02-0.353D-02-0.168D-02 0.320D-01 0.142D+00 Coeff-Com: 0.299D+00 0.536D+00 Coeff: 0.303D-03-0.432D-02-0.353D-02-0.168D-02 0.320D-01 0.142D+00 Coeff: 0.299D+00 0.536D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=3.14D-06 DE=-1.58D-09 OVMax= 5.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.09D+00 6.31D-01 7.07D-01 6.99D-01 CP: 8.08D-01 6.92D-01 6.97D-01 E= -3496.07152792765 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07152792765 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 4.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04-0.612D-03-0.134D-02-0.264D-02-0.234D-02 0.583D-02 Coeff-Com: 0.784D-01 0.317D+00 0.606D+00 Coeff: 0.532D-04-0.612D-03-0.134D-02-0.264D-02-0.234D-02 0.583D-02 Coeff: 0.784D-01 0.317D+00 0.606D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=8.22D-07 DE=-6.53D-10 OVMax= 1.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.69D-09 CP: 1.00D+00 1.09D+00 6.31D-01 7.07D-01 7.00D-01 CP: 8.11D-01 7.14D-01 7.78D-01 7.13D-01 E= -3496.07152792783 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07152792783 IErMin=10 ErrMin= 2.71D-08 ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 6.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-05 0.144D-03-0.297D-03-0.113D-02-0.430D-02-0.110D-01 Coeff-Com: 0.910D-02 0.106D+00 0.309D+00 0.593D+00 Coeff: -0.424D-05 0.144D-03-0.297D-03-0.113D-02-0.430D-02-0.110D-01 Coeff: 0.910D-02 0.106D+00 0.309D+00 0.593D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=2.01D-07 DE=-1.82D-10 OVMax= 5.29D-07 SCF Done: E(RB3LYP) = -3496.07152793 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470008581277D+03 PE=-2.703005497879D+04 EE= 1.063491906338D+04 Leave Link 502 at Thu Oct 23 11:44:14 2014, MaxMem= 1048576000 cpu: 2395.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:44:15 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:44:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:45:51 2014, MaxMem= 1048576000 cpu: 763.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.34057638D-01-3.41563118D-02 1.78546024D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009972 -0.000088174 -0.000430724 2 6 0.000932497 -0.000743753 -0.000800565 3 6 0.000498271 -0.000152361 -0.000551118 4 6 -0.000093949 -0.000408111 0.000145434 5 6 -0.000203631 0.000059831 0.000254123 6 1 -0.000015660 -0.000052880 0.000021609 7 1 0.000066187 0.000090862 -0.000019915 8 1 0.000063152 0.000033261 -0.000027051 9 1 -0.000276483 -0.000063958 0.000118883 10 8 0.000012326 0.000503025 0.000621837 11 8 -0.001793891 0.002175042 -0.000308706 12 8 0.000337585 0.000121052 -0.000010021 13 1 -0.000288811 -0.000234803 0.000135491 14 8 0.000020682 0.000329642 -0.000085500 15 1 0.000050235 -0.000042425 0.000058005 16 6 -0.000023820 -0.000601652 0.000537961 17 8 -0.000020476 0.000546368 -0.000339247 18 8 -0.000391657 0.000003108 0.000057400 19 6 -0.000186746 -0.000293200 0.000251846 20 1 -0.000019467 0.000028548 -0.000059598 21 1 0.000006332 0.000035758 -0.000061421 22 1 0.000035800 0.000040160 -0.000077429 23 6 -0.000290422 0.000040369 -0.000419740 24 6 -0.000280480 0.000824559 -0.000561639 25 6 -0.000170807 0.000021932 -0.000065763 26 6 -0.000289235 0.000215306 0.000201561 27 6 0.000998373 -0.001289302 0.000552616 28 1 0.000034769 0.000078752 0.000206649 29 1 -0.000175438 -0.000080083 0.000059656 30 1 -0.000048787 -0.000057607 0.000054491 31 1 -0.000054097 0.000063591 0.000064678 32 1 0.000169688 0.000012516 -0.000104221 33 8 0.000088591 -0.000581727 0.000974272 34 8 0.000535126 -0.001233182 0.000127897 35 8 -0.000361352 -0.000115701 0.000208198 36 1 0.000098794 -0.000093836 -0.000143185 37 8 0.000015657 -0.000537286 -0.000316080 38 1 0.000036968 0.000127604 0.000248348 39 6 0.000241788 0.000074179 -0.000118759 40 8 0.000131953 -0.000106998 0.000011428 41 8 0.000069098 0.000110138 0.000133067 42 6 0.000106225 -0.000385134 -0.000209482 43 6 0.000027832 0.000369950 -0.000103049 44 6 0.000107899 -0.000161699 -0.000107395 45 6 0.000058331 -0.000206979 0.000214816 46 6 -0.000135835 0.001008810 -0.000066415 47 1 -0.000017415 0.000010138 0.000090680 48 1 0.000033148 0.000012064 0.000009114 49 1 -0.000073860 0.000029395 -0.000087729 50 1 -0.000002645 -0.000015257 -0.000021618 51 1 0.000046298 0.000027511 -0.000044459 52 8 0.000364944 0.000085302 0.000153520 53 8 -0.000624751 -0.000132360 0.000169095 54 8 -0.000028374 -0.000017978 -0.000035917 55 1 -0.000029792 -0.000026211 0.000044569 56 8 0.000171929 0.000297743 -0.000089071 57 1 -0.000071047 -0.000004047 0.000095355 58 6 0.000484118 0.000014499 0.000543651 59 8 0.000116791 -0.000230451 -0.000482045 60 8 -0.000334489 0.000398081 -0.000015832 61 6 -0.000129039 0.000070881 -0.000061859 62 1 0.000038951 -0.000032580 0.000000031 63 1 -0.000055876 0.000053594 -0.000017989 64 1 -0.000025938 -0.000103480 0.000117669 65 6 -0.000067064 -0.000118975 0.000111460 66 6 -0.000138980 0.000077932 0.000112098 67 6 0.000270189 -0.000201586 0.000091186 68 6 -0.000379323 -0.000189884 -0.000232173 69 6 0.000271065 0.000347178 -0.000413994 70 1 -0.000009745 -0.000003347 -0.000030215 71 1 0.000001373 0.000040567 -0.000077160 72 1 0.000002970 0.000026958 0.000086453 73 1 0.000044645 -0.000012913 0.000162573 74 1 -0.000004248 -0.000008587 -0.000017169 75 8 0.000079093 -0.000063471 -0.000130034 76 8 0.000039582 0.000001393 -0.000023154 77 1 -0.000012212 -0.000008352 -0.000005191 78 8 0.000230338 0.000209033 0.000108363 79 1 0.000044711 -0.000012914 -0.000050568 80 8 0.000613176 0.000110272 -0.000130091 81 1 -0.000190615 -0.000047601 -0.000053877 82 6 -0.000056678 0.000022138 0.000045934 83 8 -0.000095101 0.000069974 0.000028795 84 8 0.000146512 -0.000011017 0.000049591 85 6 0.000179086 -0.000137014 -0.000073213 86 1 -0.000007081 0.000010018 0.000001642 87 1 -0.000013237 0.000002531 0.000006719 88 1 -0.000028483 0.000017394 0.000004871 89 6 -0.000130217 0.000243933 0.000003694 90 1 -0.000036578 0.000003464 0.000037781 91 1 0.000003368 -0.000009789 -0.000036835 92 1 0.000018216 0.000009968 -0.000058495 93 19 -0.000270806 -0.000187659 -0.000159397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175042 RMS 0.000314533 Leave Link 716 at Thu Oct 23 11:45:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003655017 RMS 0.000414625 Search for a local minimum. Step number 58 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41463D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 DE= -4.44D-05 DEPred=-4.73D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.3675D+00 3.8552D-01 Trust test= 9.38D-01 RLast= 1.29D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 ITU= 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 ITU= 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00128 0.00224 0.00276 0.00329 0.00341 Eigenvalues --- 0.00364 0.00392 0.00478 0.00560 0.00596 Eigenvalues --- 0.00756 0.00824 0.00979 0.01078 0.01130 Eigenvalues --- 0.01282 0.01345 0.01391 0.01486 0.01501 Eigenvalues --- 0.01528 0.01534 0.01549 0.01566 0.01578 Eigenvalues --- 0.01625 0.01680 0.01710 0.01775 0.01806 Eigenvalues --- 0.01915 0.02009 0.02024 0.02197 0.02233 Eigenvalues --- 0.02385 0.02710 0.02804 0.02829 0.03094 Eigenvalues --- 0.03165 0.03397 0.03503 0.03535 0.03723 Eigenvalues --- 0.03723 0.03892 0.04016 0.04069 0.04342 Eigenvalues --- 0.04414 0.04449 0.04490 0.04569 0.04738 Eigenvalues --- 0.04809 0.04874 0.04920 0.05012 0.05053 Eigenvalues --- 0.05116 0.05267 0.05317 0.05362 0.05467 Eigenvalues --- 0.05557 0.05669 0.05757 0.05796 0.05854 Eigenvalues --- 0.05974 0.06114 0.06201 0.06315 0.06363 Eigenvalues --- 0.06477 0.06562 0.06628 0.06674 0.06787 Eigenvalues --- 0.06911 0.07111 0.07198 0.07306 0.07376 Eigenvalues --- 0.07477 0.07512 0.07617 0.07729 0.07855 Eigenvalues --- 0.08250 0.08276 0.08639 0.08956 0.09141 Eigenvalues --- 0.09290 0.09598 0.10119 0.10202 0.10249 Eigenvalues --- 0.10304 0.10341 0.10376 0.10505 0.10767 Eigenvalues --- 0.10778 0.10823 0.10875 0.11495 0.12045 Eigenvalues --- 0.12184 0.12423 0.13652 0.14302 0.14669 Eigenvalues --- 0.15031 0.15356 0.15464 0.15674 0.15821 Eigenvalues --- 0.15856 0.15874 0.15925 0.15966 0.15984 Eigenvalues --- 0.15996 0.16001 0.16007 0.16017 0.16019 Eigenvalues --- 0.16028 0.16050 0.16055 0.16108 0.16118 Eigenvalues --- 0.16239 0.16276 0.16448 0.16657 0.16873 Eigenvalues --- 0.17136 0.17698 0.18037 0.18230 0.18664 Eigenvalues --- 0.19080 0.19478 0.19680 0.19706 0.19886 Eigenvalues --- 0.20725 0.21071 0.21270 0.21976 0.22722 Eigenvalues --- 0.23167 0.23228 0.23654 0.23932 0.24255 Eigenvalues --- 0.24413 0.24559 0.24774 0.24896 0.24937 Eigenvalues --- 0.25000 0.25068 0.25141 0.25697 0.25732 Eigenvalues --- 0.26030 0.26195 0.26297 0.26529 0.26625 Eigenvalues --- 0.26734 0.27146 0.27225 0.27533 0.28227 Eigenvalues --- 0.28550 0.28786 0.29426 0.29519 0.30535 Eigenvalues --- 0.30961 0.31229 0.31391 0.31452 0.31500 Eigenvalues --- 0.31529 0.31591 0.31622 0.31633 0.31713 Eigenvalues --- 0.31720 0.31810 0.31863 0.31951 0.31999 Eigenvalues --- 0.32018 0.32088 0.32144 0.32178 0.33012 Eigenvalues --- 0.33314 0.33344 0.33573 0.33833 0.33982 Eigenvalues --- 0.34092 0.34163 0.34190 0.34222 0.34239 Eigenvalues --- 0.34306 0.34374 0.34406 0.34461 0.36595 Eigenvalues --- 0.37348 0.38195 0.38506 0.39411 0.39562 Eigenvalues --- 0.40391 0.40812 0.41126 0.41385 0.42272 Eigenvalues --- 0.42683 0.42815 0.43251 0.43429 0.43645 Eigenvalues --- 0.43779 0.44077 0.44371 0.44407 0.44661 Eigenvalues --- 0.45076 0.45436 0.45606 0.45821 0.45982 Eigenvalues --- 0.46059 0.46524 0.48326 0.49485 0.51067 Eigenvalues --- 0.52190 0.52868 0.54399 0.55221 0.55865 Eigenvalues --- 0.56920 0.57413 0.57595 0.57638 0.57831 Eigenvalues --- 0.57930 0.58019 0.58241 0.65386 0.78055 Eigenvalues --- 0.95166 0.97399 0.98270 1.01294 1.01881 Eigenvalues --- 1.58563 1.75916 6.48510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-4.85330914D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.19D-04 SmlDif= 1.00D-05 RMS Error= 0.3951296494D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.11566 0.22535 -0.27593 -0.10809 0.04301 Iteration 1 RMS(Cart)= 0.01181291 RMS(Int)= 0.00010497 Iteration 2 RMS(Cart)= 0.00018683 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000160 ITry= 1 IFail=0 DXMaxC= 9.91D-02 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53319 -0.00021 -0.00003 0.00000 -0.00003 2.53316 R2 2.57685 0.00030 0.00086 0.00025 0.00111 2.57796 R3 2.83240 -0.00046 -0.00048 -0.00042 -0.00090 2.83150 R4 2.89587 -0.00036 0.00022 -0.00095 -0.00073 2.89513 R5 2.06016 0.00009 0.00002 0.00022 0.00024 2.06040 R6 2.74265 0.00051 -0.00067 -0.00024 -0.00091 2.74174 R7 2.64141 0.00004 0.00028 -0.00032 -0.00004 2.64138 R8 2.90028 0.00001 -0.00047 0.00012 -0.00035 2.89993 R9 2.08241 0.00002 -0.00018 -0.00005 -0.00023 2.08218 R10 2.66812 -0.00012 0.00040 0.00017 0.00057 2.66869 R11 2.83871 -0.00064 0.00001 -0.00027 -0.00026 2.83845 R12 2.07520 0.00000 -0.00004 -0.00006 -0.00010 2.07510 R13 2.70111 -0.00029 0.00010 -0.00030 -0.00020 2.70091 R14 2.04563 -0.00003 0.00009 0.00004 0.00014 2.04577 R15 2.71943 0.00025 0.00045 0.00046 0.00092 2.72035 R16 1.83767 -0.00026 -0.00034 -0.00038 -0.00072 1.83695 R17 1.83600 -0.00006 -0.00001 -0.00008 -0.00009 1.83591 R18 2.51494 -0.00041 -0.00004 -0.00010 -0.00013 2.51480 R19 2.31717 -0.00029 -0.00007 -0.00001 -0.00008 2.31709 R20 2.73094 0.00025 -0.00049 0.00014 -0.00035 2.73058 R21 2.06427 -0.00002 0.00017 0.00006 0.00023 2.06450 R22 2.06109 0.00001 -0.00003 -0.00010 -0.00013 2.06096 R23 2.06079 -0.00003 0.00007 0.00006 0.00013 2.06092 R24 2.90412 0.00066 -0.00031 -0.00020 -0.00051 2.90361 R25 2.07609 -0.00021 0.00005 -0.00031 -0.00026 2.07582 R26 2.68011 0.00058 0.00006 0.00039 0.00044 2.68055 R27 2.88960 0.00026 0.00027 0.00047 0.00075 2.89034 R28 2.92357 0.00053 -0.00041 -0.00049 -0.00090 2.92267 R29 2.06744 -0.00014 0.00012 -0.00004 0.00008 2.06752 R30 2.70499 -0.00072 0.00060 0.00048 0.00108 2.70606 R31 2.63795 0.00119 -0.00068 -0.00057 -0.00125 2.63670 R32 2.93355 -0.00006 0.00014 0.00015 0.00029 2.93384 R33 2.07884 0.00011 -0.00012 -0.00004 -0.00017 2.07867 R34 2.67350 -0.00004 0.00047 0.00064 0.00111 2.67461 R35 2.89842 0.00013 -0.00031 0.00053 0.00022 2.89864 R36 2.07784 -0.00004 0.00012 -0.00021 -0.00009 2.07775 R37 2.68375 0.00012 -0.00033 -0.00010 -0.00043 2.68332 R38 2.06751 0.00002 -0.00005 -0.00001 -0.00006 2.06745 R39 2.72032 0.00071 0.00063 0.00088 0.00150 2.72183 R40 1.85330 0.00007 -0.00008 -0.00012 -0.00021 1.85309 R41 1.83486 -0.00019 0.00016 -0.00025 -0.00009 1.83477 R42 2.54765 0.00006 -0.00039 -0.00007 -0.00046 2.54719 R43 2.28305 -0.00010 0.00010 0.00005 0.00015 2.28320 R44 2.73629 0.00027 -0.00007 0.00030 0.00023 2.73653 R45 2.91524 0.00038 -0.00037 -0.00054 -0.00090 2.91434 R46 2.08162 -0.00007 0.00020 0.00001 0.00021 2.08183 R47 2.68670 0.00033 -0.00022 -0.00022 -0.00045 2.68625 R48 2.89471 0.00011 0.00019 0.00016 0.00035 2.89505 R49 2.90896 0.00003 -0.00021 0.00025 0.00004 2.90900 R50 2.05381 -0.00007 -0.00011 -0.00004 -0.00016 2.05366 R51 2.73478 -0.00016 0.00008 -0.00029 -0.00021 2.73457 R52 2.65663 0.00012 0.00032 0.00012 0.00044 2.65707 R53 2.94908 -0.00021 -0.00008 -0.00014 -0.00023 2.94885 R54 2.08066 0.00000 0.00004 0.00006 0.00010 2.08076 R55 2.67945 -0.00006 0.00004 -0.00001 0.00003 2.67947 R56 2.89565 -0.00004 -0.00020 -0.00019 -0.00039 2.89525 R57 2.07409 0.00004 0.00003 0.00014 0.00017 2.07426 R58 2.69882 -0.00029 0.00003 -0.00046 -0.00044 2.69839 R59 2.05788 0.00002 -0.00014 -0.00004 -0.00019 2.05769 R60 2.71421 -0.00044 0.00094 0.00090 0.00184 2.71605 R61 1.84016 0.00000 0.00003 0.00002 0.00005 1.84020 R62 1.83395 -0.00005 0.00004 0.00004 0.00008 1.83403 R63 2.59788 -0.00040 0.00035 -0.00017 0.00019 2.59807 R64 2.27105 0.00014 -0.00018 0.00004 -0.00014 2.27091 R65 6.55527 -0.00008 -0.00581 -0.00111 -0.00692 6.54835 R66 2.73810 -0.00016 -0.00008 -0.00020 -0.00028 2.73783 R67 2.06738 0.00000 -0.00002 -0.00003 -0.00006 2.06733 R68 2.06133 0.00004 -0.00003 0.00005 0.00002 2.06135 R69 2.06397 0.00009 -0.00005 0.00024 0.00019 2.06416 R70 2.90594 0.00012 -0.00004 -0.00002 -0.00007 2.90588 R71 2.08052 -0.00003 0.00013 0.00006 0.00019 2.08071 R72 2.69845 -0.00009 -0.00040 -0.00089 -0.00128 2.69717 R73 2.89409 0.00009 -0.00002 0.00008 0.00006 2.89415 R74 2.89934 -0.00016 -0.00005 0.00010 0.00005 2.89940 R75 2.07048 0.00000 -0.00003 -0.00003 -0.00006 2.07042 R76 2.66678 -0.00012 -0.00022 -0.00048 -0.00071 2.66608 R77 2.67362 -0.00003 0.00017 0.00047 0.00064 2.67426 R78 2.90372 0.00019 0.00011 -0.00004 0.00007 2.90379 R79 2.05910 0.00007 0.00003 0.00011 0.00014 2.05924 R80 2.69416 -0.00005 0.00029 -0.00008 0.00021 2.69437 R81 2.90930 -0.00026 -0.00050 -0.00084 -0.00134 2.90796 R82 2.07517 0.00009 -0.00004 0.00013 0.00010 2.07527 R83 2.68983 -0.00038 0.00009 0.00019 0.00028 2.69011 R84 2.07117 0.00009 -0.00020 -0.00008 -0.00028 2.07089 R85 1.83493 -0.00002 0.00001 -0.00002 -0.00001 1.83492 R86 1.84006 -0.00004 0.00004 0.00006 0.00010 1.84017 R87 1.84554 0.00007 0.00004 0.00016 0.00020 1.84574 R88 2.52080 0.00002 -0.00027 -0.00040 -0.00067 2.52013 R89 2.29164 -0.00001 0.00004 0.00008 0.00012 2.29176 R90 2.72770 0.00017 0.00011 0.00034 0.00045 2.72815 R91 2.06468 -0.00001 -0.00003 -0.00004 -0.00006 2.06462 R92 2.05844 -0.00001 -0.00002 -0.00003 -0.00004 2.05839 R93 2.06451 -0.00001 -0.00001 -0.00003 -0.00004 2.06446 R94 2.06013 0.00000 0.00001 -0.00003 -0.00001 2.06012 R95 2.06202 0.00003 0.00004 0.00012 0.00016 2.06218 R96 2.06419 -0.00003 -0.00004 -0.00016 -0.00020 2.06399 A1 2.17934 0.00043 -0.00035 0.00022 -0.00014 2.17920 A2 2.18485 -0.00103 0.00093 -0.00050 0.00043 2.18528 A3 1.91269 0.00058 -0.00035 0.00022 -0.00013 1.91256 A4 1.94307 -0.00022 -0.00019 -0.00163 -0.00183 1.94125 A5 1.94400 -0.00025 0.00007 0.00030 0.00036 1.94436 A6 1.89624 -0.00120 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0.00115 -1.89275 D161 0.22931 0.00005 0.00065 0.00099 0.00164 0.23095 D162 -1.84251 -0.00019 0.00123 0.00059 0.00182 -1.84069 D163 0.20230 -0.00011 0.00081 0.00041 0.00122 0.20352 D164 2.32551 -0.00002 0.00069 0.00102 0.00171 2.32722 D165 0.86695 -0.00006 -0.00397 -0.00547 -0.00944 0.85751 D166 3.01727 0.00010 -0.00423 -0.00577 -0.01001 3.00727 D167 -1.19940 0.00000 -0.00428 -0.00536 -0.00965 -1.20905 D168 -1.30057 -0.00134 -0.00119 -0.00075 -0.00194 -1.30251 D169 0.72297 -0.00001 -0.00102 -0.00035 -0.00137 0.72161 D170 2.84437 -0.00031 -0.00087 -0.00012 -0.00098 2.84338 D171 2.96158 -0.00107 -0.00077 -0.00092 -0.00169 2.95989 D172 -1.29806 0.00026 -0.00060 -0.00052 -0.00112 -1.29918 D173 0.82333 -0.00004 -0.00045 -0.00029 -0.00074 0.82259 D174 0.87795 -0.00104 -0.00052 -0.00069 -0.00122 0.87674 D175 2.90150 0.00029 -0.00035 -0.00030 -0.00065 2.90085 D176 -1.26029 -0.00001 -0.00020 -0.00007 -0.00026 -1.26056 D177 -1.31977 0.00017 0.00421 0.00912 0.01332 -1.30644 D178 2.81420 -0.00004 0.00361 0.00947 0.01309 2.82728 D179 0.75783 -0.00003 0.00399 0.00992 0.01391 0.77174 D180 -3.03991 -0.00092 0.00186 -0.00130 0.00056 -3.03934 D181 -0.99039 -0.00091 0.00238 -0.00072 0.00166 -0.98872 D182 1.18276 -0.00080 0.00245 -0.00047 0.00198 1.18474 D183 1.16086 -0.00026 0.00835 0.00481 0.01316 1.17402 D184 -2.00147 -0.00020 0.00718 0.00866 0.01584 -1.98562 D185 2.30572 0.00007 0.00486 0.00396 0.00882 2.31454 D186 1.27021 -0.00012 0.00026 -0.01367 -0.01342 1.25680 D187 -2.95387 -0.00009 0.00047 -0.01286 -0.01239 -2.96626 D188 -0.86923 -0.00015 0.00012 -0.01345 -0.01333 -0.88256 D189 -3.03766 -0.00017 0.00225 -0.00109 0.00116 -3.03650 D190 1.10626 0.00011 0.00195 -0.00105 0.00089 1.10715 D191 -0.97476 -0.00007 0.00137 -0.00147 -0.00010 -0.97487 D192 1.13827 -0.00025 0.00183 -0.00083 0.00100 1.13927 D193 -1.00100 0.00003 0.00153 -0.00079 0.00074 -1.00026 D194 -3.08202 -0.00015 0.00095 -0.00121 -0.00026 -3.08228 D195 -1.00281 -0.00016 0.00087 -0.00281 -0.00193 -1.00474 D196 3.14111 0.00012 0.00057 -0.00278 -0.00220 3.13891 D197 1.06009 -0.00007 -0.00001 -0.00319 -0.00320 1.05689 D198 0.97932 -0.00003 -0.00109 0.00020 -0.00089 0.97843 D199 -1.10967 -0.00005 -0.00105 0.00075 -0.00031 -1.10998 D200 3.13725 0.00010 -0.00122 0.00097 -0.00025 3.13700 D201 2.71153 -0.00001 -0.00660 -0.02384 -0.03044 2.68109 D202 -0.48443 -0.00002 -0.00609 -0.02179 -0.02789 -0.51232 D203 -1.52390 0.00000 -0.00797 -0.02520 -0.03317 -1.55707 D204 1.56332 -0.00001 -0.00747 -0.02315 -0.03062 1.53270 D205 0.54523 -0.00007 -0.00736 -0.02484 -0.03219 0.51304 D206 -2.65073 -0.00008 -0.00686 -0.02279 -0.02964 -2.68038 D207 2.99054 0.00000 0.00013 -0.00073 -0.00059 2.98995 D208 0.93606 -0.00005 -0.00008 -0.00117 -0.00125 0.93481 D209 -1.10203 0.00006 -0.00011 -0.00116 -0.00127 -1.10330 D210 0.96621 0.00007 0.00009 -0.00154 -0.00145 0.96476 D211 -1.08828 0.00002 -0.00012 -0.00199 -0.00211 -1.09038 D212 -3.12636 0.00014 -0.00015 -0.00198 -0.00213 -3.12849 D213 -1.19025 0.00002 -0.00003 -0.00127 -0.00130 -1.19155 D214 3.03845 -0.00003 -0.00024 -0.00172 -0.00195 3.03650 D215 1.00036 0.00009 -0.00027 -0.00171 -0.00198 0.99839 D216 -0.94632 -0.00001 0.00027 0.00072 0.00100 -0.94532 D217 -3.04141 0.00005 0.00013 0.00026 0.00039 -3.04102 D218 1.13251 0.00004 0.00019 0.00031 0.00050 1.13301 D219 -2.97371 -0.00002 0.00008 0.00074 0.00083 -2.97288 D220 -0.86845 0.00001 0.00012 0.00019 0.00031 -0.86814 D221 1.17593 0.00002 0.00017 0.00035 0.00051 1.17644 D222 -1.04476 -0.00004 0.00027 0.00190 0.00217 -1.04259 D223 0.97613 -0.00010 0.00018 0.00156 0.00174 0.97787 D224 3.09061 0.00008 0.00010 0.00183 0.00193 3.09254 D225 1.00639 0.00001 0.00053 0.00254 0.00307 1.00946 D226 3.02728 -0.00004 0.00044 0.00220 0.00263 3.02992 D227 -1.14142 0.00014 0.00036 0.00247 0.00283 -1.13859 D228 3.05026 0.00016 0.00047 0.00296 0.00343 3.05369 D229 -1.21204 0.00011 0.00038 0.00262 0.00300 -1.20904 D230 0.90244 0.00029 0.00030 0.00289 0.00319 0.90564 D231 -0.81151 -0.00005 0.00067 0.00259 0.00326 -0.80825 D232 1.34395 0.00000 0.00058 0.00245 0.00302 1.34697 D233 -2.87102 0.00011 0.00056 0.00263 0.00319 -2.86783 D234 -0.99128 -0.00029 -0.00138 -0.00113 -0.00250 -0.99378 D235 1.04853 -0.00014 -0.00120 -0.00065 -0.00185 1.04668 D236 3.12256 -0.00029 -0.00094 -0.00105 -0.00199 3.12057 D237 -3.03984 -0.00011 -0.00123 -0.00083 -0.00206 -3.04190 D238 -1.00004 0.00003 -0.00105 -0.00035 -0.00140 -1.00144 D239 1.07400 -0.00012 -0.00079 -0.00075 -0.00155 1.07245 D240 1.16512 -0.00020 -0.00130 -0.00079 -0.00209 1.16303 D241 -3.07826 -0.00005 -0.00112 -0.00032 -0.00144 -3.07970 D242 -1.00422 -0.00021 -0.00086 -0.00072 -0.00158 -1.00580 D243 -1.49747 -0.00003 0.00008 -0.00790 -0.00782 -1.50529 D244 2.66593 0.00007 -0.00024 -0.00802 -0.00826 2.65767 D245 0.61533 0.00001 -0.00017 -0.00779 -0.00796 0.60737 D246 3.09253 0.00003 -0.00063 0.00070 0.00007 3.09260 D247 0.00702 0.00003 -0.00110 -0.00136 -0.00246 0.00456 D248 1.06455 0.00000 -0.00049 -0.00077 -0.00126 1.06329 D249 -3.13281 0.00001 -0.00040 -0.00053 -0.00093 -3.13374 D250 -1.04349 0.00001 -0.00040 -0.00066 -0.00106 -1.04455 Item Value Threshold Converged? Maximum Force 0.003655 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.099134 0.001800 NO RMS Displacement 0.011857 0.001200 NO Predicted change in Energy=-3.990502D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:45:51 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.329002 -0.019561 2.289875 2 6 0 -4.319045 -0.505358 0.133777 3 6 0 -5.584806 0.162253 0.680850 4 6 0 -5.792752 -0.206668 2.155837 5 6 0 -4.512362 -0.023899 2.919601 6 1 0 -6.431707 -0.222720 0.090421 7 1 0 -6.557260 0.467764 2.563866 8 1 0 -4.563724 0.119823 3.991362 9 1 0 -4.430977 -1.589106 0.091912 10 8 0 -3.159833 -0.188851 0.946834 11 8 0 -4.018199 0.062274 -1.107596 12 8 0 -5.489277 1.568952 0.600786 13 1 0 -5.215599 1.775728 -0.308756 14 8 0 -6.176599 -1.576266 2.296024 15 1 0 -7.119462 -1.650987 2.074041 16 6 0 -2.015542 0.328078 2.921589 17 8 0 -1.702503 -0.075149 4.150565 18 8 0 -1.202991 1.015350 2.312601 19 6 0 -2.383816 -1.119277 4.880993 20 1 0 -3.073425 -0.667354 5.597741 21 1 0 -2.920384 -1.793936 4.212890 22 1 0 -1.600652 -1.655031 5.418595 23 6 0 -2.602830 0.084710 -2.988339 24 6 0 -1.286294 -1.304211 -1.433430 25 6 0 -2.121033 -2.526652 -1.881602 26 6 0 -3.535757 -2.124840 -2.379025 27 6 0 -3.817113 -0.617084 -2.360723 28 1 0 -2.446654 -0.306270 -4.002931 29 1 0 -2.241078 -3.137262 -0.974566 30 1 0 -3.538336 -2.380140 -3.448470 31 1 0 -4.700027 -0.427337 -2.978295 32 1 0 -1.585933 -1.080584 -0.405212 33 8 0 -1.434045 -0.109068 -2.208279 34 8 0 0.083724 -1.551314 -1.339574 35 8 0 -1.515287 -3.287290 -2.910047 36 1 0 -0.703640 -3.697857 -2.543623 37 8 0 -4.592397 -2.798572 -1.711299 38 1 0 -4.567182 -3.733762 -1.971049 39 6 0 -2.906525 1.574625 -3.153573 40 8 0 -2.124166 2.389654 -2.418373 41 8 0 -3.789077 1.956130 -3.885250 42 6 0 1.776122 -0.385359 -2.640378 43 6 0 2.648556 -1.107783 -0.488843 44 6 0 2.998378 -2.383675 -1.275870 45 6 0 1.877145 -2.804364 -2.276326 46 6 0 0.900736 -1.649480 -2.521693 47 1 0 2.633654 -0.639331 -3.283642 48 1 0 3.128293 -3.188160 -0.535378 49 1 0 2.385876 -3.028491 -3.222790 50 1 0 0.299823 -1.803707 -3.416559 51 1 0 1.845327 -1.313538 0.213659 52 8 0 2.232004 -0.018075 -1.345023 53 8 0 3.796014 -0.644352 0.178673 54 8 0 4.179643 -2.190561 -2.036006 55 1 0 4.836947 -1.810468 -1.426289 56 8 0 1.109687 -3.927000 -1.840820 57 1 0 1.645741 -4.728077 -1.954150 58 6 0 1.069868 0.782922 -3.335604 59 8 0 1.176507 2.016425 -2.737880 60 8 0 0.437745 0.621696 -4.344833 61 6 0 2.496286 2.613984 -2.727182 62 1 0 2.752478 2.942285 -3.738804 63 1 0 2.430222 3.480378 -2.067730 64 1 0 3.245166 1.915758 -2.346670 65 6 0 5.053525 0.263526 1.976176 66 6 0 4.277352 2.496774 1.546904 67 6 0 2.886975 1.967382 1.171863 68 6 0 2.616921 0.672664 1.954155 69 6 0 3.701294 -0.354218 1.583168 70 1 0 5.057327 0.398676 3.068909 71 1 0 2.887810 1.733693 0.107514 72 1 0 2.727097 0.872274 3.028413 73 1 0 3.548421 -1.284107 2.142510 74 1 0 4.570669 3.330971 0.900021 75 8 0 5.273126 1.519935 1.335596 76 8 0 4.177879 2.914547 2.895326 77 1 0 4.986500 3.397323 3.131748 78 8 0 1.866628 2.945018 1.361656 79 1 0 2.014065 3.347018 2.236239 80 8 0 1.313524 0.158633 1.702349 81 1 0 0.665875 0.573583 2.304306 82 6 0 6.208521 -0.687691 1.649496 83 8 0 7.354406 -0.039780 1.435865 84 8 0 6.076929 -1.893277 1.650026 85 6 0 8.503775 -0.876260 1.183985 86 1 0 8.344242 -1.479313 0.287025 87 1 0 9.335434 -0.187122 1.042886 88 1 0 8.685609 -1.537229 2.034597 89 6 0 -2.362227 3.801544 -2.634953 90 1 0 -1.612742 4.319985 -2.036659 91 1 0 -2.243362 4.043591 -3.692371 92 1 0 -3.370247 4.069480 -2.310851 93 19 0 -0.270085 1.570363 -0.238457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0781480 0.0383433 0.0342695 Leave Link 202 at Thu Oct 23 11:45:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9429.4753447002 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:45:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 793 793 805 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:45:54 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:45:55 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000469 0.001440 0.000660 Rot= 1.000000 0.000121 0.000190 0.000097 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84099348472 Leave Link 401 at Thu Oct 23 11:46:15 2014, MaxMem= 1048576000 cpu: 159.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06983966924 DIIS: error= 9.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06983966924 IErMin= 1 ErrMin= 9.27D-04 ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-04 BMatP= 9.01D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=8.32D-03 OVMax= 9.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.85D-05 CP: 1.00D+00 E= -3496.07155005721 Delta-E= -0.001710387971 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07155005721 IErMin= 2 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 9.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.667D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.666D-01 0.107D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=8.70D-04 DE=-1.71D-03 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.09D-06 CP: 1.00D+00 1.07D+00 E= -3496.07156272424 Delta-E= -0.000012667031 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07156272424 IErMin= 3 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.567D+00 0.479D+00 Coeff: -0.451D-01 0.567D+00 0.479D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.17D-04 DE=-1.27D-05 OVMax= 1.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 1.09D+00 4.91D-01 E= -3496.07157460611 Delta-E= -0.000011881873 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07157460611 IErMin= 4 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.156D+00 0.276D+00 0.581D+00 Coeff: -0.139D-01 0.156D+00 0.276D+00 0.581D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.56D-04 DE=-1.19D-05 OVMax= 5.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.09D+00 5.80D-01 6.86D-01 E= -3496.07157611472 Delta-E= -0.000001508610 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07157611472 IErMin= 5 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02 0.561D-01 0.137D+00 0.352D+00 0.460D+00 Coeff: -0.534D-02 0.561D-01 0.137D+00 0.352D+00 0.460D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=9.28D-05 DE=-1.51D-06 OVMax= 1.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.09D+00 5.90D-01 7.54D-01 5.73D-01 E= -3496.07157630231 Delta-E= -0.000000187585 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07157630231 IErMin= 6 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.672D-02 0.143D-01 0.680D-01 0.256D+00 0.669D+00 Coeff: 0.230D-03-0.672D-02 0.143D-01 0.680D-01 0.256D+00 0.669D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=2.21D-05 DE=-1.88D-07 OVMax= 4.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.09D+00 5.97D-01 7.65D-01 6.55D-01 CP: 7.04D-01 E= -3496.07157631996 Delta-E= -0.000000017653 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07157631996 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-03-0.879D-02-0.312D-02 0.975D-02 0.107D+00 0.375D+00 Coeff-Com: 0.520D+00 Coeff: 0.571D-03-0.879D-02-0.312D-02 0.975D-02 0.107D+00 0.375D+00 Coeff: 0.520D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=6.07D-06 DE=-1.77D-08 OVMax= 7.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.09D+00 5.96D-01 7.67D-01 6.69D-01 CP: 7.62D-01 6.14D-01 E= -3496.07157632206 Delta-E= -0.000000002099 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07157632206 IErMin= 8 ErrMin= 6.13D-07 ErrMax= 6.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.449D-02-0.336D-02-0.167D-02 0.356D-01 0.150D+00 Coeff-Com: 0.312D+00 0.512D+00 Coeff: 0.313D-03-0.449D-02-0.336D-02-0.167D-02 0.356D-01 0.150D+00 Coeff: 0.312D+00 0.512D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=3.03D-06 DE=-2.10D-09 OVMax= 3.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.09D+00 5.96D-01 7.68D-01 6.73D-01 CP: 7.73D-01 6.71D-01 6.83D-01 E= -3496.07157632246 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07157632246 IErMin= 9 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-04-0.961D-03-0.136D-02-0.288D-02 0.705D-03 0.186D-01 Coeff-Com: 0.927D-01 0.333D+00 0.560D+00 Coeff: 0.763D-04-0.961D-03-0.136D-02-0.288D-02 0.705D-03 0.186D-01 Coeff: 0.927D-01 0.333D+00 0.560D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=9.54D-07 DE=-3.98D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -3496.07157632 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0075 KE= 3.470010738741D+03 PE=-2.703088929502D+04 EE= 1.063533163526D+04 Leave Link 502 at Thu Oct 23 11:50:52 2014, MaxMem= 1048576000 cpu: 2210.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:50:53 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:50:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:52:29 2014, MaxMem= 1048576000 cpu: 765.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.13139489D-01-3.08283767D-02 1.77237310D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010842 -0.000223601 -0.000915096 2 6 0.000508050 -0.000808599 -0.001020017 3 6 0.000462539 0.000186031 -0.000155863 4 6 -0.000068558 -0.000440534 0.000144728 5 6 -0.000123421 0.000102417 0.000343509 6 1 -0.000006355 -0.000019126 -0.000013162 7 1 0.000048167 0.000079017 0.000008649 8 1 -0.000000399 0.000060101 -0.000071076 9 1 -0.000077426 -0.000034867 0.000166488 10 8 0.000026165 0.000531922 0.000851519 11 8 -0.001689028 0.001821739 -0.000413217 12 8 -0.000008646 -0.000072494 0.000092841 13 1 -0.000008612 -0.000072354 -0.000088327 14 8 -0.000041303 0.000195584 0.000013633 15 1 0.000054020 -0.000014490 0.000002461 16 6 -0.000128272 -0.000396670 0.000646431 17 8 0.000232802 0.000473407 -0.000300141 18 8 -0.000176986 -0.000104850 0.000026186 19 6 -0.000330222 -0.000262357 0.000304038 20 1 -0.000000559 -0.000029458 -0.000088384 21 1 0.000045964 0.000001551 -0.000096010 22 1 0.000028974 0.000074936 -0.000063309 23 6 -0.000109771 0.000235179 -0.000419336 24 6 -0.000503610 0.001100973 -0.000572764 25 6 -0.000206242 -0.000207427 -0.000412165 26 6 0.000002451 0.000124400 0.000012341 27 6 0.000795645 -0.001250369 0.000851447 28 1 -0.000037296 -0.000018390 0.000128925 29 1 -0.000175367 -0.000063470 0.000118056 30 1 -0.000046490 -0.000045044 0.000000828 31 1 -0.000012748 0.000110999 0.000034485 32 1 0.000244546 0.000008075 -0.000092702 33 8 0.000029915 -0.000658557 0.000918217 34 8 0.001053531 -0.001201953 -0.000078122 35 8 -0.000469890 0.000085058 0.000434378 36 1 0.000143697 -0.000161675 -0.000146904 37 8 -0.000119930 -0.000365494 -0.000224991 38 1 0.000033061 0.000101758 0.000176378 39 6 0.000077736 -0.000056694 -0.000210558 40 8 0.000106994 -0.000008891 0.000091174 41 8 0.000138635 -0.000005860 0.000162331 42 6 0.000184038 -0.000326831 -0.000505174 43 6 0.000153134 0.000212744 0.000054424 44 6 0.000046851 -0.000134434 -0.000076870 45 6 0.000145994 -0.000254920 0.000081928 46 6 -0.000464084 0.000862920 0.000340545 47 1 -0.000078368 0.000014765 0.000132558 48 1 0.000026936 0.000035749 0.000036651 49 1 -0.000048406 0.000016140 -0.000057083 50 1 -0.000025806 0.000006727 -0.000080539 51 1 -0.000015425 0.000014310 -0.000038813 52 8 0.000332861 0.000142371 0.000233936 53 8 -0.000549030 -0.000009111 0.000290948 54 8 -0.000032042 0.000059679 -0.000019136 55 1 -0.000040885 -0.000081556 -0.000000382 56 8 0.000259644 0.000290985 0.000021550 57 1 -0.000130539 -0.000008564 0.000015013 58 6 0.000734686 -0.000287517 0.000634055 59 8 0.000115574 -0.000052694 -0.000550583 60 8 -0.000479036 0.000494047 0.000061481 61 6 0.000022935 0.000104892 0.000034344 62 1 0.000015192 0.000003000 -0.000017932 63 1 -0.000095574 0.000061781 -0.000055111 64 1 -0.000013532 -0.000134841 0.000058500 65 6 0.000039392 -0.000229666 0.000357702 66 6 -0.000229857 0.000090266 0.000263237 67 6 0.000054500 -0.000058760 0.000025617 68 6 -0.000473695 0.000011174 -0.000061994 69 6 0.000289973 0.000065738 -0.000806539 70 1 -0.000038078 0.000003360 -0.000074537 71 1 -0.000013793 0.000048069 -0.000026096 72 1 -0.000032877 0.000027211 0.000051829 73 1 0.000000680 -0.000045666 0.000170895 74 1 -0.000018055 -0.000009523 -0.000031112 75 8 0.000170270 -0.000018631 -0.000268716 76 8 0.000084125 -0.000012035 -0.000073742 77 1 -0.000013674 -0.000005615 -0.000005213 78 8 0.000269061 0.000102677 0.000029298 79 1 -0.000009760 -0.000035317 -0.000072022 80 8 0.000423884 0.000128691 -0.000038307 81 1 0.000011839 0.000090214 -0.000127031 82 6 -0.000291145 -0.000096398 -0.000244275 83 8 0.000125856 0.000090321 0.000075159 84 8 0.000148653 0.000076422 0.000137117 85 6 0.000069974 -0.000073349 -0.000004488 86 1 -0.000001879 0.000006517 -0.000015475 87 1 -0.000003780 0.000003780 0.000001856 88 1 -0.000010612 0.000001865 -0.000002508 89 6 -0.000039584 0.000189459 -0.000085230 90 1 -0.000053514 0.000016214 0.000055324 91 1 -0.000001985 -0.000026288 -0.000010334 92 1 0.000019468 0.000029694 -0.000009257 93 19 -0.000243109 -0.000169981 0.000047630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821739 RMS 0.000321279 Leave Link 716 at Thu Oct 23 11:52:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003498155 RMS 0.000368145 Search for a local minimum. Step number 59 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36814D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 DE= -4.84D-05 DEPred=-3.99D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.3675D+00 3.5521D-01 Trust test= 1.21D+00 RLast= 1.18D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 ITU= 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 ITU= 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00115 0.00218 0.00291 0.00336 0.00357 Eigenvalues --- 0.00378 0.00433 0.00473 0.00559 0.00604 Eigenvalues --- 0.00671 0.00820 0.00968 0.01068 0.01119 Eigenvalues --- 0.01277 0.01349 0.01397 0.01485 0.01501 Eigenvalues --- 0.01530 0.01537 0.01548 0.01566 0.01579 Eigenvalues --- 0.01626 0.01673 0.01710 0.01757 0.01801 Eigenvalues --- 0.01922 0.01999 0.02036 0.02188 0.02233 Eigenvalues --- 0.02391 0.02701 0.02797 0.02839 0.03103 Eigenvalues --- 0.03165 0.03491 0.03511 0.03540 0.03720 Eigenvalues --- 0.03733 0.03892 0.04030 0.04085 0.04386 Eigenvalues --- 0.04410 0.04443 0.04485 0.04563 0.04744 Eigenvalues --- 0.04809 0.04878 0.04926 0.05007 0.05054 Eigenvalues --- 0.05111 0.05267 0.05317 0.05371 0.05470 Eigenvalues --- 0.05577 0.05671 0.05757 0.05788 0.05834 Eigenvalues --- 0.05974 0.06112 0.06196 0.06329 0.06384 Eigenvalues --- 0.06463 0.06578 0.06629 0.06690 0.06773 Eigenvalues --- 0.06911 0.07109 0.07194 0.07315 0.07373 Eigenvalues --- 0.07471 0.07525 0.07622 0.07730 0.07865 Eigenvalues --- 0.08237 0.08268 0.08669 0.08940 0.09146 Eigenvalues --- 0.09315 0.09574 0.10151 0.10178 0.10245 Eigenvalues --- 0.10317 0.10343 0.10370 0.10472 0.10779 Eigenvalues --- 0.10783 0.10825 0.10871 0.11520 0.12053 Eigenvalues --- 0.12283 0.12415 0.13690 0.14306 0.14611 Eigenvalues --- 0.15039 0.15319 0.15472 0.15631 0.15828 Eigenvalues --- 0.15843 0.15877 0.15941 0.15964 0.15983 Eigenvalues --- 0.15996 0.16001 0.16008 0.16018 0.16024 Eigenvalues --- 0.16029 0.16053 0.16074 0.16105 0.16144 Eigenvalues --- 0.16217 0.16291 0.16376 0.16661 0.16875 Eigenvalues --- 0.17089 0.17699 0.18010 0.18313 0.18582 Eigenvalues --- 0.19086 0.19454 0.19693 0.19713 0.19881 Eigenvalues --- 0.20729 0.21120 0.21264 0.21942 0.22733 Eigenvalues --- 0.23155 0.23236 0.23560 0.23901 0.24267 Eigenvalues --- 0.24490 0.24553 0.24788 0.24869 0.24978 Eigenvalues --- 0.25004 0.25072 0.25192 0.25694 0.25766 Eigenvalues --- 0.25983 0.26186 0.26361 0.26536 0.26609 Eigenvalues --- 0.26764 0.27152 0.27243 0.27553 0.28236 Eigenvalues --- 0.28538 0.28913 0.29483 0.29654 0.30407 Eigenvalues --- 0.30929 0.31229 0.31346 0.31453 0.31506 Eigenvalues --- 0.31533 0.31598 0.31616 0.31648 0.31717 Eigenvalues --- 0.31741 0.31814 0.31850 0.31955 0.31998 Eigenvalues --- 0.32008 0.32087 0.32144 0.32266 0.32822 Eigenvalues --- 0.33333 0.33470 0.33573 0.33703 0.33981 Eigenvalues --- 0.34067 0.34164 0.34187 0.34222 0.34239 Eigenvalues --- 0.34319 0.34376 0.34394 0.34461 0.36254 Eigenvalues --- 0.36947 0.38408 0.38597 0.39394 0.39883 Eigenvalues --- 0.40230 0.40868 0.41069 0.41481 0.42299 Eigenvalues --- 0.42620 0.42758 0.43237 0.43434 0.43671 Eigenvalues --- 0.43779 0.44075 0.44382 0.44578 0.44643 Eigenvalues --- 0.45228 0.45299 0.45657 0.45799 0.46036 Eigenvalues --- 0.46402 0.46563 0.47729 0.49770 0.51161 Eigenvalues --- 0.52175 0.52850 0.54497 0.55399 0.56120 Eigenvalues --- 0.56927 0.57100 0.57632 0.57781 0.57882 Eigenvalues --- 0.58019 0.58217 0.58780 0.64674 0.77458 Eigenvalues --- 0.95555 0.97431 0.98275 1.01343 1.02732 Eigenvalues --- 1.60651 1.79322 5.73953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-4.23665722D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.08D-04 SmlDif= 1.00D-05 RMS Error= 0.3911927600D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.51870 -0.13926 -0.40241 -0.08409 0.10706 Iteration 1 RMS(Cart)= 0.01540034 RMS(Int)= 0.00022728 Iteration 2 RMS(Cart)= 0.00042169 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000649 ITry= 1 IFail=0 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53316 -0.00006 -0.00003 0.00030 0.00027 2.53343 R2 2.57796 -0.00004 0.00118 0.00058 0.00176 2.57972 R3 2.83150 -0.00017 -0.00076 0.00006 -0.00070 2.83079 R4 2.89513 -0.00015 -0.00025 -0.00087 -0.00113 2.89400 R5 2.06040 0.00004 0.00015 0.00015 0.00030 2.06070 R6 2.74174 0.00056 -0.00074 -0.00005 -0.00081 2.74093 R7 2.64138 0.00006 0.00046 -0.00059 -0.00013 2.64124 R8 2.89993 0.00006 -0.00017 0.00046 0.00030 2.90023 R9 2.08218 0.00002 -0.00024 -0.00022 -0.00047 2.08171 R10 2.66869 -0.00015 0.00033 0.00060 0.00093 2.66962 R11 2.83845 -0.00050 -0.00014 0.00012 -0.00002 2.83844 R12 2.07510 0.00002 -0.00004 0.00005 0.00001 2.07512 R13 2.70091 -0.00017 0.00000 -0.00045 -0.00045 2.70047 R14 2.04577 -0.00006 0.00014 -0.00021 -0.00007 2.04570 R15 2.72035 0.00009 0.00070 0.00069 0.00139 2.72173 R16 1.83695 0.00006 -0.00050 -0.00030 -0.00080 1.83615 R17 1.83591 -0.00005 -0.00010 -0.00005 -0.00015 1.83575 R18 2.51480 -0.00030 0.00009 -0.00038 -0.00029 2.51451 R19 2.31709 -0.00019 -0.00001 0.00029 0.00027 2.31736 R20 2.73058 0.00031 -0.00058 0.00027 -0.00031 2.73027 R21 2.06450 -0.00007 0.00021 -0.00018 0.00003 2.06453 R22 2.06096 0.00004 -0.00009 0.00008 -0.00001 2.06095 R23 2.06092 -0.00005 0.00014 -0.00005 0.00009 2.06101 R24 2.90361 0.00064 -0.00036 -0.00002 -0.00038 2.90322 R25 2.07582 -0.00012 0.00002 -0.00035 -0.00033 2.07549 R26 2.68055 0.00044 0.00012 0.00070 0.00081 2.68136 R27 2.89034 0.00009 0.00054 -0.00001 0.00053 2.89087 R28 2.92267 0.00078 -0.00080 0.00098 0.00018 2.92285 R29 2.06752 -0.00015 0.00024 -0.00004 0.00020 2.06772 R30 2.70606 -0.00085 0.00097 -0.00117 -0.00021 2.70586 R31 2.63670 0.00141 -0.00125 0.00097 -0.00028 2.63642 R32 2.93384 -0.00002 0.00047 0.00002 0.00049 2.93433 R33 2.07867 0.00015 -0.00010 0.00024 0.00014 2.07882 R34 2.67461 -0.00030 0.00104 -0.00026 0.00078 2.67539 R35 2.89864 0.00003 0.00036 -0.00036 0.00000 2.89863 R36 2.07775 0.00001 0.00005 0.00024 0.00028 2.07803 R37 2.68332 0.00016 -0.00041 -0.00022 -0.00063 2.68269 R38 2.06745 0.00001 0.00001 -0.00008 -0.00007 2.06738 R39 2.72183 0.00022 0.00139 -0.00021 0.00119 2.72301 R40 1.85309 0.00013 -0.00022 0.00015 -0.00007 1.85302 R41 1.83477 -0.00014 -0.00003 0.00005 0.00001 1.83479 R42 2.54719 0.00016 -0.00045 -0.00002 -0.00047 2.54672 R43 2.28320 -0.00020 0.00009 0.00000 0.00010 2.28330 R44 2.73653 0.00022 -0.00014 0.00075 0.00061 2.73713 R45 2.91434 0.00051 -0.00063 -0.00010 -0.00073 2.91361 R46 2.08183 -0.00014 0.00026 -0.00026 0.00000 2.08183 R47 2.68625 0.00012 -0.00042 0.00023 -0.00019 2.68606 R48 2.89505 -0.00010 0.00018 0.00022 0.00040 2.89546 R49 2.90900 0.00010 0.00010 -0.00006 0.00003 2.90904 R50 2.05366 -0.00002 0.00002 -0.00010 -0.00008 2.05357 R51 2.73457 -0.00039 -0.00019 -0.00020 -0.00039 2.73419 R52 2.65707 -0.00016 0.00043 -0.00032 0.00011 2.65717 R53 2.94885 -0.00008 -0.00008 -0.00008 -0.00016 2.94870 R54 2.08076 0.00000 0.00014 0.00002 0.00015 2.08091 R55 2.67947 -0.00005 0.00008 0.00002 0.00010 2.67958 R56 2.89525 0.00007 -0.00065 0.00096 0.00032 2.89557 R57 2.07426 0.00002 0.00018 0.00007 0.00025 2.07450 R58 2.69839 -0.00029 -0.00031 -0.00051 -0.00082 2.69756 R59 2.05769 0.00008 -0.00010 0.00005 -0.00004 2.05765 R60 2.71605 -0.00071 0.00182 0.00021 0.00203 2.71808 R61 1.84020 -0.00006 -0.00003 -0.00004 -0.00007 1.84014 R62 1.83403 -0.00007 0.00003 0.00002 0.00005 1.83408 R63 2.59807 -0.00023 -0.00005 -0.00007 -0.00013 2.59794 R64 2.27091 0.00013 -0.00006 0.00010 0.00004 2.27095 R65 6.54835 0.00010 0.00234 0.00156 0.00389 6.55224 R66 2.73783 -0.00005 -0.00025 -0.00029 -0.00054 2.73729 R67 2.06733 0.00002 -0.00002 0.00005 0.00003 2.06736 R68 2.06135 0.00002 0.00003 0.00000 0.00002 2.06137 R69 2.06416 0.00010 0.00010 0.00012 0.00022 2.06438 R70 2.90588 0.00009 0.00002 0.00007 0.00009 2.90596 R71 2.08071 -0.00007 0.00020 -0.00011 0.00009 2.08081 R72 2.69717 0.00005 -0.00112 -0.00020 -0.00132 2.69585 R73 2.89415 0.00003 -0.00008 -0.00017 -0.00025 2.89390 R74 2.89940 -0.00010 0.00017 -0.00038 -0.00020 2.89919 R75 2.07042 0.00001 -0.00001 -0.00002 -0.00004 2.07038 R76 2.66608 0.00001 -0.00057 0.00014 -0.00044 2.66564 R77 2.67426 -0.00008 0.00057 -0.00006 0.00051 2.67477 R78 2.90379 0.00015 0.00024 -0.00041 -0.00016 2.90363 R79 2.05924 0.00001 0.00003 -0.00006 -0.00003 2.05921 R80 2.69437 -0.00014 0.00014 0.00050 0.00065 2.69502 R81 2.90796 0.00019 -0.00082 -0.00011 -0.00093 2.90703 R82 2.07527 0.00005 0.00005 0.00014 0.00019 2.07546 R83 2.69011 -0.00045 0.00023 -0.00062 -0.00039 2.68971 R84 2.07089 0.00013 -0.00027 0.00007 -0.00020 2.07069 R85 1.83492 -0.00002 -0.00004 0.00000 -0.00003 1.83489 R86 1.84017 -0.00008 0.00004 0.00003 0.00008 1.84024 R87 1.84574 -0.00005 0.00007 0.00013 0.00020 1.84594 R88 2.52013 0.00017 -0.00051 -0.00001 -0.00053 2.51960 R89 2.29176 -0.00009 0.00009 -0.00007 0.00002 2.29178 R90 2.72815 0.00008 0.00021 0.00040 0.00061 2.72876 R91 2.06462 0.00001 -0.00003 -0.00003 -0.00006 2.06456 R92 2.05839 0.00000 -0.00002 -0.00002 -0.00004 2.05835 R93 2.06446 -0.00001 -0.00002 -0.00005 -0.00007 2.06439 R94 2.06012 0.00000 -0.00001 -0.00005 -0.00006 2.06006 R95 2.06218 0.00000 0.00015 -0.00002 0.00014 2.06232 R96 2.06399 -0.00001 -0.00009 -0.00015 -0.00025 2.06374 A1 2.17920 0.00038 -0.00040 -0.00099 -0.00144 2.17776 A2 2.18528 -0.00098 0.00089 0.00151 0.00242 2.18770 A3 1.91256 0.00060 -0.00033 -0.00040 -0.00072 1.91185 A4 1.94125 0.00000 -0.00101 -0.00098 -0.00198 1.93927 A5 1.94436 -0.00026 0.00000 -0.00197 -0.00203 1.94234 A6 1.89441 -0.00092 -0.00096 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-0.00310 0.00252 -0.00058 3.06252 D108 -1.16610 -0.00005 -0.00324 0.00203 -0.00121 -1.16731 D109 -1.20174 0.00031 0.00170 0.00834 0.01004 -1.19170 D110 2.82321 0.00002 0.00066 0.00770 0.00836 2.83157 D111 0.84536 -0.00010 0.00094 0.00837 0.00932 0.85468 D112 1.86876 0.00037 0.00035 -0.00244 -0.00208 1.86668 D113 -2.43369 0.00022 0.00092 -0.00227 -0.00136 -2.43504 D114 -0.29269 -0.00014 0.00036 -0.00303 -0.00267 -0.29536 D115 3.08257 0.00001 0.00139 0.00193 0.00332 3.08589 D116 -0.06743 -0.00004 0.00272 -0.00010 0.00262 -0.06481 D117 -3.06858 -0.00007 -0.00983 -0.00483 -0.01467 -3.08324 D118 -0.98532 -0.00002 -0.01022 -0.00476 -0.01498 -1.00029 D119 1.12499 -0.00003 -0.01037 -0.00488 -0.01525 1.10974 D120 2.76559 -0.00008 0.00131 0.00138 0.00269 2.76828 D121 0.77607 0.00012 0.00129 0.00126 0.00256 0.77862 D122 -1.35298 0.00012 0.00085 0.00179 0.00264 -1.35034 D123 0.68799 -0.00001 0.00094 0.00193 0.00288 0.69086 D124 -1.30154 0.00019 0.00092 0.00182 0.00274 -1.29880 D125 2.85261 0.00019 0.00048 0.00234 0.00282 2.85542 D126 -1.48736 0.00006 -0.00009 0.00037 0.00027 -1.48708 D127 2.80631 0.00026 -0.00012 0.00025 0.00014 2.80644 D128 0.67727 0.00027 -0.00056 0.00078 0.00022 0.67748 D129 0.71826 -0.00025 -0.00088 -0.00227 -0.00315 0.71511 D130 -1.32994 -0.00020 -0.00119 -0.00142 -0.00261 -1.33254 D131 2.91507 -0.00005 -0.00040 -0.00034 -0.00074 2.91433 D132 2.33475 0.00026 -0.00014 -0.00236 -0.00250 2.33225 D133 -0.78886 0.00027 -0.00399 -0.00026 -0.00425 -0.79311 D134 1.48281 -0.00017 -0.00026 -0.00093 -0.00118 1.48163 D135 -1.90102 0.00015 -0.00106 -0.00349 -0.00455 -1.90557 D136 1.25856 0.00016 -0.00491 -0.00139 -0.00631 1.25225 D137 -2.75295 -0.00028 -0.00119 -0.00206 -0.00324 -2.75619 D138 0.18296 -0.00023 -0.00130 -0.00437 -0.00567 0.17729 D139 -2.94064 -0.00022 -0.00515 -0.00227 -0.00742 -2.94807 D140 -0.66897 -0.00066 -0.00142 -0.00294 -0.00436 -0.67333 D141 1.21695 0.00017 -0.00164 -0.00292 -0.00456 1.21239 D142 -0.86399 -0.00016 -0.00187 -0.00349 -0.00536 -0.86935 D143 -2.97719 -0.00011 -0.00209 -0.00336 -0.00545 -2.98264 D144 -0.89240 0.00026 -0.00190 -0.00273 -0.00463 -0.89703 D145 -2.97333 -0.00008 -0.00213 -0.00330 -0.00543 -2.97876 D146 1.19665 -0.00002 -0.00235 -0.00317 -0.00552 1.19113 D147 -2.93498 0.00037 -0.00183 -0.00333 -0.00516 -2.94013 D148 1.26727 0.00003 -0.00206 -0.00390 -0.00596 1.26132 D149 -0.84593 0.00009 -0.00228 -0.00377 -0.00605 -0.85198 D150 0.35982 0.00016 0.00124 0.00313 0.00436 0.36418 D151 -1.76710 -0.00022 0.00077 0.00356 0.00433 -1.76277 D152 2.44103 -0.00066 0.00075 0.00264 0.00338 2.44441 D153 -2.25494 -0.00108 -0.00621 -0.00796 -0.01418 -2.26912 D154 -0.13473 -0.00078 -0.00595 -0.00846 -0.01441 -0.14914 D155 1.90724 -0.00075 -0.00566 -0.00724 -0.01290 1.89434 D156 0.28389 -0.00059 0.00218 0.00194 0.00413 0.28801 D157 2.32810 -0.00046 0.00179 0.00151 0.00330 2.33140 D158 -1.83139 -0.00037 0.00254 0.00157 0.00411 -1.82728 D159 2.34622 -0.00018 0.00235 0.00246 0.00481 2.35103 D160 -1.89275 -0.00005 0.00196 0.00202 0.00398 -1.88877 D161 0.23095 0.00004 0.00271 0.00208 0.00479 0.23574 D162 -1.84069 -0.00023 0.00237 0.00264 0.00501 -1.83568 D163 0.20352 -0.00010 0.00198 0.00221 0.00419 0.20771 D164 2.32722 -0.00001 0.00273 0.00227 0.00500 2.33222 D165 0.85751 -0.00002 -0.00910 -0.00403 -0.01313 0.84439 D166 3.00727 0.00011 -0.00951 -0.00465 -0.01416 2.99310 D167 -1.20905 0.00002 -0.00938 -0.00413 -0.01351 -1.22255 D168 -1.30251 -0.00121 -0.00222 -0.00248 -0.00470 -1.30721 D169 0.72161 0.00007 -0.00190 -0.00149 -0.00339 0.71822 D170 2.84338 -0.00023 -0.00131 -0.00177 -0.00308 2.84031 D171 2.95989 -0.00101 -0.00221 -0.00240 -0.00461 2.95527 D172 -1.29918 0.00027 -0.00189 -0.00141 -0.00331 -1.30249 D173 0.82259 -0.00002 -0.00130 -0.00169 -0.00299 0.81960 D174 0.87674 -0.00101 -0.00200 -0.00215 -0.00415 0.87259 D175 2.90085 0.00028 -0.00168 -0.00116 -0.00284 2.89801 D176 -1.26056 -0.00002 -0.00109 -0.00143 -0.00253 -1.26308 D177 -1.30644 0.00005 0.01079 0.00544 0.01623 -1.29021 D178 2.82728 -0.00002 0.01093 0.00496 0.01590 2.84318 D179 0.77174 -0.00009 0.01158 0.00555 0.01713 0.78886 D180 -3.03934 -0.00087 0.00358 0.00490 0.00848 -3.03087 D181 -0.98872 -0.00095 0.00444 0.00573 0.01017 -0.97855 D182 1.18474 -0.00079 0.00508 0.00591 0.01099 1.19573 D183 1.17402 -0.00009 0.00388 0.00600 0.00988 1.18390 D184 -1.98562 -0.00008 0.00772 0.00390 0.01163 -1.97399 D185 2.31454 -0.00005 0.00526 0.00680 0.01205 2.32659 D186 1.25680 -0.00006 -0.00571 -0.00066 -0.00637 1.25042 D187 -2.96626 -0.00010 -0.00508 -0.00105 -0.00613 -2.97239 D188 -0.88256 -0.00008 -0.00567 -0.00118 -0.00685 -0.88942 D189 -3.03650 -0.00021 0.00263 0.00139 0.00402 -3.03248 D190 1.10715 0.00013 0.00172 -0.00023 0.00149 1.10864 D191 -0.97487 -0.00007 0.00082 0.00075 0.00157 -0.97330 D192 1.13927 -0.00029 0.00212 0.00172 0.00384 1.14311 D193 -1.00026 0.00005 0.00121 0.00010 0.00131 -0.99895 D194 -3.08228 -0.00015 0.00031 0.00108 0.00139 -3.08089 D195 -1.00474 -0.00018 -0.00033 0.00008 -0.00025 -1.00499 D196 3.13891 0.00016 -0.00125 -0.00154 -0.00278 3.13613 D197 1.05689 -0.00004 -0.00215 -0.00056 -0.00270 1.05419 D198 0.97843 -0.00001 -0.00108 0.00176 0.00068 0.97911 D199 -1.10998 -0.00002 -0.00069 0.00240 0.00171 -1.10827 D200 3.13700 0.00006 -0.00103 0.00248 0.00146 3.13845 D201 2.68109 0.00004 -0.02448 -0.01492 -0.03940 2.64169 D202 -0.51232 -0.00009 -0.02385 -0.01650 -0.04036 -0.55269 D203 -1.55707 0.00006 -0.02724 -0.01609 -0.04333 -1.60040 D204 1.53270 -0.00007 -0.02662 -0.01768 -0.04429 1.48841 D205 0.51304 0.00005 -0.02586 -0.01577 -0.04164 0.47140 D206 -2.68038 -0.00008 -0.02524 -0.01736 -0.04260 -2.72297 D207 2.98995 0.00001 -0.00107 0.00047 -0.00060 2.98935 D208 0.93481 -0.00005 -0.00181 -0.00005 -0.00186 0.93294 D209 -1.10330 0.00006 -0.00174 -0.00016 -0.00189 -1.10520 D210 0.96476 0.00009 -0.00168 0.00051 -0.00116 0.96359 D211 -1.09038 0.00003 -0.00242 -0.00001 -0.00243 -1.09281 D212 -3.12849 0.00014 -0.00234 -0.00012 -0.00246 -3.13095 D213 -1.19155 0.00003 -0.00172 0.00064 -0.00108 -1.19263 D214 3.03650 -0.00003 -0.00246 0.00011 -0.00235 3.03415 D215 0.99839 0.00009 -0.00239 0.00001 -0.00238 0.99601 D216 -0.94532 -0.00004 0.00110 -0.00192 -0.00082 -0.94613 D217 -3.04102 0.00005 0.00062 -0.00168 -0.00105 -3.04208 D218 1.13301 0.00007 0.00103 -0.00215 -0.00112 1.13190 D219 -2.97288 0.00001 0.00100 0.00006 0.00107 -2.97181 D220 -0.86814 0.00001 0.00062 -0.00003 0.00059 -0.86754 D221 1.17644 -0.00002 0.00048 0.00047 0.00095 1.17739 D222 -1.04259 -0.00002 0.00191 0.00113 0.00304 -1.03956 D223 0.97787 -0.00004 0.00134 0.00094 0.00229 0.98015 D224 3.09254 -0.00002 0.00079 0.00076 0.00154 3.09408 D225 1.00946 0.00003 0.00279 0.00163 0.00442 1.01388 D226 3.02992 0.00001 0.00223 0.00144 0.00367 3.03359 D227 -1.13859 0.00003 0.00167 0.00126 0.00292 -1.13567 D228 3.05369 0.00010 0.00291 0.00156 0.00447 3.05816 D229 -1.20904 0.00008 0.00234 0.00138 0.00372 -1.20532 D230 0.90564 0.00011 0.00179 0.00119 0.00298 0.90861 D231 -0.80825 -0.00005 0.00236 0.00189 0.00424 -0.80400 D232 1.34697 -0.00002 0.00193 0.00168 0.00361 1.35059 D233 -2.86783 0.00006 0.00217 0.00172 0.00388 -2.86394 D234 -0.99378 -0.00012 -0.00202 -0.00249 -0.00451 -0.99829 D235 1.04668 -0.00009 -0.00166 -0.00162 -0.00328 1.04340 D236 3.12057 -0.00020 -0.00167 -0.00281 -0.00448 3.11609 D237 -3.04190 -0.00002 -0.00145 -0.00230 -0.00375 -3.04565 D238 -1.00144 0.00001 -0.00109 -0.00143 -0.00252 -1.00396 D239 1.07245 -0.00010 -0.00110 -0.00262 -0.00372 1.06873 D240 1.16303 -0.00016 -0.00095 -0.00227 -0.00322 1.15982 D241 -3.07970 -0.00013 -0.00059 -0.00140 -0.00198 -3.08168 D242 -1.00580 -0.00024 -0.00059 -0.00259 -0.00318 -1.00899 D243 -1.50529 0.00007 -0.00542 -0.00064 -0.00605 -1.51134 D244 2.65767 0.00016 -0.00681 -0.00138 -0.00819 2.64947 D245 0.60737 0.00002 -0.00613 -0.00108 -0.00721 0.60017 D246 3.09260 -0.00004 -0.00119 -0.00120 -0.00239 3.09021 D247 0.00456 0.00009 -0.00173 0.00049 -0.00124 0.00332 D248 1.06329 0.00002 -0.00105 0.00064 -0.00041 1.06288 D249 -3.13374 0.00001 -0.00080 0.00067 -0.00013 -3.13387 D250 -1.04455 0.00001 -0.00093 0.00072 -0.00021 -1.04476 Item Value Threshold Converged? Maximum Force 0.003498 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.137896 0.001800 NO RMS Displacement 0.015463 0.001200 NO Predicted change in Energy=-3.948577D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:52:30 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.328763 -0.012532 2.287045 2 6 0 -4.315317 -0.491863 0.129390 3 6 0 -5.586608 0.162733 0.677693 4 6 0 -5.792490 -0.214616 2.151000 5 6 0 -4.512543 -0.033774 2.915945 6 1 0 -6.430253 -0.225684 0.085322 7 1 0 -6.558043 0.456358 2.562770 8 1 0 -4.565096 0.091895 3.989877 9 1 0 -4.417014 -1.576942 0.091980 10 8 0 -3.159779 -0.158921 0.940350 11 8 0 -4.024673 0.073916 -1.115177 12 8 0 -5.502125 1.571039 0.605179 13 1 0 -5.229874 1.785296 -0.302608 14 8 0 -6.172403 -1.585646 2.285383 15 1 0 -7.116895 -1.661276 2.071120 16 6 0 -2.015737 0.327877 2.922705 17 8 0 -1.703025 -0.087401 4.147578 18 8 0 -1.202694 1.021411 2.321232 19 6 0 -2.377921 -1.143059 4.866983 20 1 0 -3.058097 -0.701506 5.599067 21 1 0 -2.923615 -1.804700 4.193282 22 1 0 -1.590255 -1.690111 5.386418 23 6 0 -2.597900 0.085288 -2.988996 24 6 0 -1.286653 -1.303564 -1.428458 25 6 0 -2.124219 -2.524578 -1.875574 26 6 0 -3.537415 -2.120798 -2.376540 27 6 0 -3.815661 -0.612407 -2.364049 28 1 0 -2.437268 -0.307592 -4.001967 29 1 0 -2.247122 -3.133410 -0.967634 30 1 0 -3.537474 -2.378533 -3.445558 31 1 0 -4.695424 -0.423505 -2.986294 32 1 0 -1.586539 -1.078405 -0.400534 33 8 0 -1.432211 -0.108423 -2.203524 34 8 0 0.082602 -1.553374 -1.332884 35 8 0 -1.519358 -3.289550 -2.901889 36 1 0 -0.709681 -3.702625 -2.534031 37 8 0 -4.597109 -2.790593 -1.710402 38 1 0 -4.567820 -3.728058 -1.961401 39 6 0 -2.898400 1.575709 -3.158059 40 8 0 -2.120489 2.390972 -2.418866 41 8 0 -3.776005 1.956903 -3.895906 42 6 0 1.778001 -0.386676 -2.631407 43 6 0 2.650966 -1.111882 -0.481294 44 6 0 3.000403 -2.386244 -1.270999 45 6 0 1.876773 -2.806179 -2.268951 46 6 0 0.901773 -1.649901 -2.514408 47 1 0 2.634095 -0.641164 -3.276380 48 1 0 3.134080 -3.191819 -0.532243 49 1 0 2.383191 -3.031733 -3.216467 50 1 0 0.301500 -1.803302 -3.409817 51 1 0 1.846648 -1.317998 0.219786 52 8 0 2.237130 -0.020941 -1.336873 53 8 0 3.798681 -0.652876 0.188951 54 8 0 4.178961 -2.189812 -2.034582 55 1 0 4.833654 -1.798046 -1.429519 56 8 0 1.107824 -3.926474 -1.831477 57 1 0 1.646942 -4.727399 -1.930700 58 6 0 1.073744 0.783305 -3.326267 59 8 0 1.178621 2.015603 -2.725907 60 8 0 0.446042 0.624151 -4.338606 61 6 0 2.496138 2.617528 -2.722217 62 1 0 2.747849 2.943496 -3.735736 63 1 0 2.429499 3.485712 -2.065160 64 1 0 3.248589 1.922971 -2.341700 65 6 0 5.052788 0.271355 1.981341 66 6 0 4.278698 2.501573 1.538779 67 6 0 2.888135 1.971729 1.165508 68 6 0 2.616058 0.680540 1.952746 69 6 0 3.700704 -0.348740 1.591357 70 1 0 5.054400 0.412773 3.073337 71 1 0 2.888069 1.734566 0.101943 72 1 0 2.723700 0.885795 3.026299 73 1 0 3.548050 -1.273933 2.158285 74 1 0 4.573026 3.332387 0.888047 75 8 0 5.273742 1.523029 1.333552 76 8 0 4.178114 2.926369 2.885207 77 1 0 4.986481 3.410433 3.119789 78 8 0 1.868997 2.951581 1.352925 79 1 0 2.020380 3.358146 2.224764 80 8 0 1.313151 0.165961 1.700700 81 1 0 0.665041 0.579540 2.303276 82 6 0 6.205369 -0.686370 1.665962 83 8 0 7.344104 -0.045858 1.399949 84 8 0 6.076486 -1.891075 1.719403 85 6 0 8.490035 -0.890651 1.158516 86 1 0 8.312190 -1.531799 0.291975 87 1 0 9.316431 -0.206597 0.969915 88 1 0 8.692006 -1.514264 2.032426 89 6 0 -2.359488 3.802820 -2.636836 90 1 0 -1.623458 4.322371 -2.023058 91 1 0 -2.220816 4.047442 -3.691320 92 1 0 -3.374588 4.066182 -2.332109 93 19 0 -0.277654 1.576373 -0.233225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0781903 0.0383351 0.0343056 Leave Link 202 at Thu Oct 23 11:52:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9429.8166252468 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:52:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 793 793 805 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:52:33 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:52:33 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000433 0.002393 0.002238 Rot= 1.000000 0.000191 0.000216 0.000099 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84112351571 Leave Link 401 at Thu Oct 23 11:52:53 2014, MaxMem= 1048576000 cpu: 160.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06791229815 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06791229815 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.42D-05 MaxDP=1.33D-02 OVMax= 1.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.42D-05 CP: 1.00D+00 E= -3496.07156965565 Delta-E= -0.003657357498 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07156965565 IErMin= 2 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.677D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.675D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.38D-03 DE=-3.66D-03 OVMax= 2.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 1.07D+00 E= -3496.07159241707 Delta-E= -0.000022761424 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07159241707 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 3.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.466D-01 0.584D+00 0.463D+00 Coeff-En: 0.000D+00 0.245D+00 0.755D+00 Coeff: -0.466D-01 0.584D+00 0.463D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=9.93D-04 DE=-2.28D-05 OVMax= 2.16D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 1.09D+00 4.40D-01 E= -3496.07162104951 Delta-E= -0.000028632436 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07162104951 IErMin= 4 ErrMin= 6.04D-05 ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-06 BMatP= 3.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.176D+00 0.293D+00 0.547D+00 Coeff: -0.155D-01 0.176D+00 0.293D+00 0.547D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.66D-04 DE=-2.86D-05 OVMax= 8.97D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.09D+00 5.43D-01 6.32D-01 E= -3496.07162597539 Delta-E= -0.000004925885 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07162597539 IErMin= 5 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 6.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.633D-01 0.148D+00 0.340D+00 0.455D+00 Coeff: -0.591D-02 0.633D-01 0.148D+00 0.340D+00 0.455D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=1.18D-04 DE=-4.93D-06 OVMax= 2.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 1.00D+00 1.09D+00 5.54D-01 7.03D-01 5.95D-01 E= -3496.07162651970 Delta-E= -0.000000544305 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07162651970 IErMin= 6 ErrMin= 5.59D-06 ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 7.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-04-0.351D-02 0.213D-01 0.744D-01 0.231D+00 0.676D+00 Coeff: -0.495D-04-0.351D-02 0.213D-01 0.744D-01 0.231D+00 0.676D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=2.87D-05 DE=-5.44D-07 OVMax= 3.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 5.61D-01 7.14D-01 6.56D-01 CP: 7.24D-01 E= -3496.07162655079 Delta-E= -0.000000031088 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07162655079 IErMin= 7 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.894D-02-0.115D-02 0.141D-01 0.102D+00 0.424D+00 Coeff-Com: 0.469D+00 Coeff: 0.557D-03-0.894D-02-0.115D-02 0.141D-01 0.102D+00 0.424D+00 Coeff: 0.469D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.75D-05 DE=-3.11D-08 OVMax= 2.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.40D-08 CP: 1.00D+00 1.09D+00 5.61D-01 7.16D-01 6.69D-01 CP: 7.81D-01 5.45D-01 E= -3496.07162655876 Delta-E= -0.000000007976 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07162655876 IErMin= 8 ErrMin= 7.14D-07 ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.508D-02-0.350D-02-0.103D-02 0.322D-01 0.170D+00 Coeff-Com: 0.289D+00 0.518D+00 Coeff: 0.348D-03-0.508D-02-0.350D-02-0.103D-02 0.322D-01 0.170D+00 Coeff: 0.289D+00 0.518D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=4.69D-06 DE=-7.98D-09 OVMax= 6.57D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.09D+00 5.60D-01 7.17D-01 6.73D-01 CP: 7.95D-01 6.09D-01 6.54D-01 E= -3496.07162655926 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07162655926 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-04-0.996D-03-0.137D-02-0.241D-02 0.403D-03 0.185D-01 Coeff-Com: 0.693D-01 0.254D+00 0.663D+00 Coeff: 0.778D-04-0.996D-03-0.137D-02-0.241D-02 0.403D-03 0.185D-01 Coeff: 0.693D-01 0.254D+00 0.663D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.03D-06 DE=-5.00D-10 OVMax= 2.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.82D-09 CP: 1.00D+00 1.09D+00 5.60D-01 7.17D-01 6.74D-01 CP: 7.98D-01 6.25D-01 7.23D-01 7.91D-01 E= -3496.07162655981 Delta-E= -0.000000000546 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07162655981 IErMin=10 ErrMin= 6.95D-08 ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 8.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-05 0.493D-04-0.328D-03-0.113D-02-0.324D-02-0.836D-02 Coeff-Com: 0.581D-02 0.783D-01 0.350D+00 0.579D+00 Coeff: 0.230D-05 0.493D-04-0.328D-03-0.113D-02-0.324D-02-0.836D-02 Coeff: 0.581D-02 0.783D-01 0.350D+00 0.579D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=4.01D-07 DE=-5.46D-10 OVMax= 8.89D-07 SCF Done: E(RB3LYP) = -3496.07162656 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0075 KE= 3.470004836971D+03 PE=-2.703152786867D+04 EE= 1.063563477989D+04 Leave Link 502 at Thu Oct 23 11:57:57 2014, MaxMem= 1048576000 cpu: 2422.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:57:58 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:57:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:59:34 2014, MaxMem= 1048576000 cpu: 767.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.07836186D-02-2.94040156D-02 1.75406392D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166933 -0.000369568 -0.001486713 2 6 0.000201236 -0.000804164 -0.001108728 3 6 0.000300588 0.000536079 0.000051629 4 6 0.000095854 -0.000313435 0.000116169 5 6 0.000096629 0.000177831 0.000389228 6 1 -0.000048617 -0.000081536 -0.000071276 7 1 0.000005206 0.000042078 0.000032062 8 1 0.000021446 0.000045084 0.000019100 9 1 0.000016026 -0.000071294 0.000143140 10 8 0.000312324 0.000421193 0.000968698 11 8 -0.001641349 0.001290142 -0.000194976 12 8 -0.000056832 -0.000370685 0.000410697 13 1 0.000061237 -0.000003287 -0.000470348 14 8 -0.000104546 0.000120262 0.000020269 15 1 0.000016967 -0.000008803 -0.000057982 16 6 0.000021474 -0.000125088 0.000728699 17 8 0.000374358 0.000461351 -0.000220048 18 8 -0.000278395 -0.000174824 -0.000039316 19 6 -0.000435771 -0.000266093 0.000212222 20 1 -0.000052155 -0.000049242 -0.000113637 21 1 0.000052739 -0.000006432 -0.000076780 22 1 0.000023997 0.000093832 -0.000042613 23 6 0.000209427 0.000425432 -0.000239066 24 6 -0.000630137 0.001197728 -0.000494350 25 6 -0.000156165 -0.000489121 -0.000566977 26 6 0.000207378 0.000212417 -0.000052827 27 6 0.000689834 -0.000853408 0.000813768 28 1 -0.000133978 -0.000093755 0.000068709 29 1 -0.000165076 -0.000013872 0.000117756 30 1 -0.000056622 -0.000031321 0.000065320 31 1 0.000011973 0.000112130 0.000024766 32 1 0.000218562 -0.000003079 -0.000068431 33 8 -0.000007843 -0.000597823 0.000841854 34 8 0.001370325 -0.001015092 -0.000292057 35 8 -0.000461762 0.000243344 0.000556147 36 1 0.000179818 0.000004478 -0.000141465 37 8 -0.000091864 -0.000341670 -0.000061128 38 1 -0.000013566 0.000094777 0.000121025 39 6 -0.000105279 -0.000285178 -0.000440983 40 8 0.000090120 0.000192783 0.000178566 41 8 0.000218859 -0.000024075 0.000211319 42 6 0.000249665 -0.000123118 -0.000746580 43 6 0.000235565 0.000009016 0.000181821 44 6 -0.000030554 -0.000083312 0.000003363 45 6 0.000161314 -0.000267912 -0.000109023 46 6 -0.000869692 0.000608030 0.000761614 47 1 -0.000062299 -0.000015086 0.000135269 48 1 0.000011451 0.000054307 0.000037196 49 1 0.000011452 -0.000015721 0.000013147 50 1 -0.000018637 0.000000538 -0.000141069 51 1 -0.000091655 0.000015820 0.000003963 52 8 0.000195768 0.000214245 0.000244137 53 8 -0.000541583 0.000257309 0.000341344 54 8 -0.000029470 0.000138340 -0.000018514 55 1 -0.000015688 -0.000135301 -0.000015173 56 8 0.000256217 0.000190580 0.000179735 57 1 -0.000131623 0.000015711 -0.000100801 58 6 0.000721299 -0.000470837 0.000576425 59 8 0.000030204 -0.000020207 -0.000417197 60 8 -0.000510413 0.000443791 0.000111025 61 6 0.000087317 0.000173816 0.000137606 62 1 0.000038163 -0.000029754 -0.000014071 63 1 -0.000092755 0.000053637 -0.000069129 64 1 -0.000005129 -0.000149732 -0.000003255 65 6 0.000052040 -0.000315661 0.000485028 66 6 -0.000225475 0.000105554 0.000326915 67 6 -0.000120783 0.000044332 -0.000021985 68 6 -0.000446679 0.000135251 0.000058454 69 6 0.000319979 -0.000238803 -0.001085748 70 1 -0.000007882 0.000030100 -0.000120749 71 1 -0.000008187 0.000026693 0.000004518 72 1 -0.000008502 -0.000002959 0.000002775 73 1 -0.000069661 -0.000044593 0.000160606 74 1 -0.000003606 -0.000003848 -0.000026881 75 8 0.000219308 0.000069204 -0.000358754 76 8 0.000099044 -0.000013161 -0.000132467 77 1 -0.000005676 0.000001177 0.000001242 78 8 0.000350188 0.000009115 -0.000025385 79 1 -0.000053314 -0.000039709 -0.000072265 80 8 0.000174572 0.000105045 -0.000060449 81 1 0.000119437 0.000028828 -0.000075129 82 6 -0.000390113 -0.000202125 -0.000010089 83 8 0.000274565 0.000073768 -0.000028937 84 8 0.000172357 0.000123164 0.000041012 85 6 -0.000074764 0.000033199 0.000039131 86 1 0.000011301 -0.000004098 -0.000024796 87 1 0.000012730 -0.000004537 -0.000006746 88 1 0.000007318 -0.000011701 -0.000002733 89 6 0.000054424 0.000036936 -0.000134622 90 1 -0.000051189 0.000044218 0.000064397 91 1 -0.000012244 -0.000030328 0.000012182 92 1 0.000009249 0.000061360 0.000023762 93 19 -0.000186845 -0.000158678 0.000024442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641349 RMS 0.000334237 Leave Link 716 at Thu Oct 23 11:59:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002938499 RMS 0.000319673 Search for a local minimum. Step number 60 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31967D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 DE= -5.02D-05 DEPred=-3.95D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.3675D+00 4.5395D-01 Trust test= 1.27D+00 RLast= 1.51D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 ITU= 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 ITU= 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00087 0.00229 0.00289 0.00330 0.00355 Eigenvalues --- 0.00382 0.00408 0.00471 0.00557 0.00568 Eigenvalues --- 0.00672 0.00860 0.00993 0.01059 0.01115 Eigenvalues --- 0.01274 0.01347 0.01402 0.01485 0.01501 Eigenvalues --- 0.01530 0.01542 0.01548 0.01572 0.01603 Eigenvalues --- 0.01624 0.01665 0.01710 0.01740 0.01802 Eigenvalues --- 0.01930 0.01994 0.02033 0.02183 0.02232 Eigenvalues --- 0.02424 0.02704 0.02796 0.02850 0.03097 Eigenvalues --- 0.03164 0.03488 0.03503 0.03545 0.03719 Eigenvalues --- 0.03750 0.03892 0.04027 0.04090 0.04379 Eigenvalues --- 0.04408 0.04449 0.04508 0.04562 0.04739 Eigenvalues --- 0.04812 0.04896 0.04924 0.05000 0.05055 Eigenvalues --- 0.05109 0.05270 0.05318 0.05374 0.05474 Eigenvalues --- 0.05580 0.05688 0.05755 0.05796 0.05855 Eigenvalues --- 0.05973 0.06131 0.06192 0.06327 0.06393 Eigenvalues --- 0.06458 0.06579 0.06628 0.06694 0.06794 Eigenvalues --- 0.06912 0.07112 0.07199 0.07312 0.07438 Eigenvalues --- 0.07489 0.07536 0.07640 0.07732 0.07867 Eigenvalues --- 0.08239 0.08376 0.08643 0.08916 0.09139 Eigenvalues --- 0.09310 0.09556 0.10126 0.10166 0.10246 Eigenvalues --- 0.10319 0.10347 0.10369 0.10497 0.10781 Eigenvalues --- 0.10784 0.10825 0.10868 0.11532 0.12118 Eigenvalues --- 0.12235 0.12502 0.13717 0.14321 0.14653 Eigenvalues --- 0.15061 0.15376 0.15500 0.15638 0.15819 Eigenvalues --- 0.15844 0.15882 0.15938 0.15964 0.15986 Eigenvalues --- 0.15995 0.16001 0.16009 0.16018 0.16024 Eigenvalues --- 0.16030 0.16054 0.16079 0.16107 0.16135 Eigenvalues --- 0.16219 0.16295 0.16380 0.16664 0.16881 Eigenvalues --- 0.17050 0.17653 0.18015 0.18331 0.18543 Eigenvalues --- 0.19086 0.19447 0.19700 0.19718 0.19877 Eigenvalues --- 0.20756 0.21101 0.21295 0.21950 0.22713 Eigenvalues --- 0.23120 0.23321 0.23713 0.24032 0.24277 Eigenvalues --- 0.24470 0.24538 0.24855 0.24924 0.24993 Eigenvalues --- 0.25045 0.25127 0.25242 0.25684 0.25770 Eigenvalues --- 0.26015 0.26200 0.26252 0.26523 0.26610 Eigenvalues --- 0.26767 0.27117 0.27238 0.27629 0.28362 Eigenvalues --- 0.28629 0.29083 0.29497 0.29737 0.30639 Eigenvalues --- 0.30879 0.31268 0.31320 0.31464 0.31507 Eigenvalues --- 0.31559 0.31597 0.31628 0.31647 0.31716 Eigenvalues --- 0.31744 0.31774 0.31868 0.31960 0.32004 Eigenvalues --- 0.32058 0.32088 0.32161 0.32304 0.32560 Eigenvalues --- 0.33334 0.33466 0.33580 0.33695 0.34002 Eigenvalues --- 0.34049 0.34163 0.34190 0.34222 0.34239 Eigenvalues --- 0.34328 0.34373 0.34385 0.34461 0.36138 Eigenvalues --- 0.36583 0.38500 0.38943 0.39167 0.39719 Eigenvalues --- 0.40150 0.40854 0.41315 0.41614 0.42336 Eigenvalues --- 0.42766 0.42925 0.43234 0.43425 0.43631 Eigenvalues --- 0.43853 0.44034 0.44384 0.44524 0.44664 Eigenvalues --- 0.45190 0.45430 0.45642 0.45780 0.46046 Eigenvalues --- 0.46353 0.47193 0.47555 0.50757 0.51158 Eigenvalues --- 0.52164 0.52836 0.54660 0.54926 0.55765 Eigenvalues --- 0.56676 0.56933 0.57633 0.57761 0.57883 Eigenvalues --- 0.58019 0.58221 0.59098 0.65684 0.78847 Eigenvalues --- 0.95569 0.97442 0.98377 1.01399 1.02517 Eigenvalues --- 1.55599 1.81577 5.23556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-3.66401060D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.31D-05 SmlDif= 1.00D-05 RMS Error= 0.3748183529D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42349 -0.00160 -0.48817 -0.11857 0.18486 Iteration 1 RMS(Cart)= 0.01633739 RMS(Int)= 0.00022185 Iteration 2 RMS(Cart)= 0.00037778 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000651 ITry= 1 IFail=0 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53343 -0.00010 0.00013 0.00014 0.00027 2.53371 R2 2.57972 -0.00046 0.00083 -0.00070 0.00013 2.57984 R3 2.83079 -0.00009 -0.00044 0.00014 -0.00029 2.83050 R4 2.89400 -0.00007 -0.00099 -0.00022 -0.00122 2.89279 R5 2.06070 0.00007 0.00025 0.00008 0.00033 2.06103 R6 2.74093 0.00055 -0.00050 0.00091 0.00040 2.74133 R7 2.64124 -0.00030 -0.00031 -0.00082 -0.00113 2.64012 R8 2.90023 0.00000 0.00020 0.00014 0.00034 2.90057 R9 2.08171 0.00011 -0.00023 0.00017 -0.00006 2.08165 R10 2.66962 -0.00037 0.00054 -0.00040 0.00014 2.66976 R11 2.83844 -0.00036 -0.00011 -0.00010 -0.00021 2.83823 R12 2.07512 0.00003 -0.00002 0.00011 0.00009 2.07521 R13 2.70047 -0.00008 -0.00039 -0.00027 -0.00065 2.69981 R14 2.04570 0.00002 -0.00002 0.00003 0.00000 2.04570 R15 2.72173 -0.00029 0.00076 0.00025 0.00101 2.72274 R16 1.83615 0.00045 -0.00056 0.00044 -0.00011 1.83604 R17 1.83575 0.00000 -0.00009 -0.00003 -0.00012 1.83563 R18 2.51451 -0.00030 -0.00025 -0.00006 -0.00031 2.51420 R19 2.31736 -0.00027 0.00011 0.00002 0.00014 2.31750 R20 2.73027 0.00036 0.00001 0.00057 0.00058 2.73085 R21 2.06453 -0.00007 0.00003 -0.00019 -0.00015 2.06438 R22 2.06095 0.00003 -0.00005 -0.00002 -0.00007 2.06088 R23 2.06101 -0.00005 0.00005 -0.00002 0.00003 2.06104 R24 2.90322 0.00066 -0.00028 0.00030 0.00002 2.90325 R25 2.07549 -0.00005 -0.00034 -0.00004 -0.00038 2.07511 R26 2.68136 0.00035 0.00059 0.00007 0.00066 2.68202 R27 2.89087 -0.00003 0.00045 -0.00018 0.00026 2.89113 R28 2.92285 0.00051 -0.00013 0.00091 0.00078 2.92364 R29 2.06772 -0.00013 0.00006 -0.00023 -0.00018 2.06755 R30 2.70586 -0.00079 -0.00007 -0.00081 -0.00089 2.70497 R31 2.63642 0.00121 -0.00028 0.00097 0.00068 2.63711 R32 2.93433 -0.00018 0.00022 0.00007 0.00029 2.93462 R33 2.07882 0.00012 0.00004 0.00009 0.00014 2.07895 R34 2.67539 -0.00055 0.00053 -0.00048 0.00005 2.67544 R35 2.89863 -0.00004 0.00015 -0.00047 -0.00032 2.89831 R36 2.07803 -0.00006 0.00003 -0.00004 -0.00002 2.07802 R37 2.68269 0.00022 -0.00030 0.00009 -0.00022 2.68247 R38 2.06738 0.00000 -0.00004 -0.00007 -0.00011 2.06726 R39 2.72301 -0.00031 0.00084 -0.00086 -0.00002 2.72300 R40 1.85302 0.00009 -0.00007 0.00009 0.00002 1.85304 R41 1.83479 -0.00012 -0.00009 -0.00011 -0.00020 1.83459 R42 2.54672 0.00032 -0.00022 0.00024 0.00003 2.54675 R43 2.28330 -0.00030 0.00008 -0.00018 -0.00010 2.28320 R44 2.73713 0.00012 0.00050 0.00019 0.00069 2.73782 R45 2.91361 0.00038 -0.00060 0.00033 -0.00026 2.91335 R46 2.08183 -0.00012 0.00001 -0.00014 -0.00014 2.08170 R47 2.68606 0.00005 -0.00008 0.00014 0.00006 2.68612 R48 2.89546 -0.00030 0.00029 -0.00032 -0.00003 2.89543 R49 2.90904 0.00004 0.00012 -0.00010 0.00002 2.90906 R50 2.05357 0.00007 -0.00011 0.00011 0.00000 2.05357 R51 2.73419 -0.00033 -0.00028 -0.00039 -0.00067 2.73352 R52 2.65717 -0.00034 0.00006 -0.00027 -0.00022 2.65696 R53 2.94870 -0.00008 -0.00012 -0.00021 -0.00033 2.94836 R54 2.08091 -0.00002 0.00007 0.00000 0.00008 2.08099 R55 2.67958 -0.00002 0.00003 0.00011 0.00014 2.67972 R56 2.89557 0.00015 0.00017 0.00023 0.00040 2.89597 R57 2.07450 0.00000 0.00015 0.00000 0.00016 2.07466 R58 2.69756 -0.00021 -0.00056 -0.00044 -0.00100 2.69656 R59 2.05765 0.00013 -0.00005 0.00016 0.00011 2.05776 R60 2.71808 -0.00094 0.00114 -0.00030 0.00084 2.71892 R61 1.84014 -0.00007 0.00000 -0.00013 -0.00013 1.84001 R62 1.83408 -0.00008 0.00005 -0.00005 -0.00001 1.83407 R63 2.59794 -0.00012 -0.00035 0.00015 -0.00020 2.59774 R64 2.27095 0.00011 0.00008 0.00006 0.00014 2.27109 R65 6.55224 0.00006 0.00348 0.00506 0.00855 6.56079 R66 2.73729 0.00004 -0.00032 0.00012 -0.00020 2.73708 R67 2.06736 0.00001 0.00000 0.00005 0.00005 2.06741 R68 2.06137 0.00001 0.00003 -0.00006 -0.00003 2.06134 R69 2.06438 0.00009 0.00015 0.00013 0.00028 2.06466 R70 2.90596 0.00014 0.00000 0.00012 0.00012 2.90609 R71 2.08081 -0.00012 0.00006 -0.00025 -0.00019 2.08062 R72 2.69585 0.00019 -0.00088 0.00008 -0.00080 2.69505 R73 2.89390 0.00000 -0.00004 -0.00039 -0.00042 2.89348 R74 2.89919 -0.00002 -0.00008 0.00014 0.00006 2.89925 R75 2.07038 0.00001 -0.00004 -0.00002 -0.00006 2.07032 R76 2.66564 0.00007 -0.00035 0.00005 -0.00030 2.66534 R77 2.67477 -0.00013 0.00037 0.00010 0.00047 2.67524 R78 2.90363 0.00016 -0.00013 0.00004 -0.00008 2.90354 R79 2.05921 -0.00001 0.00006 -0.00015 -0.00009 2.05912 R80 2.69502 -0.00024 0.00028 -0.00002 0.00026 2.69528 R81 2.90703 0.00028 -0.00081 0.00077 -0.00004 2.90699 R82 2.07546 0.00000 0.00014 -0.00013 0.00001 2.07547 R83 2.68971 -0.00029 -0.00012 -0.00016 -0.00028 2.68944 R84 2.07069 0.00013 -0.00011 0.00009 -0.00001 2.07067 R85 1.83489 0.00000 -0.00001 0.00001 0.00000 1.83488 R86 1.84024 -0.00009 0.00007 -0.00001 0.00005 1.84029 R87 1.84594 -0.00011 0.00019 -0.00008 0.00011 1.84605 R88 2.51960 0.00025 -0.00039 0.00011 -0.00028 2.51932 R89 2.29178 -0.00014 0.00004 -0.00010 -0.00005 2.29172 R90 2.72876 -0.00005 0.00046 0.00001 0.00047 2.72922 R91 2.06456 0.00002 -0.00005 0.00002 -0.00002 2.06454 R92 2.05835 0.00001 -0.00003 0.00001 -0.00002 2.05833 R93 2.06439 0.00000 -0.00005 -0.00001 -0.00006 2.06434 R94 2.06006 0.00002 -0.00004 0.00003 -0.00001 2.06005 R95 2.06232 -0.00002 0.00010 0.00000 0.00010 2.06242 R96 2.06374 0.00002 -0.00019 -0.00004 -0.00023 2.06351 A1 2.17776 0.00054 -0.00054 0.00043 -0.00015 2.17761 A2 2.18770 -0.00120 0.00087 -0.00116 -0.00027 2.18743 A3 1.91185 0.00065 -0.00026 0.00070 0.00046 1.91231 A4 1.93927 0.00008 -0.00160 0.00011 -0.00149 1.93778 A5 1.94234 -0.00011 -0.00072 -0.00081 -0.00158 1.94075 A6 1.89484 -0.00068 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0.00201 0.00360 0.00560 2.35663 D160 -1.88877 -0.00003 0.00156 0.00357 0.00513 -1.88364 D161 0.23574 0.00002 0.00202 0.00480 0.00682 0.24256 D162 -1.83568 -0.00018 0.00210 0.00411 0.00621 -1.82947 D163 0.20771 -0.00006 0.00165 0.00409 0.00574 0.21345 D164 2.33222 -0.00002 0.00211 0.00532 0.00743 2.33965 D165 0.84439 0.00003 -0.00734 -0.00220 -0.00954 0.83484 D166 2.99310 0.00012 -0.00786 -0.00295 -0.01082 2.98228 D167 -1.22255 0.00005 -0.00740 -0.00256 -0.00996 -1.23251 D168 -1.30721 -0.00088 -0.00202 -0.00320 -0.00522 -1.31242 D169 0.71822 0.00008 -0.00135 -0.00230 -0.00365 0.71456 D170 2.84031 -0.00017 -0.00110 -0.00283 -0.00393 2.83638 D171 2.95527 -0.00073 -0.00199 -0.00342 -0.00541 2.94986 D172 -1.30249 0.00023 -0.00133 -0.00252 -0.00385 -1.30633 D173 0.81960 -0.00002 -0.00107 -0.00305 -0.00412 0.81548 D174 0.87259 -0.00076 -0.00165 -0.00404 -0.00569 0.86690 D175 2.89801 0.00020 -0.00098 -0.00314 -0.00412 2.89389 D176 -1.26308 -0.00005 -0.00073 -0.00367 -0.00440 -1.26748 D177 -1.29021 -0.00005 0.01068 0.00022 0.01090 -1.27931 D178 2.84318 -0.00004 0.01057 0.00124 0.01181 2.85499 D179 0.78886 -0.00015 0.01127 0.00120 0.01247 0.80133 D180 -3.03087 -0.00065 0.00282 0.00224 0.00506 -3.02580 D181 -0.97855 -0.00071 0.00378 0.00293 0.00671 -0.97184 D182 1.19573 -0.00063 0.00416 0.00323 0.00738 1.20311 D183 1.18390 -0.00010 0.00425 0.00333 0.00758 1.19148 D184 -1.97399 -0.00014 0.00648 0.00434 0.01082 -1.96317 D185 2.32659 -0.00006 0.00555 0.00484 0.01040 2.33699 D186 1.25042 -0.00008 -0.00880 -0.00679 -0.01558 1.23484 D187 -2.97239 -0.00009 -0.00849 -0.00679 -0.01528 -2.98767 D188 -0.88942 -0.00002 -0.00902 -0.00636 -0.01538 -0.90480 D189 -3.03248 -0.00023 0.00092 0.00240 0.00333 -3.02915 D190 1.10864 0.00010 -0.00002 0.00080 0.00078 1.10942 D191 -0.97330 -0.00005 -0.00009 0.00156 0.00147 -0.97183 D192 1.14311 -0.00030 0.00104 0.00182 0.00287 1.14598 D193 -0.99895 0.00003 0.00010 0.00022 0.00032 -0.99863 D194 -3.08089 -0.00012 0.00003 0.00098 0.00101 -3.07988 D195 -1.00499 -0.00018 -0.00144 0.00126 -0.00018 -1.00517 D196 3.13613 0.00015 -0.00238 -0.00035 -0.00273 3.13340 D197 1.05419 0.00000 -0.00245 0.00042 -0.00204 1.05215 D198 0.97911 0.00000 0.00059 0.00117 0.00176 0.98087 D199 -1.10827 -0.00002 0.00127 0.00106 0.00233 -1.10594 D200 3.13845 0.00007 0.00133 0.00031 0.00164 3.14010 D201 2.64169 -0.00003 -0.02612 -0.01421 -0.04033 2.60136 D202 -0.55269 -0.00008 -0.02523 -0.01440 -0.03964 -0.59232 D203 -1.60040 0.00004 -0.02818 -0.01524 -0.04341 -1.64381 D204 1.48841 -0.00001 -0.02729 -0.01543 -0.04272 1.44569 D205 0.47140 0.00003 -0.02745 -0.01395 -0.04140 0.43000 D206 -2.72297 -0.00002 -0.02656 -0.01415 -0.04071 -2.76368 D207 2.98935 -0.00001 -0.00043 -0.00089 -0.00132 2.98803 D208 0.93294 -0.00004 -0.00116 -0.00111 -0.00228 0.93067 D209 -1.10520 0.00006 -0.00116 -0.00087 -0.00203 -1.10723 D210 0.96359 0.00008 -0.00099 -0.00061 -0.00159 0.96200 D211 -1.09281 0.00004 -0.00172 -0.00083 -0.00255 -1.09536 D212 -3.13095 0.00015 -0.00172 -0.00058 -0.00230 -3.13326 D213 -1.19263 0.00001 -0.00081 -0.00135 -0.00217 -1.19479 D214 3.03415 -0.00002 -0.00154 -0.00157 -0.00312 3.03103 D215 0.99601 0.00008 -0.00155 -0.00133 -0.00287 0.99314 D216 -0.94613 -0.00004 -0.00024 -0.00103 -0.00127 -0.94741 D217 -3.04208 0.00005 -0.00052 -0.00056 -0.00108 -3.04316 D218 1.13190 0.00009 -0.00061 -0.00019 -0.00080 1.13110 D219 -2.97181 0.00002 0.00067 0.00077 0.00144 -2.97037 D220 -0.86754 0.00002 0.00027 0.00027 0.00055 -0.86700 D221 1.17739 -0.00003 0.00057 0.00004 0.00061 1.17800 D222 -1.03956 -0.00001 0.00207 0.00180 0.00387 -1.03568 D223 0.98015 -0.00004 0.00165 0.00161 0.00326 0.98341 D224 3.09408 -0.00002 0.00156 0.00095 0.00251 3.09659 D225 1.01388 0.00002 0.00290 0.00192 0.00483 1.01870 D226 3.03359 -0.00001 0.00248 0.00173 0.00421 3.03780 D227 -1.13567 0.00002 0.00239 0.00107 0.00346 -1.13221 D228 3.05816 0.00006 0.00309 0.00189 0.00498 3.06314 D229 -1.20532 0.00004 0.00267 0.00170 0.00437 -1.20095 D230 0.90861 0.00006 0.00258 0.00104 0.00362 0.91223 D231 -0.80400 -0.00007 0.00282 0.00069 0.00352 -0.80049 D232 1.35059 -0.00001 0.00256 0.00076 0.00332 1.35390 D233 -2.86394 0.00003 0.00273 0.00088 0.00361 -2.86034 D234 -0.99829 -0.00004 -0.00245 -0.00160 -0.00405 -1.00234 D235 1.04340 -0.00004 -0.00171 -0.00137 -0.00308 1.04032 D236 3.11609 -0.00011 -0.00243 -0.00207 -0.00450 3.11159 D237 -3.04565 0.00000 -0.00204 -0.00152 -0.00355 -3.04920 D238 -1.00396 0.00001 -0.00129 -0.00129 -0.00258 -1.00655 D239 1.06873 -0.00006 -0.00202 -0.00199 -0.00401 1.06473 D240 1.15982 -0.00009 -0.00191 -0.00096 -0.00287 1.15695 D241 -3.08168 -0.00008 -0.00117 -0.00073 -0.00190 -3.08358 D242 -1.00899 -0.00015 -0.00189 -0.00143 -0.00332 -1.01231 D243 -1.51134 0.00000 -0.00571 -0.00663 -0.01234 -1.52368 D244 2.64947 0.00009 -0.00651 -0.00782 -0.01433 2.63514 D245 0.60017 0.00000 -0.00608 -0.00721 -0.01329 0.58687 D246 3.09021 0.00000 -0.00038 -0.00068 -0.00106 3.08915 D247 0.00332 0.00005 -0.00121 -0.00041 -0.00163 0.00169 D248 1.06288 0.00002 -0.00041 0.00008 -0.00033 1.06255 D249 -3.13387 0.00000 -0.00020 0.00005 -0.00014 -3.13401 D250 -1.04476 0.00001 -0.00027 0.00012 -0.00015 -1.04491 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.154130 0.001800 NO RMS Displacement 0.016328 0.001200 NO Predicted change in Energy=-3.598034D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:59:35 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331118 -0.010799 2.283056 2 6 0 -4.315289 -0.483155 0.124633 3 6 0 -5.590419 0.161335 0.674195 4 6 0 -5.794803 -0.221725 2.146422 5 6 0 -4.514771 -0.044865 2.911940 6 1 0 -6.431715 -0.230708 0.080929 7 1 0 -6.559573 0.448601 2.560823 8 1 0 -4.567154 0.065740 3.987537 9 1 0 -4.409260 -1.569206 0.090205 10 8 0 -3.162187 -0.138021 0.934341 11 8 0 -4.033467 0.082602 -1.121303 12 8 0 -5.513696 1.570402 0.606578 13 1 0 -5.254584 1.788698 -0.304023 14 8 0 -6.175426 -1.592666 2.275940 15 1 0 -7.121579 -1.666442 2.068762 16 6 0 -2.019343 0.324806 2.923473 17 8 0 -1.710219 -0.097784 4.146577 18 8 0 -1.206329 1.024817 2.329361 19 6 0 -2.378232 -1.167475 4.852160 20 1 0 -3.055708 -0.739250 5.594475 21 1 0 -2.925644 -1.819253 4.170348 22 1 0 -1.586459 -1.720956 5.358403 23 6 0 -2.588712 0.087923 -2.984768 24 6 0 -1.285825 -1.303208 -1.418708 25 6 0 -2.125724 -2.522320 -1.868067 26 6 0 -3.535975 -2.115560 -2.375353 27 6 0 -3.811735 -0.606858 -2.366863 28 1 0 -2.421159 -0.307328 -3.995473 29 1 0 -2.254586 -3.129882 -0.960015 30 1 0 -3.531143 -2.374132 -3.444149 31 1 0 -4.686423 -0.417849 -2.996087 32 1 0 -1.585234 -1.079269 -0.390478 33 8 0 -1.428688 -0.106133 -2.190414 34 8 0 0.083199 -1.556160 -1.322796 35 8 0 -1.520081 -3.290510 -2.891551 36 1 0 -0.711296 -3.704432 -2.522653 37 8 0 -4.599490 -2.783681 -1.713885 38 1 0 -4.569539 -3.721337 -1.963683 39 6 0 -2.885003 1.578667 -3.159575 40 8 0 -2.115142 2.394714 -2.412834 41 8 0 -3.753538 1.959584 -3.908129 42 6 0 1.779105 -0.389788 -2.623254 43 6 0 2.654016 -1.113844 -0.474258 44 6 0 3.003862 -2.387218 -1.265396 45 6 0 1.876666 -2.809360 -2.258104 46 6 0 0.902409 -1.652335 -2.504312 47 1 0 2.633230 -0.645271 -3.270318 48 1 0 3.143528 -3.192384 -0.527242 49 1 0 2.379204 -3.038624 -3.206893 50 1 0 0.301915 -1.806541 -3.399507 51 1 0 1.848693 -1.320090 0.225626 52 8 0 2.242378 -0.023021 -1.330452 53 8 0 3.801228 -0.656660 0.197848 54 8 0 4.177938 -2.186969 -2.035006 55 1 0 4.831612 -1.784679 -1.435887 56 8 0 1.106839 -3.925723 -1.813910 57 1 0 1.646936 -4.727334 -1.901548 58 6 0 1.075344 0.780851 -3.317476 59 8 0 1.180114 2.012236 -2.715465 60 8 0 0.450912 0.623837 -4.332257 61 6 0 2.496350 2.616698 -2.719658 62 1 0 2.747999 2.930758 -3.736975 63 1 0 2.427857 3.492642 -2.073201 64 1 0 3.249738 1.927636 -2.330674 65 6 0 5.053330 0.280454 1.984793 66 6 0 4.281639 2.508320 1.531689 67 6 0 2.889840 1.979339 1.161694 68 6 0 2.616159 0.690637 1.952354 69 6 0 3.700872 -0.340977 1.597990 70 1 0 5.053978 0.427314 3.075969 71 1 0 2.887407 1.740098 0.098647 72 1 0 2.722093 0.899794 3.025331 73 1 0 3.548310 -1.262026 2.171635 74 1 0 4.576300 3.336008 0.877185 75 8 0 5.275307 1.527856 1.330082 76 8 0 4.182506 2.939663 2.876401 77 1 0 4.991292 3.424460 3.107996 78 8 0 1.873081 2.961857 1.349143 79 1 0 2.029473 3.371644 2.218616 80 8 0 1.313395 0.176067 1.700382 81 1 0 0.666056 0.583137 2.308289 82 6 0 6.202723 -0.683576 1.678197 83 8 0 7.333047 -0.052745 1.359196 84 8 0 6.077071 -1.885321 1.781787 85 6 0 8.474629 -0.905692 1.124450 86 1 0 8.276996 -1.581705 0.289276 87 1 0 9.294785 -0.228928 0.888353 88 1 0 8.698727 -1.493076 2.017814 89 6 0 -2.353948 3.806384 -2.634552 90 1 0 -1.636405 4.327697 -2.000712 91 1 0 -2.188495 4.053084 -3.684736 92 1 0 -3.377681 4.065168 -2.356379 93 19 0 -0.283395 1.581268 -0.224471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0782490 0.0383248 0.0343414 Leave Link 202 at Thu Oct 23 11:59:35 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9430.5309236130 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:59:35 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 789 789 793 793 799 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:59:38 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:59:38 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000149 0.002402 0.003045 Rot= 1.000000 0.000177 0.000203 0.000049 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84131839487 Leave Link 401 at Thu Oct 23 11:59:58 2014, MaxMem= 1048576000 cpu: 160.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06808448714 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06808448714 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.23D-05 MaxDP=1.25D-02 OVMax= 1.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.23D-05 CP: 1.00D+00 E= -3496.07162330918 Delta-E= -0.003538822042 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07162330918 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-05 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.689D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.688D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.28D-03 DE=-3.54D-03 OVMax= 1.91D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.07D+00 E= -3496.07164832844 Delta-E= -0.000025019257 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07164832844 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.462D-01 0.576D+00 0.470D+00 Coeff-En: 0.000D+00 0.164D+00 0.836D+00 Coeff: -0.461D-01 0.576D+00 0.470D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=7.22D-04 DE=-2.50D-05 OVMax= 1.46D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-06 CP: 1.00D+00 1.09D+00 4.60D-01 E= -3496.07167244480 Delta-E= -0.000024116358 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07167244480 IErMin= 4 ErrMin= 7.04D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-06 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.168D+00 0.295D+00 0.551D+00 Coeff: -0.148D-01 0.168D+00 0.295D+00 0.551D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=3.25D-04 DE=-2.41D-05 OVMax= 6.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.09D+00 5.59D-01 6.55D-01 E= -3496.07167668372 Delta-E= -0.000004238920 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07167668372 IErMin= 5 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 5.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.611D-01 0.149D+00 0.338D+00 0.458D+00 Coeff: -0.572D-02 0.611D-01 0.149D+00 0.338D+00 0.458D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=9.01D-05 DE=-4.24D-06 OVMax= 1.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 1.09D+00 5.73D-01 7.14D-01 6.08D-01 E= -3496.07167711719 Delta-E= -0.000000433472 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07167711719 IErMin= 6 ErrMin= 6.65D-06 ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 5.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.615D-02 0.167D-01 0.651D-01 0.235D+00 0.689D+00 Coeff: 0.180D-03-0.615D-02 0.167D-01 0.651D-01 0.235D+00 0.689D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=3.20D-05 DE=-4.33D-07 OVMax= 4.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.09D+00 5.79D-01 7.28D-01 6.70D-01 CP: 7.35D-01 E= -3496.07167714771 Delta-E= -0.000000030517 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07167714771 IErMin= 7 ErrMin= 2.79D-06 ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.881D-02-0.195D-02 0.120D-01 0.102D+00 0.400D+00 Coeff-Com: 0.496D+00 Coeff: 0.560D-03-0.881D-02-0.195D-02 0.120D-01 0.102D+00 0.400D+00 Coeff: 0.496D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.17D-05 DE=-3.05D-08 OVMax= 1.46D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.79D-08 CP: 1.00D+00 1.09D+00 5.78D-01 7.30D-01 6.84D-01 CP: 7.80D-01 5.90D-01 E= -3496.07167715199 Delta-E= -0.000000004287 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07167715199 IErMin= 8 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 6.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.470D-02-0.346D-02-0.121D-02 0.321D-01 0.156D+00 Coeff-Com: 0.314D+00 0.506D+00 Coeff: 0.325D-03-0.470D-02-0.346D-02-0.121D-02 0.321D-01 0.156D+00 Coeff: 0.314D+00 0.506D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=4.23D-06 DE=-4.29D-09 OVMax= 5.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.09D+00 5.78D-01 7.30D-01 6.88D-01 CP: 7.95D-01 6.61D-01 6.39D-01 E= -3496.07167715259 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07167715259 IErMin= 9 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-04-0.971D-03-0.140D-02-0.243D-02 0.562D-03 0.185D-01 Coeff-Com: 0.874D-01 0.274D+00 0.624D+00 Coeff: 0.765D-04-0.971D-03-0.140D-02-0.243D-02 0.562D-03 0.185D-01 Coeff: 0.874D-01 0.274D+00 0.624D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.06D-06 DE=-6.00D-10 OVMax= 2.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 1.09D+00 5.78D-01 7.30D-01 6.89D-01 CP: 7.97D-01 6.80D-01 7.09D-01 7.54D-01 E= -3496.07167715282 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07167715282 IErMin=10 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-05 0.710D-04-0.334D-03-0.118D-02-0.371D-02-0.910D-02 Coeff-Com: 0.101D-01 0.919D-01 0.352D+00 0.560D+00 Coeff: 0.103D-05 0.710D-04-0.334D-03-0.118D-02-0.371D-02-0.910D-02 Coeff: 0.101D-01 0.919D-01 0.352D+00 0.560D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=3.97D-07 DE=-2.29D-10 OVMax= 8.27D-07 SCF Done: E(RB3LYP) = -3496.07167715 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0075 KE= 3.470005208551D+03 PE=-2.703293052476D+04 EE= 1.063632271545D+04 Leave Link 502 at Thu Oct 23 12:05:02 2014, MaxMem= 1048576000 cpu: 2421.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:05:03 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:05:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:06:39 2014, MaxMem= 1048576000 cpu: 766.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.66830277D-02-3.63096486D-02 1.72655654D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142337 -0.000389624 -0.001469217 2 6 0.000177087 -0.000806659 -0.001062067 3 6 0.000088192 0.000621717 0.000440544 4 6 0.000103204 -0.000133450 0.000012464 5 6 0.000180578 0.000184127 0.000297771 6 1 -0.000032939 -0.000006857 -0.000081879 7 1 -0.000018679 -0.000002329 0.000058695 8 1 -0.000002793 0.000041088 0.000029714 9 1 0.000166984 -0.000078642 0.000100454 10 8 0.000342850 0.000160172 0.000807997 11 8 -0.001600216 0.000962441 -0.000493090 12 8 -0.000234420 -0.000448719 0.000233481 13 1 0.000196003 0.000176335 -0.000435003 14 8 -0.000104113 -0.000076830 0.000124703 15 1 0.000007590 0.000019829 -0.000103705 16 6 -0.000120324 0.000369546 0.000668961 17 8 0.000480936 0.000197042 -0.000081724 18 8 -0.000161982 -0.000401827 -0.000009824 19 6 -0.000339506 -0.000170997 0.000064949 20 1 -0.000077928 -0.000053758 -0.000084341 21 1 0.000057092 -0.000027614 -0.000041524 22 1 0.000011788 0.000096376 0.000008961 23 6 0.000380872 0.000450378 -0.000040774 24 6 -0.000303140 0.000965652 -0.000461262 25 6 -0.000198559 -0.000443150 -0.000563998 26 6 0.000296923 0.000054804 -0.000089994 27 6 0.000608359 -0.000501126 0.000936836 28 1 -0.000158440 -0.000120500 -0.000031039 29 1 -0.000081731 0.000005539 0.000082540 30 1 -0.000066292 -0.000046329 0.000062684 31 1 0.000018020 0.000096965 -0.000006528 32 1 0.000158610 0.000007718 0.000002458 33 8 -0.000194803 -0.000322821 0.000634958 34 8 0.001255635 -0.000822378 -0.000316298 35 8 -0.000375760 0.000263213 0.000501498 36 1 0.000097634 0.000090746 0.000007979 37 8 -0.000128261 -0.000126494 -0.000000900 38 1 -0.000022716 0.000002648 0.000080898 39 6 -0.000079370 -0.000350465 -0.000471590 40 8 0.000010437 0.000258448 0.000199985 41 8 0.000135860 -0.000086805 0.000190439 42 6 0.000097399 0.000072920 -0.000801371 43 6 0.000286974 -0.000083236 0.000235132 44 6 -0.000095924 -0.000060947 0.000141755 45 6 0.000187287 -0.000119259 -0.000219624 46 6 -0.000992688 0.000507991 0.000838994 47 1 -0.000045395 -0.000045593 0.000118263 48 1 0.000035448 0.000027335 0.000012541 49 1 0.000072676 -0.000084071 0.000078195 50 1 0.000006669 0.000030677 -0.000153716 51 1 -0.000127450 -0.000008545 0.000062387 52 8 0.000039772 0.000143367 0.000235769 53 8 -0.000438150 0.000417382 0.000286648 54 8 -0.000015973 0.000179059 0.000048147 55 1 0.000021281 -0.000150182 -0.000023465 56 8 0.000199657 -0.000023687 0.000224660 57 1 -0.000093815 0.000012440 -0.000199109 58 6 0.000890875 -0.000491772 0.000460639 59 8 -0.000064728 0.000127689 -0.000348208 60 8 -0.000617706 0.000296594 0.000222521 61 6 0.000162763 0.000104391 0.000186765 62 1 0.000002387 -0.000012448 -0.000016606 63 1 -0.000088134 0.000029537 -0.000069818 64 1 -0.000005988 -0.000085648 -0.000048268 65 6 0.000045939 -0.000281953 0.000491065 66 6 -0.000170922 0.000198696 0.000317268 67 6 -0.000229852 0.000099476 0.000006076 68 6 -0.000270500 0.000189760 0.000135987 69 6 0.000277105 -0.000439493 -0.001042057 70 1 0.000016527 0.000085697 -0.000110037 71 1 0.000001365 -0.000020154 -0.000015716 72 1 0.000041014 -0.000006553 -0.000009646 73 1 -0.000123229 -0.000028463 0.000118463 74 1 0.000008129 0.000002605 -0.000040499 75 8 0.000211082 0.000077815 -0.000302026 76 8 0.000081258 -0.000102166 -0.000179017 77 1 -0.000011568 -0.000005668 -0.000009351 78 8 0.000378901 -0.000085502 -0.000077741 79 1 -0.000090956 -0.000044700 -0.000070561 80 8 -0.000122811 0.000029523 -0.000057515 81 1 0.000221252 0.000043248 -0.000158775 82 6 -0.000392418 -0.000202701 0.000104886 83 8 0.000328861 0.000020542 -0.000071314 84 8 0.000201141 0.000080975 -0.000018997 85 6 -0.000175649 0.000114058 0.000046553 86 1 0.000018681 -0.000016676 -0.000018808 87 1 0.000019290 -0.000007959 -0.000007671 88 1 0.000021293 -0.000017444 -0.000000065 89 6 0.000123302 -0.000093750 -0.000117953 90 1 -0.000030708 0.000035560 0.000051445 91 1 -0.000010557 -0.000030445 0.000022858 92 1 0.000001218 0.000065729 0.000044360 93 19 -0.000114770 -0.000051463 -0.000007655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600216 RMS 0.000315969 Leave Link 716 at Thu Oct 23 12:06:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933857 RMS 0.000271989 Search for a local minimum. Step number 61 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27199D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 DE= -5.06D-05 DEPred=-3.60D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.3675D+00 4.5612D-01 Trust test= 1.41D+00 RLast= 1.52D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 ITU= 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00070 0.00227 0.00288 0.00320 0.00353 Eigenvalues --- 0.00384 0.00420 0.00474 0.00546 0.00565 Eigenvalues --- 0.00652 0.00892 0.00999 0.01051 0.01108 Eigenvalues --- 0.01269 0.01339 0.01423 0.01485 0.01501 Eigenvalues --- 0.01529 0.01542 0.01550 0.01569 0.01601 Eigenvalues --- 0.01629 0.01659 0.01710 0.01741 0.01822 Eigenvalues --- 0.01921 0.01989 0.02043 0.02181 0.02232 Eigenvalues --- 0.02411 0.02686 0.02791 0.02850 0.03078 Eigenvalues --- 0.03163 0.03487 0.03508 0.03549 0.03720 Eigenvalues --- 0.03746 0.03898 0.04060 0.04103 0.04384 Eigenvalues --- 0.04406 0.04460 0.04511 0.04555 0.04745 Eigenvalues --- 0.04812 0.04877 0.04927 0.04992 0.05056 Eigenvalues --- 0.05106 0.05272 0.05317 0.05376 0.05465 Eigenvalues --- 0.05589 0.05685 0.05751 0.05811 0.05854 Eigenvalues --- 0.05962 0.06141 0.06215 0.06326 0.06406 Eigenvalues --- 0.06473 0.06586 0.06632 0.06700 0.06797 Eigenvalues --- 0.06915 0.07113 0.07207 0.07316 0.07428 Eigenvalues --- 0.07489 0.07538 0.07652 0.07736 0.07871 Eigenvalues --- 0.08223 0.08413 0.08561 0.08905 0.09132 Eigenvalues --- 0.09285 0.09579 0.10072 0.10187 0.10248 Eigenvalues --- 0.10323 0.10345 0.10373 0.10454 0.10773 Eigenvalues --- 0.10782 0.10822 0.10872 0.11525 0.12094 Eigenvalues --- 0.12201 0.12542 0.13745 0.14315 0.14572 Eigenvalues --- 0.15060 0.15360 0.15558 0.15634 0.15819 Eigenvalues --- 0.15867 0.15882 0.15946 0.15961 0.15985 Eigenvalues --- 0.15995 0.16002 0.16009 0.16018 0.16022 Eigenvalues --- 0.16030 0.16049 0.16059 0.16100 0.16117 Eigenvalues --- 0.16207 0.16304 0.16497 0.16688 0.16930 Eigenvalues --- 0.17077 0.17605 0.18000 0.18321 0.18599 Eigenvalues --- 0.19091 0.19500 0.19708 0.19737 0.19889 Eigenvalues --- 0.20771 0.21144 0.21297 0.21986 0.22640 Eigenvalues --- 0.23063 0.23346 0.23800 0.23991 0.24276 Eigenvalues --- 0.24478 0.24558 0.24867 0.24922 0.24988 Eigenvalues --- 0.25022 0.25154 0.25232 0.25690 0.25744 Eigenvalues --- 0.25975 0.26106 0.26284 0.26575 0.26625 Eigenvalues --- 0.26773 0.27090 0.27257 0.27683 0.28358 Eigenvalues --- 0.28597 0.29003 0.29486 0.29737 0.30587 Eigenvalues --- 0.30829 0.31249 0.31328 0.31462 0.31512 Eigenvalues --- 0.31563 0.31588 0.31598 0.31637 0.31703 Eigenvalues --- 0.31720 0.31759 0.31875 0.31945 0.31996 Eigenvalues --- 0.32029 0.32082 0.32125 0.32245 0.32616 Eigenvalues --- 0.33335 0.33369 0.33555 0.33624 0.34000 Eigenvalues --- 0.34044 0.34161 0.34191 0.34221 0.34239 Eigenvalues --- 0.34269 0.34372 0.34386 0.34461 0.36111 Eigenvalues --- 0.36517 0.38473 0.38638 0.38854 0.39659 Eigenvalues --- 0.40223 0.40844 0.41345 0.41488 0.42286 Eigenvalues --- 0.42798 0.42993 0.43252 0.43421 0.43612 Eigenvalues --- 0.43841 0.44025 0.44380 0.44511 0.44671 Eigenvalues --- 0.45140 0.45576 0.45645 0.45778 0.46028 Eigenvalues --- 0.46223 0.47239 0.47480 0.50830 0.52056 Eigenvalues --- 0.52304 0.52871 0.54368 0.55365 0.55770 Eigenvalues --- 0.56915 0.56945 0.57632 0.57747 0.57882 Eigenvalues --- 0.58018 0.58218 0.59986 0.66108 0.78425 Eigenvalues --- 0.95098 0.97422 0.98471 1.01333 1.01796 Eigenvalues --- 1.52040 1.83423 4.86476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.24602359D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.44D-05 SmlDif= 1.00D-05 RMS Error= 0.4190920735D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.63576 -0.17203 -0.51464 -0.09482 0.14572 Iteration 1 RMS(Cart)= 0.02336868 RMS(Int)= 0.00045809 Iteration 2 RMS(Cart)= 0.00088455 RMS(Int)= 0.00001850 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001849 ITry= 1 IFail=0 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53371 -0.00005 0.00031 0.00030 0.00062 2.53433 R2 2.57984 -0.00046 0.00054 -0.00055 -0.00001 2.57983 R3 2.83050 0.00009 -0.00030 0.00050 0.00020 2.83070 R4 2.89279 0.00021 -0.00136 -0.00020 -0.00157 2.89122 R5 2.06103 0.00006 0.00034 0.00022 0.00056 2.06159 R6 2.74133 0.00048 0.00009 0.00079 0.00085 2.74219 R7 2.64012 -0.00026 -0.00099 -0.00104 -0.00203 2.63809 R8 2.90057 -0.00002 0.00044 0.00017 0.00061 2.90118 R9 2.08165 0.00007 -0.00019 -0.00010 -0.00029 2.08136 R10 2.66976 -0.00027 0.00042 -0.00026 0.00015 2.66991 R11 2.83823 -0.00021 -0.00011 -0.00009 -0.00018 2.83805 R12 2.07521 0.00003 0.00007 0.00006 0.00012 2.07533 R13 2.69981 0.00009 -0.00068 0.00006 -0.00061 2.69920 R14 2.04570 0.00003 -0.00007 -0.00011 -0.00018 2.04552 R15 2.72274 -0.00064 0.00115 -0.00068 0.00048 2.72322 R16 1.83604 0.00050 -0.00035 0.00029 -0.00006 1.83597 R17 1.83563 0.00001 -0.00012 -0.00003 -0.00015 1.83548 R18 2.51420 -0.00010 -0.00040 0.00016 -0.00024 2.51397 R19 2.31750 -0.00033 0.00023 -0.00030 -0.00007 2.31743 R20 2.73085 0.00026 0.00044 0.00026 0.00070 2.73155 R21 2.06438 -0.00003 -0.00014 -0.00002 -0.00016 2.06421 R22 2.06088 0.00002 -0.00003 -0.00004 -0.00007 2.06080 R23 2.06104 -0.00003 0.00001 -0.00001 0.00000 2.06104 R24 2.90325 0.00050 -0.00008 0.00020 0.00013 2.90337 R25 2.07511 0.00005 -0.00045 -0.00006 -0.00051 2.07460 R26 2.68202 0.00014 0.00085 -0.00012 0.00073 2.68275 R27 2.89113 -0.00021 0.00033 -0.00043 -0.00010 2.89104 R28 2.92364 0.00041 0.00088 0.00072 0.00159 2.92523 R29 2.06755 -0.00004 -0.00011 -0.00017 -0.00028 2.06727 R30 2.70497 -0.00060 -0.00100 -0.00081 -0.00182 2.70315 R31 2.63711 0.00088 0.00070 0.00059 0.00128 2.63839 R32 2.93462 -0.00017 0.00025 -0.00018 0.00007 2.93469 R33 2.07895 0.00007 0.00021 0.00009 0.00030 2.07925 R34 2.67544 -0.00068 0.00012 -0.00070 -0.00058 2.67486 R35 2.89831 -0.00005 -0.00032 0.00020 -0.00011 2.89820 R36 2.07802 -0.00005 0.00011 -0.00013 -0.00002 2.07799 R37 2.68247 0.00021 -0.00033 0.00001 -0.00033 2.68215 R38 2.06726 0.00001 -0.00010 -0.00004 -0.00015 2.06712 R39 2.72300 -0.00051 0.00016 -0.00097 -0.00081 2.72219 R40 1.85304 0.00005 0.00005 0.00002 0.00008 1.85312 R41 1.83459 -0.00002 -0.00014 -0.00001 -0.00015 1.83444 R42 2.54675 0.00031 -0.00008 0.00019 0.00011 2.54686 R43 2.28320 -0.00024 -0.00006 -0.00016 -0.00021 2.28298 R44 2.73782 -0.00003 0.00083 -0.00002 0.00081 2.73863 R45 2.91335 0.00029 -0.00031 0.00022 -0.00009 2.91326 R46 2.08170 -0.00009 -0.00017 -0.00009 -0.00026 2.08144 R47 2.68612 0.00000 0.00004 0.00019 0.00024 2.68636 R48 2.89543 -0.00030 0.00015 -0.00056 -0.00041 2.89502 R49 2.90906 -0.00003 0.00004 -0.00018 -0.00014 2.90891 R50 2.05357 0.00014 -0.00006 0.00006 0.00000 2.05357 R51 2.73352 -0.00020 -0.00062 -0.00008 -0.00071 2.73281 R52 2.65696 -0.00042 -0.00025 -0.00052 -0.00077 2.65619 R53 2.94836 0.00002 -0.00030 0.00012 -0.00018 2.94819 R54 2.08099 -0.00001 0.00008 0.00000 0.00008 2.08107 R55 2.67972 0.00000 0.00011 0.00013 0.00024 2.67996 R56 2.89597 0.00034 0.00056 0.00046 0.00103 2.89700 R57 2.07466 -0.00002 0.00017 -0.00002 0.00015 2.07481 R58 2.69656 -0.00005 -0.00098 -0.00030 -0.00128 2.69528 R59 2.05776 0.00012 0.00009 0.00016 0.00026 2.05802 R60 2.71892 -0.00102 0.00096 -0.00060 0.00035 2.71928 R61 1.84001 -0.00006 -0.00010 -0.00008 -0.00018 1.83982 R62 1.83407 -0.00004 0.00001 -0.00004 -0.00003 1.83404 R63 2.59774 0.00003 -0.00014 0.00021 0.00007 2.59781 R64 2.27109 0.00009 0.00012 0.00000 0.00012 2.27121 R65 6.56079 0.00003 0.00514 -0.00390 0.00124 6.56203 R66 2.73708 0.00008 -0.00030 0.00007 -0.00024 2.73685 R67 2.06741 0.00001 0.00004 0.00001 0.00006 2.06747 R68 2.06134 -0.00001 0.00000 -0.00006 -0.00006 2.06127 R69 2.06466 0.00003 0.00027 0.00012 0.00038 2.06504 R70 2.90609 0.00018 0.00007 0.00015 0.00023 2.90631 R71 2.08062 -0.00010 -0.00014 -0.00021 -0.00035 2.08027 R72 2.69505 0.00020 -0.00083 0.00005 -0.00078 2.69427 R73 2.89348 0.00002 -0.00035 -0.00014 -0.00049 2.89299 R74 2.89925 0.00003 -0.00011 0.00022 0.00011 2.89936 R75 2.07032 0.00003 -0.00005 0.00003 -0.00003 2.07030 R76 2.66534 0.00006 -0.00024 0.00010 -0.00014 2.66520 R77 2.67524 -0.00021 0.00039 -0.00010 0.00029 2.67552 R78 2.90354 0.00010 -0.00021 -0.00005 -0.00026 2.90328 R79 2.05912 0.00002 -0.00007 0.00012 0.00005 2.05917 R80 2.69528 -0.00031 0.00044 -0.00022 0.00022 2.69550 R81 2.90699 0.00022 -0.00024 0.00001 -0.00023 2.90676 R82 2.07547 -0.00001 0.00010 -0.00008 0.00002 2.07549 R83 2.68944 -0.00008 -0.00044 0.00006 -0.00038 2.68906 R84 2.07067 0.00010 -0.00001 0.00009 0.00007 2.07075 R85 1.83488 -0.00002 0.00000 -0.00001 -0.00002 1.83487 R86 1.84029 -0.00010 0.00006 -0.00005 0.00001 1.84030 R87 1.84605 -0.00023 0.00018 -0.00016 0.00003 1.84607 R88 2.51932 0.00024 -0.00029 0.00003 -0.00026 2.51906 R89 2.29172 -0.00010 -0.00005 -0.00002 -0.00007 2.29166 R90 2.72922 -0.00014 0.00057 -0.00007 0.00050 2.72972 R91 2.06454 0.00002 -0.00004 0.00001 -0.00002 2.06451 R92 2.05833 0.00001 -0.00003 0.00001 -0.00002 2.05832 R93 2.06434 0.00001 -0.00007 0.00000 -0.00006 2.06427 R94 2.06005 0.00003 -0.00003 0.00007 0.00004 2.06009 R95 2.06242 -0.00003 0.00009 0.00004 0.00013 2.06255 R96 2.06351 0.00003 -0.00025 -0.00007 -0.00032 2.06319 A1 2.17761 0.00042 -0.00061 0.00005 -0.00068 2.17693 A2 2.18743 -0.00104 0.00068 -0.00052 0.00022 2.18765 A3 1.91231 0.00062 0.00003 0.00044 0.00052 1.91283 A4 1.93778 0.00024 -0.00182 -0.00016 -0.00196 1.93582 A5 1.94075 -0.00005 -0.00196 -0.00127 -0.00338 1.93738 A6 1.89410 -0.00043 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-0.00912 0.96841 D107 3.06109 0.00009 -0.00008 -0.00354 -0.00362 3.05747 D108 -1.16975 -0.00002 -0.00100 -0.00348 -0.00448 -1.17424 D109 -1.18978 0.00009 0.00649 0.00700 0.01348 -1.17630 D110 2.83155 0.00005 0.00460 0.00623 0.01083 2.84238 D111 0.85523 -0.00005 0.00529 0.00614 0.01143 0.86666 D112 1.86369 0.00011 -0.00361 -0.00097 -0.00457 1.85911 D113 -2.43729 0.00007 -0.00289 -0.00126 -0.00415 -2.44144 D114 -0.29900 -0.00007 -0.00441 -0.00146 -0.00587 -0.30487 D115 3.08886 -0.00007 0.00324 0.00074 0.00398 3.09284 D116 -0.06216 -0.00010 0.00237 0.00068 0.00305 -0.05911 D117 -3.09994 -0.00003 -0.01505 -0.00745 -0.02250 -3.12244 D118 -1.01692 0.00000 -0.01502 -0.00742 -0.02245 -1.03936 D119 1.09287 0.00003 -0.01530 -0.00732 -0.02261 1.07026 D120 2.77036 -0.00004 0.00236 -0.00007 0.00229 2.77264 D121 0.78079 0.00005 0.00246 0.00015 0.00262 0.78341 D122 -1.34769 0.00007 0.00293 0.00108 0.00402 -1.34368 D123 0.69285 -0.00004 0.00243 -0.00003 0.00241 0.69526 D124 -1.29671 0.00006 0.00254 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2.36160 D160 -1.88364 0.00002 0.00477 -0.00005 0.00472 -1.87892 D161 0.24256 -0.00003 0.00618 0.00022 0.00639 0.24896 D162 -1.82947 -0.00014 0.00586 -0.00044 0.00541 -1.82406 D163 0.21345 -0.00001 0.00528 -0.00012 0.00516 0.21861 D164 2.33965 -0.00006 0.00669 0.00014 0.00683 2.34648 D165 0.83484 0.00007 -0.00968 -0.00078 -0.01045 0.82439 D166 2.98228 0.00010 -0.01091 -0.00114 -0.01205 2.97023 D167 -1.23251 0.00006 -0.01005 -0.00108 -0.01113 -1.24365 D168 -1.31242 -0.00057 -0.00525 0.00057 -0.00468 -1.31710 D169 0.71456 0.00016 -0.00359 0.00110 -0.00248 0.71208 D170 2.83638 -0.00010 -0.00377 0.00011 -0.00366 2.83272 D171 2.94986 -0.00049 -0.00540 0.00034 -0.00506 2.94480 D172 -1.30633 0.00024 -0.00374 0.00088 -0.00286 -1.30920 D173 0.81548 -0.00002 -0.00392 -0.00012 -0.00404 0.81144 D174 0.86690 -0.00050 -0.00545 0.00022 -0.00524 0.86166 D175 2.89389 0.00024 -0.00379 0.00075 -0.00304 2.89085 D176 -1.26748 -0.00003 -0.00397 -0.00024 -0.00421 -1.27170 D177 -1.27931 -0.00010 0.01174 -0.00088 0.01086 -1.26846 D178 2.85499 -0.00006 0.01223 -0.00042 0.01181 2.86680 D179 0.80133 -0.00022 0.01309 -0.00062 0.01248 0.81381 D180 -3.02580 -0.00045 0.00584 0.00113 0.00697 -3.01883 D181 -0.97184 -0.00050 0.00753 0.00072 0.00825 -0.96360 D182 1.20311 -0.00055 0.00817 0.00048 0.00865 1.21176 D183 1.19148 -0.00001 0.00956 0.00317 0.01272 1.20420 D184 -1.96317 -0.00015 0.01142 0.00381 0.01523 -1.94794 D185 2.33699 0.00001 0.01135 0.00678 0.01813 2.35512 D186 1.23484 -0.00002 -0.01247 -0.01147 -0.02394 1.21090 D187 -2.98767 -0.00007 -0.01228 -0.01122 -0.02350 -3.01118 D188 -0.90480 0.00002 -0.01257 -0.01093 -0.02349 -0.92829 D189 -3.02915 -0.00038 0.00323 -0.00279 0.00044 -3.02871 D190 1.10942 0.00013 0.00063 -0.00198 -0.00135 1.10807 D191 -0.97183 -0.00004 0.00138 -0.00170 -0.00032 -0.97215 D192 1.14598 -0.00043 0.00300 -0.00274 0.00025 1.14623 D193 -0.99863 0.00007 0.00040 -0.00194 -0.00154 -1.00017 D194 -3.07988 -0.00009 0.00116 -0.00166 -0.00050 -3.08039 D195 -1.00517 -0.00029 -0.00018 -0.00308 -0.00326 -1.00844 D196 3.13340 0.00021 -0.00278 -0.00228 -0.00505 3.12835 D197 1.05215 0.00004 -0.00202 -0.00200 -0.00402 1.04813 D198 0.98087 -0.00008 0.00190 0.00156 0.00346 0.98433 D199 -1.10594 -0.00008 0.00266 0.00155 0.00422 -1.10172 D200 3.14010 0.00003 0.00220 0.00102 0.00322 -3.13987 D201 2.60136 -0.00007 -0.03783 -0.02139 -0.05923 2.54213 D202 -0.59232 -0.00009 -0.03798 -0.01822 -0.05620 -0.64852 D203 -1.64381 0.00004 -0.04086 -0.02139 -0.06224 -1.70606 D204 1.44569 0.00002 -0.04100 -0.01821 -0.05921 1.38648 D205 0.43000 0.00002 -0.03916 -0.02070 -0.05986 0.37014 D206 -2.76368 0.00000 -0.03930 -0.01752 -0.05682 -2.82051 D207 2.98803 0.00000 -0.00091 -0.00044 -0.00136 2.98667 D208 0.93067 -0.00003 -0.00193 -0.00043 -0.00236 0.92830 D209 -1.10723 0.00005 -0.00178 -0.00028 -0.00207 -1.10930 D210 0.96200 0.00008 -0.00119 -0.00053 -0.00172 0.96028 D211 -1.09536 0.00005 -0.00221 -0.00052 -0.00273 -1.09809 D212 -3.13326 0.00013 -0.00206 -0.00037 -0.00243 -3.13569 D213 -1.19479 0.00005 -0.00152 -0.00048 -0.00200 -1.19679 D214 3.03103 0.00002 -0.00254 -0.00047 -0.00301 3.02802 D215 0.99314 0.00010 -0.00239 -0.00032 -0.00271 0.99043 D216 -0.94741 -0.00002 -0.00158 -0.00045 -0.00203 -0.94943 D217 -3.04316 0.00004 -0.00142 -0.00044 -0.00186 -3.04502 D218 1.13110 0.00005 -0.00138 -0.00048 -0.00185 1.12925 D219 -2.97037 0.00000 0.00114 0.00049 0.00164 -2.96873 D220 -0.86700 0.00002 0.00042 0.00037 0.00079 -0.86621 D221 1.17800 -0.00002 0.00067 0.00041 0.00108 1.17908 D222 -1.03568 -0.00004 0.00362 0.00059 0.00421 -1.03147 D223 0.98341 -0.00004 0.00302 0.00029 0.00331 0.98672 D224 3.09659 -0.00002 0.00235 0.00083 0.00318 3.09977 D225 1.01870 -0.00002 0.00467 0.00059 0.00526 1.02396 D226 3.03780 -0.00001 0.00407 0.00028 0.00436 3.04215 D227 -1.13221 0.00001 0.00339 0.00083 0.00422 -1.12799 D228 3.06314 -0.00002 0.00475 0.00051 0.00527 3.06841 D229 -1.20095 -0.00001 0.00416 0.00021 0.00437 -1.19658 D230 0.91223 0.00001 0.00348 0.00075 0.00423 0.91646 D231 -0.80049 -0.00007 0.00365 0.00026 0.00391 -0.79658 D232 1.35390 -0.00002 0.00340 0.00054 0.00394 1.35785 D233 -2.86034 -0.00001 0.00363 0.00043 0.00406 -2.85628 D234 -1.00234 -0.00003 -0.00433 0.00114 -0.00320 -1.00554 D235 1.04032 0.00001 -0.00319 0.00078 -0.00242 1.03790 D236 3.11159 0.00000 -0.00473 0.00080 -0.00393 3.10766 D237 -3.04920 -0.00002 -0.00382 0.00110 -0.00272 -3.05193 D238 -1.00655 0.00002 -0.00268 0.00073 -0.00194 -1.00849 D239 1.06473 0.00000 -0.00421 0.00075 -0.00346 1.06127 D240 1.15695 -0.00015 -0.00323 0.00073 -0.00251 1.15444 D241 -3.08358 -0.00011 -0.00209 0.00036 -0.00173 -3.08531 D242 -1.01231 -0.00012 -0.00363 0.00039 -0.00325 -1.01555 D243 -1.52368 0.00002 -0.00943 -0.01030 -0.01973 -1.54341 D244 2.63514 0.00014 -0.01135 -0.00974 -0.02109 2.61405 D245 0.58687 0.00002 -0.01038 -0.00978 -0.02016 0.56672 D246 3.08915 0.00001 -0.00137 0.00137 0.00000 3.08915 D247 0.00169 0.00002 -0.00109 -0.00191 -0.00300 -0.00131 D248 1.06255 0.00001 -0.00013 -0.00077 -0.00089 1.06165 D249 -3.13401 0.00000 0.00007 -0.00067 -0.00060 -3.13462 D250 -1.04491 0.00000 0.00005 -0.00070 -0.00065 -1.04556 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.191431 0.001800 NO RMS Displacement 0.023441 0.001200 NO Predicted change in Energy=-4.454827D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:06:39 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.329121 -0.007263 2.275121 2 6 0 -4.313003 -0.466832 0.117108 3 6 0 -5.593312 0.161320 0.671218 4 6 0 -5.792776 -0.234910 2.140969 5 6 0 -4.511436 -0.064397 2.905552 6 1 0 -6.431516 -0.234361 0.076277 7 1 0 -6.556546 0.432072 2.562718 8 1 0 -4.562213 0.020273 3.983482 9 1 0 -4.393614 -1.554420 0.088467 10 8 0 -3.163187 -0.101260 0.923320 11 8 0 -4.046727 0.097649 -1.131622 12 8 0 -5.529306 1.571541 0.613422 13 1 0 -5.274360 1.798348 -0.296239 14 8 0 -6.172201 -1.606757 2.260439 15 1 0 -7.120370 -1.678857 2.062468 16 6 0 -2.017894 0.321120 2.920631 17 8 0 -1.709739 -0.113891 4.139480 18 8 0 -1.205692 1.029340 2.335277 19 6 0 -2.365533 -1.203268 4.826933 20 1 0 -3.045016 -0.795128 5.578544 21 1 0 -2.908273 -1.847258 4.134137 22 1 0 -1.567033 -1.758598 5.320423 23 6 0 -2.576712 0.091877 -2.979002 24 6 0 -1.284676 -1.300452 -1.404610 25 6 0 -2.128943 -2.517555 -1.854121 26 6 0 -3.535108 -2.107520 -2.370147 27 6 0 -3.807238 -0.598194 -2.370618 28 1 0 -2.399827 -0.307902 -3.986039 29 1 0 -2.265587 -3.121007 -0.944278 30 1 0 -3.524681 -2.370501 -3.437814 31 1 0 -4.674543 -0.410039 -3.010098 32 1 0 -1.581066 -1.077200 -0.375514 33 8 0 -1.424921 -0.101375 -2.171889 34 8 0 0.084184 -1.558643 -1.310446 35 8 0 -1.522941 -3.292826 -2.871608 36 1 0 -0.714664 -3.705951 -2.500602 37 8 0 -4.603710 -2.771120 -1.712710 38 1 0 -4.567644 -3.711599 -1.950485 39 6 0 -2.867119 1.582606 -3.163102 40 8 0 -2.111817 2.399949 -2.402925 41 8 0 -3.720268 1.962584 -3.929435 42 6 0 1.780406 -0.392141 -2.613618 43 6 0 2.656917 -1.115585 -0.465624 44 6 0 3.007120 -2.388041 -1.257934 45 6 0 1.876398 -2.811693 -2.245832 46 6 0 0.902572 -1.653598 -2.492105 47 1 0 2.631484 -0.649361 -3.263769 48 1 0 3.152379 -3.193013 -0.520588 49 1 0 2.375081 -3.044157 -3.195966 50 1 0 0.301902 -1.808514 -3.387224 51 1 0 1.849373 -1.321237 0.231871 52 8 0 2.250038 -0.024563 -1.323206 53 8 0 3.802647 -0.661465 0.210222 54 8 0 4.177124 -2.184340 -2.033055 55 1 0 4.829435 -1.770971 -1.440182 56 8 0 1.105656 -3.924193 -1.795752 57 1 0 1.646481 -4.726438 -1.872187 58 6 0 1.077681 0.779867 -3.306097 59 8 0 1.181853 2.009777 -2.700889 60 8 0 0.456486 0.626548 -4.323498 61 6 0 2.495808 2.618659 -2.717943 62 1 0 2.746364 2.914877 -3.740899 63 1 0 2.424428 3.505952 -2.087534 64 1 0 3.251291 1.938442 -2.317063 65 6 0 5.048727 0.291755 1.992760 66 6 0 4.282257 2.515595 1.518751 67 6 0 2.889650 1.987117 1.150843 68 6 0 2.611528 0.703785 1.948387 69 6 0 3.696709 -0.331476 1.606843 70 1 0 5.044693 0.449007 3.082293 71 1 0 2.886946 1.742307 0.089038 72 1 0 2.713385 0.919941 3.020382 73 1 0 3.541928 -1.246628 2.189338 74 1 0 4.579158 3.337751 0.858336 75 8 0 5.274302 1.531770 1.326248 76 8 0 4.181935 2.957736 2.860023 77 1 0 4.990837 3.443680 3.088753 78 8 0 1.875555 2.973564 1.332900 79 1 0 2.035703 3.389503 2.198764 80 8 0 1.309377 0.189229 1.694360 81 1 0 0.662459 0.587164 2.308753 82 6 0 6.194845 -0.681172 1.703812 83 8 0 7.311470 -0.067771 1.311562 84 8 0 6.076148 -1.875302 1.878716 85 6 0 8.447823 -0.931539 1.089744 86 1 0 8.224893 -1.656176 0.303142 87 1 0 9.257257 -0.268529 0.787052 88 1 0 8.703247 -1.464644 2.008342 89 6 0 -2.349537 3.811269 -2.630746 90 1 0 -1.660817 4.334954 -1.967535 91 1 0 -2.143515 4.060877 -3.673110 92 1 0 -3.384843 4.063770 -2.393261 93 19 0 -0.290999 1.596007 -0.220853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0783586 0.0383416 0.0344309 Leave Link 202 at Thu Oct 23 12:06:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9434.2379569008 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:06:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.99D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 789 789 795 802 809 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:06:42 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:06:43 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000494 0.004303 0.003132 Rot= 1.000000 0.000282 0.000310 0.000106 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84154838349 Leave Link 401 at Thu Oct 23 12:07:03 2014, MaxMem= 1048576000 cpu: 161.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06408031189 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06408031189 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-03 BMatP= 3.94D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.20D-04 MaxDP=1.75D-02 OVMax= 1.98D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 1.00D+00 E= -3496.07161006311 Delta-E= -0.007529751221 Rises=F Damp=F DIIS: error= 2.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07161006311 IErMin= 2 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-05 BMatP= 3.94D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: -0.672D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.670D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=1.76D-03 DE=-7.53D-03 OVMax= 2.80D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.07D+00 E= -3496.07165319787 Delta-E= -0.000043134753 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07165319787 IErMin= 2 ErrMin= 2.57D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-05 BMatP= 8.10D-05 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01 Coeff-Com: -0.476D-01 0.595D+00 0.453D+00 Coeff-En: 0.000D+00 0.279D+00 0.721D+00 Coeff: -0.168D-01 0.390D+00 0.627D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.51D-03 DE=-4.31D-05 OVMax= 3.18D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.69D-06 CP: 1.00D+00 1.09D+00 2.18D-01 E= -3496.07167016182 Delta-E= -0.000016963952 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07167016182 IErMin= 2 ErrMin= 2.57D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-05 BMatP= 8.10D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: -0.157D-01 0.170D+00 0.443D+00 0.402D+00 Coeff-En: 0.000D+00 0.000D+00 0.449D+00 0.551D+00 Coeff: -0.157D-01 0.170D+00 0.443D+00 0.403D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=9.77D-04 DE=-1.70D-05 OVMax= 1.85D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.09D+00 5.38D-01 4.66D-01 E= -3496.07172592257 Delta-E= -0.000055760751 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07172592257 IErMin= 5 ErrMin= 5.67D-05 ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 7.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.590D-01 0.246D+00 0.256D+00 0.444D+00 Coeff: -0.600D-02 0.590D-01 0.246D+00 0.256D+00 0.444D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.71D-04 DE=-5.58D-05 OVMax= 2.33D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.89D-07 CP: 1.00D+00 1.09D+00 5.51D-01 5.18D-01 5.94D-01 E= -3496.07172717946 Delta-E= -0.000001256887 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07172717946 IErMin= 6 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-04-0.475D-02 0.424D-01 0.554D-01 0.214D+00 0.693D+00 Coeff: -0.424D-04-0.475D-02 0.424D-01 0.554D-01 0.214D+00 0.693D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=4.42D-05 DE=-1.26D-06 OVMax= 5.87D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.09D+00 5.57D-01 5.27D-01 6.47D-01 CP: 7.45D-01 E= -3496.07172723849 Delta-E= -0.000000059033 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07172723849 IErMin= 7 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 8.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.889D-02 0.305D-02 0.104D-01 0.904D-01 0.420D+00 Coeff-Com: 0.485D+00 Coeff: 0.539D-03-0.889D-02 0.305D-02 0.104D-01 0.904D-01 0.420D+00 Coeff: 0.485D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.36D-05 DE=-5.90D-08 OVMax= 3.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 5.57D-01 5.29D-01 6.59D-01 CP: 7.98D-01 5.60D-01 E= -3496.07172725147 Delta-E= -0.000000012980 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07172725147 IErMin= 8 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.496D-02-0.352D-02-0.624D-03 0.284D-01 0.170D+00 Coeff-Com: 0.304D+00 0.506D+00 Coeff: 0.340D-03-0.496D-02-0.352D-02-0.624D-03 0.284D-01 0.170D+00 Coeff: 0.304D+00 0.506D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=7.46D-06 DE=-1.30D-08 OVMax= 1.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.95D-08 CP: 1.00D+00 1.09D+00 5.57D-01 5.29D-01 6.64D-01 CP: 8.13D-01 6.32D-01 6.47D-01 E= -3496.07172725364 Delta-E= -0.000000002166 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07172725364 IErMin= 9 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-04-0.103D-02-0.209D-02-0.181D-02 0.455D-03 0.209D-01 Coeff-Com: 0.798D-01 0.262D+00 0.641D+00 Coeff: 0.826D-04-0.103D-02-0.209D-02-0.181D-02 0.455D-03 0.209D-01 Coeff: 0.798D-01 0.262D+00 0.641D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.72D-06 DE=-2.17D-09 OVMax= 3.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.09D+00 5.57D-01 5.29D-01 6.64D-01 CP: 8.16D-01 6.49D-01 7.13D-01 7.69D-01 E= -3496.07172725326 Delta-E= 0.000000000378 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.07172725364 IErMin=10 ErrMin= 7.52D-08 ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-05 0.324D-04-0.716D-03-0.900D-03-0.302D-02-0.794D-02 Coeff-Com: 0.923D-02 0.869D-01 0.355D+00 0.562D+00 Coeff: 0.511D-05 0.324D-04-0.716D-03-0.900D-03-0.302D-02-0.794D-02 Coeff: 0.923D-02 0.869D-01 0.355D+00 0.562D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.52D-09 MaxDP=6.40D-07 DE= 3.78D-10 OVMax= 1.45D-06 SCF Done: E(RB3LYP) = -3496.07172725 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0075 KE= 3.470012147109D+03 PE=-2.704029113028D+04 EE= 1.063996929902D+04 Leave Link 502 at Thu Oct 23 12:12:11 2014, MaxMem= 1048576000 cpu: 2455.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:12:12 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:12:12 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:13:48 2014, MaxMem= 1048576000 cpu: 767.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.89703634D-02-4.10159926D-02 1.68534920D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093251 -0.000292686 -0.001113481 2 6 0.000108522 -0.000810011 -0.000687570 3 6 -0.000206735 0.000632452 0.000641719 4 6 0.000168215 0.000162920 -0.000103898 5 6 0.000361497 0.000176703 0.000144201 6 1 -0.000066941 -0.000035035 -0.000099408 7 1 -0.000062193 -0.000058430 0.000111223 8 1 0.000009579 0.000028143 0.000102685 9 1 0.000293624 -0.000001371 0.000031459 10 8 0.000458341 -0.000230096 0.000443193 11 8 -0.001681802 0.000544233 -0.000523022 12 8 -0.000248162 -0.000485528 0.000251159 13 1 0.000177487 0.000264854 -0.000443290 14 8 -0.000104684 -0.000178333 0.000167729 15 1 -0.000020602 0.000038033 -0.000160716 16 6 -0.000449569 0.000560883 0.000492959 17 8 0.000558515 -0.000080933 0.000115763 18 8 -0.000118366 -0.000318041 0.000001077 19 6 -0.000273320 0.000025748 -0.000148483 20 1 -0.000098521 -0.000075239 -0.000044943 21 1 0.000008394 -0.000038840 -0.000036285 22 1 -0.000005473 0.000099974 0.000059336 23 6 0.000536149 0.000273154 0.000040312 24 6 0.000218678 0.000539800 -0.000307349 25 6 -0.000195069 -0.000255239 -0.000421203 26 6 0.000336230 -0.000158124 -0.000220177 27 6 0.000652673 -0.000022066 0.000953824 28 1 -0.000123844 -0.000133107 -0.000164442 29 1 0.000012429 0.000040038 0.000049458 30 1 -0.000035578 -0.000008161 0.000019304 31 1 0.000032737 0.000058869 -0.000054455 32 1 0.000076329 0.000040060 0.000091770 33 8 -0.000450643 0.000063033 0.000261855 34 8 0.000991921 -0.000591109 -0.000271382 35 8 -0.000235550 0.000286245 0.000341891 36 1 0.000055410 0.000191567 0.000098318 37 8 -0.000184917 0.000121623 0.000129797 38 1 -0.000053794 -0.000070662 -0.000048012 39 6 -0.000088463 -0.000488705 -0.000603435 40 8 -0.000089881 0.000432101 0.000198328 41 8 0.000056312 -0.000120472 0.000197462 42 6 0.000011029 0.000299020 -0.000696541 43 6 0.000219509 -0.000296156 0.000261605 44 6 -0.000126063 -0.000013973 0.000252149 45 6 0.000187149 0.000107016 -0.000386350 46 6 -0.000968788 0.000264761 0.000827377 47 1 0.000004192 -0.000078785 0.000056130 48 1 0.000015138 0.000003480 -0.000001250 49 1 0.000129443 -0.000139447 0.000137176 50 1 0.000006064 0.000040307 -0.000138487 51 1 -0.000168669 -0.000038763 0.000066306 52 8 -0.000210964 0.000013322 0.000082008 53 8 -0.000075923 0.000419313 0.000181349 54 8 -0.000035082 0.000184776 0.000051946 55 1 0.000041236 -0.000122903 -0.000025951 56 8 0.000144746 -0.000311236 0.000365102 57 1 -0.000058021 0.000002169 -0.000302947 58 6 0.000862402 -0.000479777 0.000365188 59 8 -0.000080337 0.000270934 -0.000329816 60 8 -0.000718448 0.000067683 0.000271475 61 6 0.000273802 0.000043698 0.000257751 62 1 -0.000047864 0.000018835 -0.000019520 63 1 -0.000060601 -0.000008408 -0.000057341 64 1 0.000000083 -0.000000387 -0.000105590 65 6 0.000087243 -0.000207847 0.000429658 66 6 -0.000134859 0.000183152 0.000261296 67 6 -0.000305960 0.000161897 -0.000088044 68 6 -0.000065770 0.000175622 0.000223812 69 6 0.000192176 -0.000526517 -0.000780911 70 1 0.000035446 0.000088362 -0.000107652 71 1 -0.000003932 -0.000025039 0.000075390 72 1 0.000034139 0.000009231 -0.000031747 73 1 -0.000139338 -0.000037171 0.000023867 74 1 0.000028333 0.000004251 -0.000040420 75 8 0.000189990 0.000119858 -0.000187473 76 8 0.000076143 -0.000112480 -0.000174428 77 1 -0.000013242 -0.000007614 -0.000004078 78 8 0.000384816 -0.000061196 -0.000107225 79 1 -0.000130475 -0.000041824 -0.000043112 80 8 -0.000208690 -0.000057594 -0.000026854 81 1 0.000249350 0.000097082 -0.000242498 82 6 -0.000335878 -0.000167930 0.000105325 83 8 0.000383851 -0.000040388 -0.000071595 84 8 0.000129304 0.000050923 -0.000067093 85 6 -0.000279161 0.000212272 0.000043039 86 1 0.000029963 -0.000034693 -0.000008070 87 1 0.000027895 -0.000013562 -0.000005758 88 1 0.000030408 -0.000022594 0.000003718 89 6 0.000220165 -0.000219934 -0.000099941 90 1 -0.000008020 0.000041543 0.000028899 91 1 -0.000021796 -0.000020718 0.000037822 92 1 -0.000013136 0.000069384 0.000066389 93 19 -0.000008683 0.000009798 0.000182643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681802 RMS 0.000290622 Leave Link 716 at Thu Oct 23 12:13:48 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003518183 RMS 0.000310923 Search for a local minimum. Step number 62 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31092D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 DE= -5.01D-05 DEPred=-4.45D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.3675D+00 6.4890D-01 Trust test= 1.12D+00 RLast= 2.16D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 ITU= 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00059 0.00269 0.00291 0.00318 0.00363 Eigenvalues --- 0.00384 0.00419 0.00467 0.00533 0.00565 Eigenvalues --- 0.00662 0.00887 0.01012 0.01039 0.01107 Eigenvalues --- 0.01264 0.01332 0.01417 0.01484 0.01500 Eigenvalues --- 0.01527 0.01545 0.01550 0.01562 0.01593 Eigenvalues --- 0.01627 0.01667 0.01710 0.01732 0.01842 Eigenvalues --- 0.01916 0.01984 0.02041 0.02177 0.02233 Eigenvalues --- 0.02425 0.02681 0.02788 0.02876 0.03059 Eigenvalues --- 0.03160 0.03489 0.03522 0.03552 0.03724 Eigenvalues --- 0.03742 0.03898 0.04049 0.04096 0.04380 Eigenvalues --- 0.04418 0.04460 0.04514 0.04553 0.04742 Eigenvalues --- 0.04813 0.04861 0.04929 0.04988 0.05066 Eigenvalues --- 0.05110 0.05276 0.05313 0.05377 0.05463 Eigenvalues --- 0.05596 0.05684 0.05748 0.05809 0.05855 Eigenvalues --- 0.05951 0.06145 0.06203 0.06340 0.06390 Eigenvalues --- 0.06468 0.06574 0.06634 0.06703 0.06790 Eigenvalues --- 0.06949 0.07116 0.07204 0.07313 0.07420 Eigenvalues --- 0.07489 0.07546 0.07649 0.07738 0.07889 Eigenvalues --- 0.08206 0.08410 0.08472 0.08930 0.09127 Eigenvalues --- 0.09259 0.09629 0.10027 0.10200 0.10251 Eigenvalues --- 0.10324 0.10346 0.10382 0.10450 0.10769 Eigenvalues --- 0.10783 0.10823 0.10879 0.11519 0.12061 Eigenvalues --- 0.12255 0.12614 0.13736 0.14325 0.14588 Eigenvalues --- 0.15056 0.15395 0.15568 0.15636 0.15817 Eigenvalues --- 0.15882 0.15906 0.15945 0.15959 0.15985 Eigenvalues --- 0.15995 0.16003 0.16005 0.16016 0.16019 Eigenvalues --- 0.16030 0.16033 0.16057 0.16097 0.16120 Eigenvalues --- 0.16210 0.16305 0.16526 0.16691 0.16923 Eigenvalues --- 0.17138 0.17598 0.17989 0.18405 0.18830 Eigenvalues --- 0.19110 0.19518 0.19697 0.19747 0.19880 Eigenvalues --- 0.20873 0.21191 0.21309 0.22238 0.22582 Eigenvalues --- 0.23146 0.23376 0.23812 0.24014 0.24291 Eigenvalues --- 0.24473 0.24552 0.24737 0.24915 0.24975 Eigenvalues --- 0.25014 0.25138 0.25182 0.25700 0.25716 Eigenvalues --- 0.26055 0.26081 0.26324 0.26586 0.26613 Eigenvalues --- 0.26781 0.27157 0.27423 0.27664 0.28334 Eigenvalues --- 0.28619 0.28941 0.29476 0.29739 0.30548 Eigenvalues --- 0.31000 0.31251 0.31380 0.31467 0.31516 Eigenvalues --- 0.31551 0.31589 0.31605 0.31648 0.31687 Eigenvalues --- 0.31718 0.31773 0.31909 0.31934 0.31982 Eigenvalues --- 0.32035 0.32092 0.32119 0.32226 0.32974 Eigenvalues --- 0.33335 0.33350 0.33572 0.33969 0.34037 Eigenvalues --- 0.34131 0.34164 0.34198 0.34222 0.34239 Eigenvalues --- 0.34371 0.34382 0.34461 0.34856 0.35761 Eigenvalues --- 0.36520 0.38430 0.38569 0.38856 0.39664 Eigenvalues --- 0.40239 0.40841 0.41360 0.41526 0.42343 Eigenvalues --- 0.42842 0.43132 0.43326 0.43574 0.43631 Eigenvalues --- 0.43828 0.44034 0.44373 0.44460 0.44765 Eigenvalues --- 0.45287 0.45596 0.45702 0.45904 0.46027 Eigenvalues --- 0.46184 0.47316 0.47644 0.50733 0.51862 Eigenvalues --- 0.52163 0.52856 0.54248 0.55364 0.55720 Eigenvalues --- 0.56931 0.56991 0.57633 0.57741 0.57881 Eigenvalues --- 0.58017 0.58217 0.59954 0.68632 0.78445 Eigenvalues --- 0.94762 0.97422 0.98377 1.01217 1.01612 Eigenvalues --- 1.50483 1.83777 4.76543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-3.77991594D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.84D-05 SmlDif= 1.00D-05 RMS Error= 0.3892445011D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.93506 0.93742 -0.91581 -0.21152 0.25485 Iteration 1 RMS(Cart)= 0.01747157 RMS(Int)= 0.00021733 Iteration 2 RMS(Cart)= 0.00040737 RMS(Int)= 0.00001560 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001560 ITry= 1 IFail=0 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53433 -0.00018 0.00019 0.00003 0.00023 2.53456 R2 2.57983 -0.00022 -0.00025 -0.00005 -0.00031 2.57952 R3 2.83070 -0.00011 -0.00001 0.00013 0.00012 2.83082 R4 2.89122 0.00054 -0.00072 0.00021 -0.00052 2.89070 R5 2.06159 -0.00002 0.00018 -0.00003 0.00015 2.06174 R6 2.74219 0.00041 0.00056 0.00114 0.00168 2.74386 R7 2.63809 -0.00005 -0.00084 -0.00093 -0.00177 2.63632 R8 2.90118 -0.00015 0.00033 0.00007 0.00040 2.90158 R9 2.08136 0.00012 0.00005 -0.00004 0.00001 2.08137 R10 2.66991 -0.00022 -0.00008 0.00000 -0.00008 2.66983 R11 2.83805 -0.00015 -0.00010 -0.00019 -0.00028 2.83777 R12 2.07533 0.00005 0.00010 0.00009 0.00018 2.07552 R13 2.69920 0.00018 -0.00046 -0.00005 -0.00051 2.69869 R14 2.04552 0.00010 -0.00002 0.00004 0.00002 2.04554 R15 2.72322 -0.00054 0.00055 -0.00026 0.00030 2.72351 R16 1.83597 0.00052 0.00012 0.00011 0.00024 1.83621 R17 1.83548 0.00005 -0.00006 0.00003 -0.00004 1.83545 R18 2.51397 0.00002 -0.00021 0.00008 -0.00013 2.51383 R19 2.31743 -0.00026 0.00013 0.00000 0.00013 2.31756 R20 2.73155 0.00009 0.00056 0.00045 0.00102 2.73257 R21 2.06421 0.00000 -0.00018 -0.00002 -0.00020 2.06402 R22 2.06080 0.00004 -0.00002 -0.00001 -0.00003 2.06077 R23 2.06104 -0.00003 -0.00002 -0.00004 -0.00005 2.06098 R24 2.90337 0.00056 0.00016 -0.00017 0.00000 2.90337 R25 2.07460 0.00018 -0.00022 0.00003 -0.00019 2.07441 R26 2.68275 0.00021 0.00038 -0.00003 0.00035 2.68310 R27 2.89104 -0.00028 0.00002 -0.00063 -0.00061 2.89043 R28 2.92523 0.00013 0.00080 0.00130 0.00209 2.92732 R29 2.06727 0.00007 -0.00016 -0.00010 -0.00027 2.06700 R30 2.70315 -0.00007 -0.00092 -0.00074 -0.00168 2.70147 R31 2.63839 0.00069 0.00084 0.00100 0.00184 2.64023 R32 2.93469 -0.00011 0.00015 -0.00017 -0.00002 2.93467 R33 2.07925 0.00002 0.00014 0.00004 0.00018 2.07943 R34 2.67486 -0.00065 -0.00023 -0.00069 -0.00092 2.67393 R35 2.89820 -0.00011 -0.00033 -0.00006 -0.00038 2.89782 R36 2.07799 -0.00002 0.00000 -0.00006 -0.00006 2.07794 R37 2.68215 0.00019 -0.00003 0.00013 0.00010 2.68225 R38 2.06712 0.00002 -0.00007 -0.00004 -0.00011 2.06701 R39 2.72219 -0.00062 -0.00040 -0.00082 -0.00122 2.72097 R40 1.85312 0.00000 0.00007 0.00014 0.00021 1.85333 R41 1.83444 0.00008 -0.00014 0.00008 -0.00006 1.83437 R42 2.54686 0.00037 0.00015 0.00029 0.00044 2.54730 R43 2.28298 -0.00020 -0.00012 -0.00008 -0.00020 2.28279 R44 2.73863 -0.00016 0.00046 0.00019 0.00065 2.73928 R45 2.91326 0.00021 0.00004 0.00020 0.00024 2.91351 R46 2.08144 -0.00001 -0.00016 -0.00001 -0.00017 2.08127 R47 2.68636 -0.00008 0.00016 0.00029 0.00046 2.68681 R48 2.89502 -0.00040 -0.00010 -0.00044 -0.00055 2.89447 R49 2.90891 -0.00019 0.00001 -0.00053 -0.00052 2.90839 R50 2.05357 0.00017 0.00004 -0.00001 0.00003 2.05360 R51 2.73281 0.00001 -0.00047 0.00020 -0.00026 2.73255 R52 2.65619 -0.00010 -0.00026 -0.00007 -0.00032 2.65586 R53 2.94819 0.00003 -0.00022 -0.00007 -0.00029 2.94790 R54 2.08107 0.00000 0.00003 -0.00003 -0.00001 2.08106 R55 2.67996 0.00000 0.00010 0.00010 0.00019 2.68015 R56 2.89700 0.00051 0.00037 0.00097 0.00134 2.89834 R57 2.07481 -0.00003 0.00007 -0.00007 0.00001 2.07482 R58 2.69528 0.00021 -0.00065 0.00003 -0.00061 2.69466 R59 2.05802 0.00011 0.00013 0.00005 0.00018 2.05820 R60 2.71928 -0.00086 0.00016 -0.00018 -0.00003 2.71925 R61 1.83982 -0.00004 -0.00011 -0.00005 -0.00016 1.83966 R62 1.83404 -0.00001 -0.00003 0.00004 0.00001 1.83404 R63 2.59781 0.00020 -0.00022 0.00025 0.00004 2.59785 R64 2.27121 0.00013 0.00015 0.00003 0.00018 2.27139 R65 6.56203 0.00017 0.00897 0.00337 0.01234 6.57437 R66 2.73685 0.00017 -0.00007 0.00009 0.00002 2.73687 R67 2.06747 0.00001 0.00005 0.00004 0.00009 2.06756 R68 2.06127 -0.00003 -0.00003 -0.00007 -0.00010 2.06117 R69 2.06504 -0.00004 0.00016 0.00008 0.00024 2.06528 R70 2.90631 0.00022 0.00010 0.00059 0.00069 2.90700 R71 2.08027 -0.00009 -0.00020 -0.00025 -0.00044 2.07983 R72 2.69427 0.00018 -0.00026 0.00004 -0.00022 2.69405 R73 2.89299 -0.00001 -0.00034 -0.00007 -0.00041 2.89258 R74 2.89936 0.00007 0.00004 -0.00014 -0.00011 2.89925 R75 2.07030 0.00003 -0.00003 0.00001 -0.00002 2.07027 R76 2.66520 0.00003 -0.00005 0.00007 0.00002 2.66522 R77 2.67552 -0.00021 0.00020 -0.00019 0.00001 2.67553 R78 2.90328 0.00016 -0.00007 -0.00024 -0.00031 2.90297 R79 2.05917 -0.00007 -0.00012 -0.00014 -0.00026 2.05891 R80 2.69550 -0.00027 0.00013 0.00022 0.00035 2.69585 R81 2.90676 0.00021 0.00036 0.00005 0.00041 2.90717 R82 2.07549 -0.00003 -0.00002 -0.00006 -0.00009 2.07541 R83 2.68906 0.00000 -0.00027 0.00001 -0.00026 2.68879 R84 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2.36626 D160 -1.87892 0.00007 0.00371 0.00064 0.00434 -1.87458 D161 0.24896 -0.00012 0.00491 -0.00027 0.00464 0.25360 D162 -1.82406 -0.00007 0.00439 0.00070 0.00509 -1.81897 D163 0.21861 0.00004 0.00418 0.00059 0.00477 0.22338 D164 2.34648 -0.00015 0.00539 -0.00032 0.00507 2.35155 D165 0.82439 0.00005 -0.00467 -0.00185 -0.00652 0.81787 D166 2.97023 0.00011 -0.00549 -0.00243 -0.00793 2.96230 D167 -1.24365 0.00004 -0.00492 -0.00234 -0.00726 -1.25091 D168 -1.31710 -0.00057 -0.00355 -0.00052 -0.00407 -1.32118 D169 0.71208 0.00014 -0.00253 0.00020 -0.00234 0.70974 D170 2.83272 -0.00010 -0.00281 -0.00118 -0.00399 2.82874 D171 2.94480 -0.00046 -0.00376 -0.00024 -0.00400 2.94080 D172 -1.30920 0.00024 -0.00274 0.00048 -0.00227 -1.31146 D173 0.81144 0.00000 -0.00302 -0.00090 -0.00391 0.80753 D174 0.86166 -0.00047 -0.00413 -0.00008 -0.00421 0.85745 D175 2.89085 0.00024 -0.00311 0.00064 -0.00248 2.88837 D176 -1.27170 0.00000 -0.00339 -0.00073 -0.00412 -1.27582 D177 -1.26846 -0.00008 0.00471 -0.00284 0.00186 -1.26659 D178 2.86680 -0.00013 0.00551 -0.00366 0.00185 2.86865 D179 0.81381 -0.00031 0.00578 -0.00375 0.00204 0.81585 D180 -3.01883 -0.00041 0.00345 0.00099 0.00445 -3.01438 D181 -0.96360 -0.00051 0.00445 0.00160 0.00606 -0.95754 D182 1.21176 -0.00056 0.00490 0.00104 0.00594 1.21770 D183 1.20420 0.00022 0.00200 0.00694 0.00894 1.21314 D184 -1.94794 -0.00006 0.00391 0.00616 0.01006 -1.93789 D185 2.35512 -0.00013 0.00512 0.00831 0.01344 2.36856 D186 1.21090 0.00007 -0.00835 -0.00337 -0.01172 1.19918 D187 -3.01118 -0.00002 -0.00838 -0.00356 -0.01194 -3.02312 D188 -0.92829 0.00010 -0.00820 -0.00328 -0.01148 -0.93976 D189 -3.02871 -0.00034 0.00241 0.00071 0.00311 -3.02560 D190 1.10807 0.00016 0.00048 -0.00014 0.00033 1.10840 D191 -0.97215 -0.00005 0.00126 0.00080 0.00206 -0.97008 D192 1.14623 -0.00038 0.00206 0.00116 0.00322 1.14945 D193 -1.00017 0.00012 0.00013 0.00030 0.00044 -0.99973 D194 -3.08039 -0.00009 0.00092 0.00125 0.00217 -3.07822 D195 -1.00844 -0.00025 0.00056 0.00013 0.00069 -1.00775 D196 3.12835 0.00024 -0.00137 -0.00073 -0.00209 3.12625 D197 1.04813 0.00004 -0.00059 0.00022 -0.00036 1.04777 D198 0.98433 -0.00009 0.00150 0.00076 0.00226 0.98660 D199 -1.10172 -0.00010 0.00176 0.00099 0.00276 -1.09896 D200 -3.13987 -0.00002 0.00123 0.00107 0.00230 -3.13757 D201 2.54213 -0.00003 -0.02187 -0.01900 -0.04088 2.50126 D202 -0.64852 -0.00004 -0.02208 -0.01799 -0.04007 -0.68859 D203 -1.70606 0.00005 -0.02350 -0.01935 -0.04285 -1.74891 D204 1.38648 0.00005 -0.02370 -0.01834 -0.04204 1.34444 D205 0.37014 0.00003 -0.02223 -0.01947 -0.04170 0.32845 D206 -2.82051 0.00002 -0.02243 -0.01846 -0.04089 -2.86140 D207 2.98667 -0.00001 -0.00089 0.00102 0.00013 2.98680 D208 0.92830 -0.00002 -0.00143 0.00115 -0.00028 0.92802 D209 -1.10930 0.00005 -0.00123 0.00090 -0.00033 -1.10963 D210 0.96028 0.00005 -0.00086 0.00092 0.00006 0.96034 D211 -1.09809 0.00005 -0.00140 0.00105 -0.00035 -1.09845 D212 -3.13569 0.00012 -0.00120 0.00080 -0.00041 -3.13610 D213 -1.19679 0.00004 -0.00138 0.00130 -0.00009 -1.19688 D214 3.02802 0.00003 -0.00192 0.00142 -0.00050 3.02752 D215 0.99043 0.00010 -0.00173 0.00117 -0.00055 0.98987 D216 -0.94943 0.00000 -0.00120 -0.00128 -0.00248 -0.95191 D217 -3.04502 0.00003 -0.00088 -0.00131 -0.00219 -3.04721 D218 1.12925 0.00003 -0.00065 -0.00184 -0.00249 1.12675 D219 -2.96873 -0.00001 0.00090 -0.00008 0.00082 -2.96791 D220 -0.86621 0.00003 0.00032 0.00004 0.00036 -0.86585 D221 1.17908 -0.00002 0.00029 0.00053 0.00082 1.17991 D222 -1.03147 -0.00008 0.00242 -0.00004 0.00238 -1.02909 D223 0.98672 -0.00003 0.00208 -0.00005 0.00203 0.98875 D224 3.09977 -0.00002 0.00142 0.00016 0.00158 3.10135 D225 1.02396 -0.00005 0.00290 -0.00007 0.00282 1.02678 D226 3.04215 0.00000 0.00256 -0.00008 0.00247 3.04463 D227 -1.12799 0.00000 0.00190 0.00013 0.00203 -1.12596 D228 3.06841 -0.00006 0.00294 -0.00002 0.00292 3.07133 D229 -1.19658 -0.00001 0.00260 -0.00003 0.00257 -1.19401 D230 0.91646 0.00000 0.00194 0.00018 0.00212 0.91858 D231 -0.79658 -0.00007 0.00180 -0.00007 0.00173 -0.79484 D232 1.35785 -0.00005 0.00171 -0.00010 0.00161 1.35946 D233 -2.85628 -0.00004 0.00190 -0.00022 0.00168 -2.85460 D234 -1.00554 -0.00006 -0.00249 -0.00175 -0.00425 -1.00978 D235 1.03790 0.00001 -0.00192 -0.00071 -0.00263 1.03527 D236 3.10766 0.00003 -0.00297 -0.00147 -0.00444 3.10322 D237 -3.05193 -0.00006 -0.00224 -0.00172 -0.00395 -3.05588 D238 -1.00849 0.00002 -0.00166 -0.00068 -0.00234 -1.01083 D239 1.06127 0.00003 -0.00271 -0.00143 -0.00415 1.05712 D240 1.15444 -0.00021 -0.00167 -0.00234 -0.00401 1.15043 D241 -3.08531 -0.00013 -0.00109 -0.00130 -0.00240 -3.08770 D242 -1.01555 -0.00012 -0.00215 -0.00206 -0.00420 -1.01975 D243 -1.54341 0.00009 -0.00723 -0.00393 -0.01116 -1.55457 D244 2.61405 0.00019 -0.00867 -0.00381 -0.01248 2.60157 D245 0.56672 0.00004 -0.00795 -0.00408 -0.01202 0.55469 D246 3.08915 0.00000 -0.00084 -0.00015 -0.00098 3.08817 D247 -0.00131 -0.00001 -0.00054 -0.00117 -0.00171 -0.00302 D248 1.06165 0.00000 0.00011 -0.00086 -0.00075 1.06090 D249 -3.13462 0.00000 0.00016 -0.00060 -0.00044 -3.13506 D250 -1.04556 -0.00001 0.00019 -0.00068 -0.00049 -1.04606 Item Value Threshold Converged? Maximum Force 0.003518 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.148239 0.001800 NO RMS Displacement 0.017425 0.001200 NO Predicted change in Energy=-3.510959D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:13:49 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330804 -0.005498 2.266897 2 6 0 -4.317702 -0.458562 0.111012 3 6 0 -5.600389 0.160615 0.668946 4 6 0 -5.794825 -0.240741 2.138202 5 6 0 -4.511265 -0.075006 2.899816 6 1 0 -6.437477 -0.239230 0.075210 7 1 0 -6.556053 0.426405 2.564517 8 1 0 -4.559055 -0.005222 3.978959 9 1 0 -4.389548 -1.546976 0.087949 10 8 0 -3.168489 -0.079821 0.913596 11 8 0 -4.062994 0.103460 -1.140192 12 8 0 -5.544462 1.571261 0.614269 13 1 0 -5.303314 1.802253 -0.298231 14 8 0 -6.176260 -1.612028 2.254398 15 1 0 -7.125657 -1.681768 2.061630 16 6 0 -2.020329 0.319927 2.915572 17 8 0 -1.712869 -0.124889 4.130977 18 8 0 -1.210419 1.037205 2.337979 19 6 0 -2.360199 -1.230773 4.801006 20 1 0 -3.040879 -0.840191 5.560669 21 1 0 -2.899997 -1.865929 4.097860 22 1 0 -1.556907 -1.789147 5.283088 23 6 0 -2.568321 0.094389 -2.972703 24 6 0 -1.285030 -1.297715 -1.390834 25 6 0 -2.132001 -2.514339 -1.840372 26 6 0 -3.532861 -2.103163 -2.369716 27 6 0 -3.804843 -0.594024 -2.374691 28 1 0 -2.382256 -0.308740 -3.976635 29 1 0 -2.278681 -3.111686 -0.927950 30 1 0 -3.511887 -2.366749 -3.437046 31 1 0 -4.664857 -0.407035 -3.024183 32 1 0 -1.578784 -1.075526 -0.360902 33 8 0 -1.424346 -0.096801 -2.153740 34 8 0 0.084135 -1.560035 -1.298075 35 8 0 -1.522555 -3.298318 -2.848406 36 1 0 -0.715246 -3.708743 -2.472038 37 8 0 -4.607829 -2.766547 -1.722401 38 1 0 -4.573048 -3.706023 -1.964161 39 6 0 -2.855448 1.584388 -3.165012 40 8 0 -2.110467 2.403971 -2.396691 41 8 0 -3.698602 1.961748 -3.943441 42 6 0 1.779685 -0.394716 -2.604970 43 6 0 2.660448 -1.116422 -0.458043 44 6 0 3.010662 -2.388004 -1.251210 45 6 0 1.876040 -2.814026 -2.233360 46 6 0 0.901426 -1.655662 -2.479656 47 1 0 2.627932 -0.653253 -3.258138 48 1 0 3.162054 -3.192490 -0.514572 49 1 0 2.370848 -3.049411 -3.184805 50 1 0 0.300464 -1.812065 -3.374440 51 1 0 1.851935 -1.322246 0.238302 52 8 0 2.255280 -0.025897 -1.316832 53 8 0 3.805675 -0.664274 0.219620 54 8 0 4.175965 -2.180813 -2.032649 55 1 0 4.828189 -1.759384 -1.445527 56 8 0 1.106749 -3.924466 -1.776788 57 1 0 1.646966 -4.727337 -1.850949 58 6 0 1.076587 0.777816 -3.295542 59 8 0 1.183152 2.007153 -2.689544 60 8 0 0.454021 0.626486 -4.312517 61 6 0 2.495878 2.618188 -2.719943 62 1 0 2.740362 2.905284 -3.747013 63 1 0 2.425961 3.511277 -2.097701 64 1 0 3.254570 1.942534 -2.317065 65 6 0 5.050839 0.300121 1.997343 66 6 0 4.287060 2.522500 1.516045 67 6 0 2.893684 1.995302 1.149447 68 6 0 2.613374 0.714123 1.949370 69 6 0 3.698112 -0.323805 1.613584 70 1 0 5.045998 0.462153 3.085935 71 1 0 2.890178 1.748682 0.088205 72 1 0 2.713629 0.933177 3.020881 73 1 0 3.542375 -1.234847 2.202312 74 1 0 4.584665 3.342905 0.853793 75 8 0 5.277615 1.536813 1.325337 76 8 0 4.187432 2.967636 2.856383 77 1 0 4.996690 3.453565 3.083938 78 8 0 1.881272 2.983945 1.330408 79 1 0 2.043585 3.402009 2.194865 80 8 0 1.311089 0.200874 1.694171 81 1 0 0.664861 0.592905 2.312963 82 6 0 6.194170 -0.677914 1.715839 83 8 0 7.299098 -0.078119 1.272811 84 8 0 6.082247 -1.864700 1.938299 85 6 0 8.431816 -0.948387 1.057043 86 1 0 8.191284 -1.703954 0.305514 87 1 0 9.231955 -0.296656 0.708607 88 1 0 8.711015 -1.444457 1.989344 89 6 0 -2.345877 3.814985 -2.630895 90 1 0 -1.676827 4.340644 -1.949338 91 1 0 -2.112481 4.064636 -3.667470 92 1 0 -3.387750 4.064798 -2.421434 93 19 0 -0.295244 1.606345 -0.207642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0784667 0.0383103 0.0344625 Leave Link 202 at Thu Oct 23 12:13:49 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9434.5484611458 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:13:49 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 789 789 795 802 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:13:52 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:13:52 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000567 0.002946 0.003815 Rot= 1.000000 0.000217 0.000199 0.000034 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84190528949 Leave Link 401 at Thu Oct 23 12:14:12 2014, MaxMem= 1048576000 cpu: 160.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06803506309 DIIS: error= 1.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06803506309 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.41D-05 MaxDP=1.13D-02 OVMax= 1.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.41D-05 CP: 1.00D+00 E= -3496.07170804812 Delta-E= -0.003672985031 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07170804812 IErMin= 2 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.658D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.13D-03 DE=-3.67D-03 OVMax= 1.85D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.07D+00 E= -3496.07172969694 Delta-E= -0.000021648822 Rises=F Damp=F DIIS: error= 9.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07172969694 IErMin= 3 ErrMin= 9.76D-05 ErrMax= 9.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.589D+00 0.458D+00 Coeff: -0.470D-01 0.589D+00 0.458D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=7.96D-04 DE=-2.16D-05 OVMax= 1.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 1.09D+00 4.57D-01 E= -3496.07176154095 Delta-E= -0.000031844011 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07176154095 IErMin= 4 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.173D+00 0.268D+00 0.574D+00 Coeff: -0.152D-01 0.173D+00 0.268D+00 0.574D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=3.74D-04 DE=-3.18D-05 OVMax= 7.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.09D+00 5.34D-01 6.69D-01 E= -3496.07176510767 Delta-E= -0.000003566724 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07176510767 IErMin= 5 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 5.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.633D-01 0.135D+00 0.362D+00 0.445D+00 Coeff: -0.589D-02 0.633D-01 0.135D+00 0.362D+00 0.445D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.34D-04 DE=-3.57D-06 OVMax= 2.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.73D-07 CP: 1.00D+00 1.09D+00 5.46D-01 7.40D-01 5.83D-01 E= -3496.07176567473 Delta-E= -0.000000567055 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07176567473 IErMin= 6 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-08 BMatP= 7.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03-0.269D-02 0.197D-01 0.828D-01 0.230D+00 0.670D+00 Coeff: -0.111D-03-0.269D-02 0.197D-01 0.828D-01 0.230D+00 0.670D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=2.57D-05 DE=-5.67D-07 OVMax= 4.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.09D+00 5.52D-01 7.53D-01 6.46D-01 CP: 7.23D-01 E= -3496.07176571034 Delta-E= -0.000000035607 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07176571034 IErMin= 7 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-09 BMatP= 4.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-03-0.820D-02-0.173D-02 0.135D-01 0.904D-01 0.381D+00 Coeff-Com: 0.525D+00 Coeff: 0.512D-03-0.820D-02-0.173D-02 0.135D-01 0.904D-01 0.381D+00 Coeff: 0.525D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.40D-05 DE=-3.56D-08 OVMax= 1.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 1.09D+00 5.51D-01 7.56D-01 6.58D-01 CP: 7.75D-01 6.11D-01 E= -3496.07176571525 Delta-E= -0.000000004913 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07176571525 IErMin= 8 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 7.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.480D-02-0.331D-02-0.108D-02 0.294D-01 0.159D+00 Coeff-Com: 0.331D+00 0.490D+00 Coeff: 0.329D-03-0.480D-02-0.331D-02-0.108D-02 0.294D-01 0.159D+00 Coeff: 0.331D+00 0.490D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=5.23D-06 DE=-4.91D-09 OVMax= 7.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.09D+00 5.51D-01 7.56D-01 6.62D-01 CP: 7.90D-01 6.77D-01 6.30D-01 E= -3496.07176571585 Delta-E= -0.000000000602 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07176571585 IErMin= 9 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-04-0.123D-02-0.147D-02-0.277D-02 0.131D-02 0.249D-01 Coeff-Com: 0.986D-01 0.284D+00 0.597D+00 Coeff: 0.939D-04-0.123D-02-0.147D-02-0.277D-02 0.131D-02 0.249D-01 Coeff: 0.986D-01 0.284D+00 0.597D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.37D-06 DE=-6.02D-10 OVMax= 2.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.97D-09 CP: 1.00D+00 1.09D+00 5.51D-01 7.56D-01 6.62D-01 CP: 7.93D-01 6.97D-01 6.98D-01 7.38D-01 E= -3496.07176571589 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07176571589 IErMin=10 ErrMin= 7.00D-08 ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-05 0.767D-05-0.337D-03-0.133D-02-0.328D-02-0.763D-02 Coeff-Com: 0.982D-02 0.915D-01 0.330D+00 0.581D+00 Coeff: 0.558D-05 0.767D-05-0.337D-03-0.133D-02-0.328D-02-0.763D-02 Coeff: 0.982D-02 0.915D-01 0.330D+00 0.581D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=5.50D-07 DE=-4.00D-11 OVMax= 9.68D-07 SCF Done: E(RB3LYP) = -3496.07176572 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470009223221D+03 PE=-2.704088942121D+04 EE= 1.064025997113D+04 Leave Link 502 at Thu Oct 23 12:19:17 2014, MaxMem= 1048576000 cpu: 2431.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:19:18 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:19:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:20:55 2014, MaxMem= 1048576000 cpu: 771.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.47739298D-02-3.81157658D-02 1.65284099D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041778 -0.000069433 -0.000886780 2 6 0.000402499 -0.000734960 -0.000674655 3 6 -0.000347509 0.000549245 0.000682448 4 6 0.000136242 0.000381675 -0.000186075 5 6 0.000319594 0.000129516 0.000069044 6 1 -0.000050119 0.000040579 -0.000100829 7 1 -0.000073079 -0.000098975 0.000117007 8 1 0.000006040 0.000011511 0.000095544 9 1 0.000303212 -0.000117308 -0.000083566 10 8 0.000447292 -0.000511906 0.000274350 11 8 -0.001841359 0.000517086 -0.000698785 12 8 -0.000336141 -0.000461702 0.000104240 13 1 0.000239272 0.000246869 -0.000261967 14 8 -0.000062436 -0.000293931 0.000210722 15 1 -0.000013868 0.000058702 -0.000173732 16 6 -0.000610538 0.000874530 0.000334908 17 8 0.000486170 -0.000388044 0.000208386 18 8 0.000001881 -0.000559047 0.000090020 19 6 -0.000066109 0.000133835 -0.000231226 20 1 -0.000107711 -0.000038160 -0.000023633 21 1 0.000026708 -0.000050138 0.000024940 22 1 -0.000014863 0.000061360 0.000107024 23 6 0.000662018 0.000158646 0.000209009 24 6 0.000681491 0.000044672 -0.000168490 25 6 -0.000364207 -0.000018117 -0.000214515 26 6 0.000226708 -0.000296452 -0.000147632 27 6 0.000694360 0.000110178 0.000984185 28 1 -0.000073877 -0.000128925 -0.000219624 29 1 0.000086524 0.000044222 0.000011505 30 1 -0.000052593 -0.000013098 0.000020121 31 1 0.000019430 0.000047236 -0.000036135 32 1 0.000031572 0.000052118 0.000106434 33 8 -0.000509484 0.000344198 0.000069692 34 8 0.000612641 -0.000457316 -0.000155963 35 8 -0.000050664 0.000208752 0.000188754 36 1 0.000006753 0.000254464 0.000083128 37 8 -0.000143558 0.000308430 0.000175718 38 1 -0.000000253 -0.000080686 -0.000025096 39 6 -0.000022089 -0.000391288 -0.000373986 40 8 -0.000186160 0.000487305 0.000084283 41 8 0.000018438 -0.000010785 0.000133516 42 6 0.000000810 0.000326619 -0.000517451 43 6 0.000086383 -0.000402825 0.000250486 44 6 -0.000139593 -0.000002070 0.000315672 45 6 0.000143122 0.000247368 -0.000478701 46 6 -0.000804272 0.000170970 0.000643677 47 1 0.000034423 -0.000109488 0.000021676 48 1 0.000006048 -0.000024481 -0.000019765 49 1 0.000144486 -0.000150275 0.000139916 50 1 -0.000012381 0.000022623 -0.000119689 51 1 -0.000203603 -0.000015197 0.000127144 52 8 -0.000251921 0.000009775 0.000146728 53 8 0.000076351 0.000670017 -0.000038623 54 8 -0.000015387 0.000171637 0.000058950 55 1 0.000080330 -0.000104870 -0.000015930 56 8 0.000057307 -0.000417847 0.000465980 57 1 -0.000033504 0.000039056 -0.000343252 58 6 0.000726741 -0.000371542 0.000363222 59 8 -0.000064772 0.000327672 -0.000326088 60 8 -0.000703610 -0.000084513 0.000302794 61 6 0.000215376 -0.000003652 0.000244917 62 1 -0.000047072 0.000014882 -0.000003746 63 1 -0.000009897 -0.000026187 -0.000012680 64 1 -0.000007750 0.000060013 -0.000096447 65 6 0.000018701 -0.000102690 0.000256697 66 6 -0.000093147 0.000163880 0.000165453 67 6 -0.000360431 0.000236652 -0.000045589 68 6 0.000103685 0.000214321 0.000177902 69 6 0.000092884 -0.000598668 -0.000485338 70 1 0.000036988 0.000065505 -0.000067519 71 1 -0.000030796 -0.000050642 -0.000046038 72 1 0.000046838 -0.000027595 -0.000022689 73 1 -0.000138200 -0.000049205 -0.000012397 74 1 0.000050408 0.000005444 -0.000035651 75 8 0.000154566 0.000075145 -0.000115921 76 8 0.000098521 -0.000088675 -0.000142068 77 1 -0.000027085 -0.000012868 -0.000009634 78 8 0.000404895 -0.000129386 -0.000134216 79 1 -0.000115675 -0.000064307 -0.000046898 80 8 -0.000517330 -0.000224816 0.000019836 81 1 0.000330081 0.000143843 -0.000244414 82 6 -0.000211797 -0.000067167 0.000324940 83 8 0.000347754 -0.000090327 -0.000113119 84 8 0.000068889 -0.000035990 -0.000182735 85 6 -0.000320682 0.000245568 0.000039696 86 1 0.000045678 -0.000037699 -0.000012142 87 1 0.000023512 -0.000009729 -0.000006782 88 1 0.000026858 -0.000023239 0.000009893 89 6 0.000212559 -0.000414694 -0.000074140 90 1 0.000021353 0.000022446 0.000000261 91 1 -0.000015925 -0.000001651 0.000020504 92 1 -0.000038336 0.000057254 0.000077921 93 19 0.000067172 0.000106750 -0.000126891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841359 RMS 0.000289432 Leave Link 716 at Thu Oct 23 12:20:55 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249791 RMS 0.000300768 Search for a local minimum. Step number 63 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30077D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 DE= -3.85D-05 DEPred=-3.51D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.3675D+00 4.7287D-01 Trust test= 1.10D+00 RLast= 1.58D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 ITU= 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00277 0.00295 0.00307 0.00359 Eigenvalues --- 0.00383 0.00417 0.00460 0.00501 0.00567 Eigenvalues --- 0.00655 0.00894 0.01013 0.01022 0.01102 Eigenvalues --- 0.01241 0.01332 0.01427 0.01489 0.01499 Eigenvalues --- 0.01514 0.01535 0.01551 0.01560 0.01591 Eigenvalues --- 0.01641 0.01666 0.01710 0.01798 0.01867 Eigenvalues --- 0.01919 0.01983 0.02036 0.02175 0.02233 Eigenvalues --- 0.02424 0.02615 0.02788 0.02897 0.03041 Eigenvalues --- 0.03158 0.03481 0.03527 0.03555 0.03727 Eigenvalues --- 0.03744 0.03899 0.04076 0.04112 0.04379 Eigenvalues --- 0.04413 0.04458 0.04515 0.04549 0.04739 Eigenvalues --- 0.04810 0.04920 0.04932 0.04990 0.05069 Eigenvalues --- 0.05113 0.05294 0.05340 0.05371 0.05472 Eigenvalues --- 0.05599 0.05681 0.05747 0.05848 0.05894 Eigenvalues --- 0.05980 0.06136 0.06255 0.06324 0.06374 Eigenvalues --- 0.06474 0.06545 0.06630 0.06701 0.06785 Eigenvalues --- 0.06938 0.07117 0.07189 0.07298 0.07408 Eigenvalues --- 0.07499 0.07540 0.07652 0.07740 0.07889 Eigenvalues --- 0.08196 0.08316 0.08507 0.08961 0.09141 Eigenvalues --- 0.09340 0.09627 0.10003 0.10193 0.10252 Eigenvalues --- 0.10323 0.10345 0.10383 0.10432 0.10768 Eigenvalues --- 0.10783 0.10825 0.10880 0.11510 0.11987 Eigenvalues --- 0.12246 0.12607 0.13670 0.14320 0.14564 Eigenvalues --- 0.15107 0.15412 0.15544 0.15632 0.15830 Eigenvalues --- 0.15883 0.15902 0.15941 0.15963 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16017 0.16022 Eigenvalues --- 0.16030 0.16037 0.16075 0.16095 0.16123 Eigenvalues --- 0.16207 0.16304 0.16519 0.16696 0.16920 Eigenvalues --- 0.17135 0.17606 0.18018 0.18423 0.18807 Eigenvalues --- 0.19102 0.19535 0.19732 0.19771 0.19878 Eigenvalues --- 0.20890 0.21227 0.21318 0.22235 0.22552 Eigenvalues --- 0.23092 0.23364 0.23830 0.24019 0.24270 Eigenvalues --- 0.24469 0.24549 0.24598 0.24924 0.24986 Eigenvalues --- 0.25011 0.25155 0.25224 0.25711 0.25800 Eigenvalues --- 0.25995 0.26116 0.26404 0.26582 0.26730 Eigenvalues --- 0.26788 0.27055 0.27521 0.27613 0.28362 Eigenvalues --- 0.28671 0.29112 0.29469 0.29683 0.30629 Eigenvalues --- 0.30988 0.31261 0.31407 0.31463 0.31518 Eigenvalues --- 0.31543 0.31589 0.31622 0.31657 0.31674 Eigenvalues --- 0.31720 0.31776 0.31914 0.31934 0.31991 Eigenvalues --- 0.32043 0.32092 0.32117 0.32211 0.33328 Eigenvalues --- 0.33332 0.33571 0.33736 0.33963 0.34043 Eigenvalues --- 0.34144 0.34163 0.34222 0.34239 0.34322 Eigenvalues --- 0.34370 0.34429 0.34461 0.34751 0.36052 Eigenvalues --- 0.36627 0.38338 0.38596 0.38824 0.39645 Eigenvalues --- 0.40338 0.40842 0.41357 0.41500 0.42343 Eigenvalues --- 0.42893 0.43133 0.43317 0.43547 0.43616 Eigenvalues --- 0.43809 0.44088 0.44323 0.44511 0.44748 Eigenvalues --- 0.45289 0.45623 0.45733 0.45874 0.46028 Eigenvalues --- 0.46118 0.47363 0.47687 0.50370 0.51801 Eigenvalues --- 0.52145 0.52900 0.54331 0.55564 0.56293 Eigenvalues --- 0.56933 0.57515 0.57641 0.57752 0.57897 Eigenvalues --- 0.58017 0.58218 0.63896 0.68090 0.76667 Eigenvalues --- 0.94356 0.97426 0.98375 1.01057 1.01736 Eigenvalues --- 1.62297 1.79658 4.60782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-4.10556157D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.02D-05 SmlDif= 1.00D-05 RMS Error= 0.4227015165D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.37362 0.34623 -0.93983 -0.41713 0.63711 Iteration 1 RMS(Cart)= 0.01617997 RMS(Int)= 0.00009431 Iteration 2 RMS(Cart)= 0.00028103 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001087 ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53456 -0.00012 0.00030 0.00012 0.00042 2.53498 R2 2.57952 -0.00003 -0.00127 -0.00010 -0.00137 2.57816 R3 2.83082 -0.00002 0.00070 0.00002 0.00072 2.83155 R4 2.89070 0.00065 -0.00034 0.00048 0.00015 2.89085 R5 2.06174 0.00010 0.00019 0.00009 0.00029 2.06203 R6 2.74386 0.00037 0.00167 0.00073 0.00241 2.74628 R7 2.63632 -0.00003 -0.00179 -0.00097 -0.00276 2.63356 R8 2.90158 -0.00021 0.00033 -0.00003 0.00030 2.90187 R9 2.08137 0.00008 0.00011 -0.00002 0.00009 2.08146 R10 2.66983 -0.00022 -0.00054 -0.00005 -0.00059 2.66924 R11 2.83777 -0.00008 -0.00018 -0.00010 -0.00028 2.83748 R12 2.07552 0.00003 0.00013 0.00007 0.00021 2.07572 R13 2.69869 0.00026 -0.00021 -0.00007 -0.00027 2.69841 R14 2.04554 0.00010 -0.00008 -0.00005 -0.00013 2.04541 R15 2.72351 -0.00083 -0.00065 -0.00039 -0.00104 2.72247 R16 1.83621 0.00036 0.00058 -0.00009 0.00048 1.83670 R17 1.83545 0.00004 0.00000 0.00001 0.00001 1.83546 R18 2.51383 0.00025 0.00003 0.00030 0.00033 2.51416 R19 2.31756 -0.00037 -0.00020 -0.00003 -0.00023 2.31733 R20 2.73257 -0.00006 0.00095 0.00020 0.00115 2.73372 R21 2.06402 0.00004 -0.00018 0.00000 -0.00018 2.06384 R22 2.06077 0.00000 -0.00004 0.00004 0.00000 2.06077 R23 2.06098 0.00001 -0.00008 -0.00004 -0.00012 2.06086 R24 2.90337 0.00051 0.00033 -0.00007 0.00027 2.90364 R25 2.07441 0.00024 -0.00014 0.00011 -0.00003 2.07438 R26 2.68310 -0.00012 -0.00001 -0.00014 -0.00015 2.68295 R27 2.89043 -0.00022 -0.00069 -0.00030 -0.00099 2.88944 R28 2.92732 -0.00001 0.00164 0.00126 0.00289 2.93020 R29 2.06700 0.00010 -0.00039 -0.00010 -0.00049 2.06651 R30 2.70147 0.00004 -0.00161 -0.00064 -0.00226 2.69921 R31 2.64023 0.00008 0.00164 0.00062 0.00227 2.64250 R32 2.93467 -0.00005 -0.00033 0.00002 -0.00031 2.93436 R33 2.07943 -0.00003 0.00016 0.00012 0.00028 2.07971 R34 2.67393 -0.00047 -0.00127 -0.00039 -0.00166 2.67227 R35 2.89782 -0.00017 -0.00015 -0.00019 -0.00033 2.89749 R36 2.07794 -0.00002 -0.00022 0.00012 -0.00010 2.07784 R37 2.68225 0.00007 0.00025 -0.00004 0.00022 2.68246 R38 2.06701 0.00001 -0.00008 -0.00003 -0.00011 2.06690 R39 2.72097 -0.00056 -0.00179 -0.00105 -0.00284 2.71813 R40 1.85333 -0.00007 0.00018 0.00010 0.00028 1.85361 R41 1.83437 0.00009 -0.00010 0.00005 -0.00005 1.83432 R42 2.54730 0.00015 0.00054 0.00032 0.00086 2.54816 R43 2.28279 -0.00010 -0.00027 -0.00006 -0.00033 2.28246 R44 2.73928 -0.00036 0.00028 0.00014 0.00042 2.73970 R45 2.91351 0.00010 0.00055 0.00008 0.00063 2.91414 R46 2.08127 0.00004 -0.00022 0.00000 -0.00022 2.08105 R47 2.68681 -0.00017 0.00045 0.00012 0.00057 2.68738 R48 2.89447 -0.00021 -0.00075 -0.00029 -0.00104 2.89343 R49 2.90839 -0.00018 -0.00032 -0.00035 -0.00067 2.90772 R50 2.05360 0.00023 0.00007 0.00003 0.00010 2.05370 R51 2.73255 -0.00005 -0.00021 -0.00013 -0.00035 2.73220 R52 2.65586 -0.00021 -0.00070 -0.00013 -0.00082 2.65504 R53 2.94790 0.00006 -0.00006 0.00000 -0.00006 2.94784 R54 2.08106 0.00000 -0.00006 -0.00003 -0.00009 2.08097 R55 2.68015 0.00004 0.00015 0.00009 0.00024 2.68039 R56 2.89834 0.00041 0.00095 0.00049 0.00144 2.89978 R57 2.07482 -0.00002 -0.00008 -0.00004 -0.00012 2.07470 R58 2.69466 0.00032 -0.00041 0.00014 -0.00027 2.69439 R59 2.05820 0.00010 0.00026 0.00014 0.00039 2.05860 R60 2.71925 -0.00081 -0.00123 -0.00043 -0.00167 2.71759 R61 1.83966 0.00000 -0.00012 0.00001 -0.00011 1.83955 R62 1.83404 -0.00002 -0.00005 -0.00004 -0.00009 1.83395 R63 2.59785 0.00027 0.00019 -0.00020 -0.00001 2.59783 R64 2.27139 0.00012 0.00009 0.00019 0.00029 2.27168 R65 6.57437 -0.00011 0.00115 0.00468 0.00583 6.58020 R66 2.73687 0.00015 0.00023 0.00005 0.00028 2.73714 R67 2.06756 0.00000 0.00005 0.00003 0.00008 2.06764 R68 2.06117 -0.00003 -0.00009 -0.00007 -0.00016 2.06101 R69 2.06528 -0.00008 0.00017 0.00005 0.00021 2.06549 R70 2.90700 0.00012 0.00034 0.00022 0.00056 2.90756 R71 2.07983 -0.00006 -0.00043 -0.00031 -0.00074 2.07909 R72 2.69405 0.00012 0.00038 0.00013 0.00050 2.69456 R73 2.89258 -0.00002 -0.00025 -0.00017 -0.00043 2.89215 R74 2.89925 0.00013 0.00016 -0.00006 0.00010 2.89935 R75 2.07027 0.00004 0.00001 -0.00001 0.00000 2.07027 R76 2.66522 -0.00003 0.00025 0.00018 0.00042 2.66564 R77 2.67553 -0.00018 -0.00022 -0.00018 -0.00040 2.67514 R78 2.90297 0.00021 -0.00018 0.00002 -0.00016 2.90281 R79 2.05891 0.00006 -0.00002 0.00006 0.00004 2.05895 R80 2.69585 -0.00036 -0.00018 0.00017 -0.00001 2.69584 R81 2.90717 0.00015 0.00059 0.00035 0.00094 2.90812 R82 2.07541 -0.00002 -0.00014 -0.00002 -0.00017 2.07524 R83 2.68879 0.00024 -0.00006 -0.00004 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-1.29170 -0.00001 0.00062 0.00013 0.00075 -1.29095 D125 2.86615 0.00004 0.00212 0.00048 0.00260 2.86875 D126 -1.48246 0.00009 0.00134 0.00003 0.00137 -1.48108 D127 2.81073 0.00005 0.00136 0.00031 0.00167 2.81240 D128 0.68539 0.00011 0.00287 0.00066 0.00353 0.68892 D129 0.70171 -0.00015 -0.00313 -0.00109 -0.00422 0.69749 D130 -1.34531 0.00010 -0.00313 -0.00061 -0.00374 -1.34905 D131 2.90610 -0.00006 -0.00289 -0.00061 -0.00350 2.90259 D132 2.32338 0.00026 -0.00177 0.00434 0.00256 2.32594 D133 -0.80880 0.00046 -0.00215 0.00566 0.00350 -0.80529 D134 1.47539 0.00035 -0.00125 0.00088 -0.00037 1.47502 D135 -1.91683 0.00004 -0.00126 0.00447 0.00321 -1.91362 D136 1.23418 0.00024 -0.00164 0.00579 0.00415 1.23833 D137 -2.76482 0.00013 -0.00074 0.00101 0.00027 -2.76454 D138 0.16240 0.00019 -0.00178 0.00415 0.00237 0.16477 D139 -2.96978 0.00039 -0.00216 0.00547 0.00331 -2.96647 D140 -0.68560 0.00028 -0.00126 0.00069 -0.00056 -0.68616 D141 1.19111 0.00007 -0.00381 -0.00294 -0.00675 1.18436 D142 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0.00272 2.36899 D160 -1.87458 0.00007 0.00136 0.00184 0.00320 -1.87138 D161 0.25360 -0.00012 0.00178 0.00187 0.00365 0.25725 D162 -1.81897 -0.00006 0.00124 0.00199 0.00322 -1.81575 D163 0.22338 0.00005 0.00157 0.00213 0.00369 0.22707 D164 2.35155 -0.00014 0.00199 0.00216 0.00415 2.35570 D165 0.81787 0.00010 0.00050 -0.00057 -0.00007 0.81780 D166 2.96230 0.00007 -0.00024 -0.00129 -0.00153 2.96077 D167 -1.25091 0.00004 0.00007 -0.00123 -0.00116 -1.25207 D168 -1.32118 -0.00046 -0.00075 -0.00098 -0.00173 -1.32291 D169 0.70974 0.00023 0.00030 -0.00055 -0.00025 0.70949 D170 2.82874 -0.00008 -0.00130 -0.00094 -0.00223 2.82650 D171 2.94080 -0.00039 -0.00101 -0.00113 -0.00214 2.93866 D172 -1.31146 0.00029 0.00004 -0.00070 -0.00066 -1.31212 D173 0.80753 -0.00001 -0.00156 -0.00108 -0.00264 0.80489 D174 0.85745 -0.00042 -0.00145 -0.00158 -0.00303 0.85442 D175 2.88837 0.00027 -0.00040 -0.00115 -0.00155 2.88682 D176 -1.27582 -0.00004 -0.00199 -0.00153 -0.00353 -1.27935 D177 -1.26659 -0.00014 -0.00423 -0.00570 -0.00992 -1.27651 D178 2.86865 -0.00010 -0.00353 -0.00531 -0.00885 2.85981 D179 0.81585 -0.00033 -0.00391 -0.00573 -0.00964 0.80620 D180 -3.01438 -0.00026 0.00017 -0.00015 0.00002 -3.01436 D181 -0.95754 -0.00034 0.00024 0.00024 0.00048 -0.95706 D182 1.21770 -0.00042 -0.00018 0.00016 -0.00002 1.21768 D183 1.21314 0.00003 0.00454 -0.00152 0.00301 1.21615 D184 -1.93789 -0.00017 0.00493 -0.00284 0.00208 -1.93581 D185 2.36856 0.00009 0.00811 0.00320 0.01131 2.37988 D186 1.19918 0.00008 -0.01412 -0.00504 -0.01917 1.18001 D187 -3.02312 0.00002 -0.01411 -0.00545 -0.01957 -3.04269 D188 -0.93976 0.00009 -0.01345 -0.00533 -0.01878 -0.95855 D189 -3.02560 -0.00038 -0.00181 0.00184 0.00003 -3.02557 D190 1.10840 0.00019 -0.00197 0.00134 -0.00062 1.10778 D191 -0.97008 -0.00003 -0.00078 0.00173 0.00095 -0.96913 D192 1.14945 -0.00045 -0.00169 0.00129 -0.00040 1.14905 D193 -0.99973 0.00012 -0.00184 0.00080 -0.00105 -1.00078 D194 -3.07822 -0.00011 -0.00066 0.00118 0.00052 -3.07770 D195 -1.00775 -0.00030 -0.00189 0.00141 -0.00049 -1.00824 D196 3.12625 0.00027 -0.00205 0.00092 -0.00114 3.12511 D197 1.04777 0.00005 -0.00086 0.00130 0.00043 1.04820 D198 0.98660 -0.00014 0.00252 0.00000 0.00252 0.98911 D199 -1.09896 -0.00013 0.00246 -0.00005 0.00241 -1.09655 D200 -3.13757 -0.00008 0.00189 -0.00054 0.00134 -3.13623 D201 2.50126 -0.00006 -0.02393 -0.00210 -0.02603 2.47523 D202 -0.68859 0.00003 -0.02099 -0.00172 -0.02270 -0.71129 D203 -1.74891 0.00001 -0.02366 -0.00271 -0.02638 -1.77528 D204 1.34444 0.00009 -0.02071 -0.00232 -0.02305 1.32139 D205 0.32845 0.00003 -0.02303 -0.00189 -0.02492 0.30352 D206 -2.86140 0.00012 -0.02009 -0.00151 -0.02159 -2.88299 D207 2.98680 -0.00001 -0.00026 0.00013 -0.00012 2.98667 D208 0.92802 -0.00002 -0.00012 -0.00021 -0.00033 0.92769 D209 -1.10963 0.00004 0.00004 -0.00027 -0.00023 -1.10987 D210 0.96034 0.00005 -0.00013 0.00042 0.00029 0.96063 D211 -1.09845 0.00004 0.00001 0.00008 0.00009 -1.09835 D212 -3.13610 0.00010 0.00017 0.00001 0.00019 -3.13591 D213 -1.19688 0.00004 -0.00031 0.00021 -0.00010 -1.19698 D214 3.02752 0.00003 -0.00017 -0.00013 -0.00030 3.02722 D215 0.98987 0.00009 -0.00001 -0.00020 -0.00021 0.98967 D216 -0.95191 0.00002 -0.00158 -0.00062 -0.00221 -0.95412 D217 -3.04721 0.00003 -0.00125 -0.00039 -0.00164 -3.04885 D218 1.12675 0.00005 -0.00138 -0.00049 -0.00187 1.12488 D219 -2.96791 -0.00002 0.00049 0.00025 0.00074 -2.96717 D220 -0.86585 0.00004 0.00021 0.00026 0.00046 -0.86538 D221 1.17991 -0.00001 0.00035 0.00028 0.00063 1.18053 D222 -1.02909 -0.00007 0.00114 0.00009 0.00122 -1.02787 D223 0.98875 -0.00004 0.00097 0.00031 0.00128 0.99003 D224 3.10135 -0.00005 0.00135 -0.00010 0.00125 3.10260 D225 1.02678 -0.00003 0.00096 0.00044 0.00140 1.02818 D226 3.04463 0.00000 0.00080 0.00066 0.00145 3.04608 D227 -1.12596 -0.00001 0.00117 0.00025 0.00142 -1.12454 D228 3.07133 -0.00006 0.00094 0.00050 0.00144 3.07277 D229 -1.19401 -0.00003 0.00077 0.00072 0.00149 -1.19252 D230 0.91858 -0.00004 0.00115 0.00031 0.00146 0.92004 D231 -0.79484 -0.00006 -0.00001 -0.00058 -0.00060 -0.79544 D232 1.35946 -0.00005 0.00041 -0.00098 -0.00057 1.35889 D233 -2.85460 -0.00005 0.00028 -0.00079 -0.00051 -2.85511 D234 -1.00978 0.00002 -0.00012 -0.00104 -0.00116 -1.01094 D235 1.03527 0.00004 0.00004 -0.00065 -0.00061 1.03466 D236 3.10322 0.00010 -0.00065 -0.00108 -0.00172 3.10149 D237 -3.05588 -0.00001 -0.00026 -0.00112 -0.00138 -3.05726 D238 -1.01083 0.00000 -0.00010 -0.00073 -0.00084 -1.01167 D239 1.05712 0.00007 -0.00079 -0.00116 -0.00195 1.05517 D240 1.15043 -0.00011 -0.00062 -0.00125 -0.00187 1.14856 D241 -3.08770 -0.00010 -0.00046 -0.00086 -0.00132 -3.08903 D242 -1.01975 -0.00004 -0.00115 -0.00129 -0.00244 -1.02219 D243 -1.55457 0.00008 -0.01180 -0.00433 -0.01613 -1.57070 D244 2.60157 0.00021 -0.01147 -0.00459 -0.01607 2.58550 D245 0.55469 0.00008 -0.01149 -0.00479 -0.01628 0.53841 D246 3.08817 0.00004 0.00139 -0.00034 0.00105 3.08922 D247 -0.00302 -0.00006 -0.00165 -0.00071 -0.00237 -0.00539 D248 1.06090 0.00001 -0.00059 -0.00003 -0.00062 1.06028 D249 -3.13506 0.00001 -0.00049 0.00025 -0.00023 -3.13529 D250 -1.04606 -0.00001 -0.00049 0.00012 -0.00037 -1.04643 Item Value Threshold Converged? Maximum Force 0.003250 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.103837 0.001800 NO RMS Displacement 0.016090 0.001200 NO Predicted change in Energy=-3.728198D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:20:55 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334845 -0.010701 2.263106 2 6 0 -4.325106 -0.449942 0.108207 3 6 0 -5.606976 0.168066 0.669531 4 6 0 -5.800297 -0.239547 2.137374 5 6 0 -4.514447 -0.086163 2.897413 6 1 0 -6.444690 -0.229656 0.075167 7 1 0 -6.556094 0.430790 2.568598 8 1 0 -4.559960 -0.030986 3.977430 9 1 0 -4.394638 -1.538726 0.088653 10 8 0 -3.174681 -0.067091 0.909412 11 8 0 -4.076769 0.110102 -1.143536 12 8 0 -5.550181 1.578547 0.619740 13 1 0 -5.315917 1.813014 -0.293939 14 8 0 -6.191140 -1.608530 2.247542 15 1 0 -7.140959 -1.670829 2.054268 16 6 0 -2.024277 0.304802 2.917355 17 8 0 -1.720752 -0.152401 4.129339 18 8 0 -1.211244 1.024704 2.347727 19 6 0 -2.366901 -1.271016 4.780425 20 1 0 -3.059316 -0.895139 5.536758 21 1 0 -2.893383 -1.902379 4.063897 22 1 0 -1.564014 -1.827873 5.264782 23 6 0 -2.555864 0.098182 -2.959369 24 6 0 -1.281433 -1.295470 -1.372286 25 6 0 -2.133461 -2.510410 -1.822083 26 6 0 -3.529185 -2.096916 -2.362594 27 6 0 -3.799564 -0.587695 -2.373074 28 1 0 -2.360042 -0.309492 -3.959587 29 1 0 -2.289327 -3.101831 -0.907151 30 1 0 -3.500423 -2.362872 -3.429101 31 1 0 -4.651320 -0.400788 -3.033283 32 1 0 -1.568251 -1.076615 -0.339961 33 8 0 -1.421521 -0.090733 -2.126736 34 8 0 0.088093 -1.564530 -1.286365 35 8 0 -1.522504 -3.302317 -2.821739 36 1 0 -0.713290 -3.707559 -2.443466 37 8 0 -4.609969 -2.757810 -1.722202 38 1 0 -4.572103 -3.698484 -1.958677 39 6 0 -2.838311 1.587212 -3.161686 40 8 0 -2.099770 2.409603 -2.389363 41 8 0 -3.673550 1.961885 -3.949619 42 6 0 1.777460 -0.398504 -2.601881 43 6 0 2.664467 -1.115309 -0.456251 44 6 0 3.016296 -2.386339 -1.248898 45 6 0 1.877962 -2.816962 -2.224676 46 6 0 0.900272 -1.659900 -2.469660 47 1 0 2.622603 -0.658478 -3.258298 48 1 0 3.174263 -3.189561 -0.512331 49 1 0 2.368568 -3.054860 -3.177597 50 1 0 0.297184 -1.819096 -3.362772 51 1 0 1.855302 -1.321658 0.239263 52 8 0 2.259600 -0.026318 -1.316817 53 8 0 3.807938 -0.661077 0.222079 54 8 0 4.176811 -2.175336 -2.036644 55 1 0 4.830610 -1.749973 -1.454224 56 8 0 1.112441 -3.926454 -1.759987 57 1 0 1.649885 -4.730391 -1.841746 58 6 0 1.071745 0.773326 -3.289752 59 8 0 1.185303 2.003557 -2.686861 60 8 0 0.440284 0.622356 -4.301463 61 6 0 2.498908 2.612104 -2.732390 62 1 0 2.741656 2.879191 -3.765296 63 1 0 2.430941 3.517130 -2.127571 64 1 0 3.257198 1.942428 -2.318619 65 6 0 5.049998 0.308926 1.998562 66 6 0 4.286310 2.529700 1.510602 67 6 0 2.893210 2.001907 1.143593 68 6 0 2.611805 0.722202 1.945324 69 6 0 3.697871 -0.316487 1.613924 70 1 0 5.043162 0.474267 3.086250 71 1 0 2.890619 1.753599 0.082721 72 1 0 2.709630 0.943185 3.016573 73 1 0 3.541051 -1.225325 2.206107 74 1 0 4.584292 3.348805 0.846913 75 8 0 5.277048 1.543450 1.322113 76 8 0 4.185663 2.977332 2.849811 77 1 0 4.994455 3.464196 3.077058 78 8 0 1.880904 2.991100 1.322089 79 1 0 2.042184 3.410198 2.186197 80 8 0 1.310125 0.208821 1.687594 81 1 0 0.664451 0.590471 2.313170 82 6 0 6.192719 -0.671010 1.722468 83 8 0 7.289739 -0.079495 1.249352 84 8 0 6.085542 -1.852978 1.971109 85 6 0 8.420518 -0.952893 1.036248 86 1 0 8.170103 -1.726115 0.306184 87 1 0 9.214274 -0.308326 0.660907 88 1 0 8.714628 -1.426990 1.975366 89 6 0 -2.330921 3.820100 -2.632159 90 1 0 -1.677343 4.348147 -1.937469 91 1 0 -2.075212 4.066735 -3.664173 92 1 0 -3.377063 4.070031 -2.445792 93 19 0 -0.295189 1.622113 -0.201706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0785574 0.0382967 0.0345048 Leave Link 202 at Thu Oct 23 12:20:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9436.2886907108 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:20:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.99D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 790 791 795 795 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:20:58 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:20:58 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000398 0.002655 0.003515 Rot= 1.000000 0.000110 0.000056 -0.000015 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84207944606 Leave Link 401 at Thu Oct 23 12:21:18 2014, MaxMem= 1048576000 cpu: 160.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06980481368 DIIS: error= 9.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06980481368 IErMin= 1 ErrMin= 9.23D-04 ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=6.17D-03 OVMax= 7.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.31D-05 CP: 1.00D+00 E= -3496.07180988556 Delta-E= -0.002005071879 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07180988556 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.579D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=7.78D-04 DE=-2.01D-03 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.06D+00 E= -3496.07181031252 Delta-E= -0.000000426960 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07181031252 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-05 BMatP= 2.46D-05 IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 Coeff-Com: -0.493D-01 0.637D+00 0.412D+00 Coeff-En: 0.000D+00 0.495D+00 0.505D+00 Coeff: -0.234D-01 0.563D+00 0.461D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.37D-06 MaxDP=9.29D-04 DE=-4.27D-07 OVMax= 1.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.08D-06 CP: 1.00D+00 1.08D+00 3.66D-01 E= -3496.07183786444 Delta-E= -0.000027551918 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07183786444 IErMin= 4 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-06 BMatP= 2.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.194D+00 0.301D+00 0.523D+00 Coeff: -0.178D-01 0.194D+00 0.301D+00 0.523D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=3.94D-04 DE=-2.76D-05 OVMax= 5.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.08D+00 4.88D-01 6.24D-01 E= -3496.07184271319 Delta-E= -0.000004848751 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07184271319 IErMin= 5 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 6.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-02 0.614D-01 0.154D+00 0.339D+00 0.452D+00 Coeff: -0.639D-02 0.614D-01 0.154D+00 0.339D+00 0.452D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=1.02D-04 DE=-4.85D-06 OVMax= 1.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.62D-07 CP: 1.00D+00 1.09D+00 5.03D-01 6.82D-01 6.12D-01 E= -3496.07184313285 Delta-E= -0.000000419665 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07184313285 IErMin= 6 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-03-0.111D-02 0.295D-01 0.857D-01 0.209D+00 0.677D+00 Coeff: -0.400D-03-0.111D-02 0.295D-01 0.857D-01 0.209D+00 0.677D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.98D-05 DE=-4.20D-07 OVMax= 2.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.09D+00 5.08D-01 6.96D-01 6.51D-01 CP: 7.38D-01 E= -3496.07184314904 Delta-E= -0.000000016187 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07184314904 IErMin= 7 ErrMin= 8.54D-07 ErrMax= 8.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.715D-02 0.868D-03 0.135D-01 0.687D-01 0.356D+00 Coeff-Com: 0.568D+00 Coeff: 0.409D-03-0.715D-02 0.868D-03 0.135D-01 0.687D-01 0.356D+00 Coeff: 0.568D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.91D-08 MaxDP=9.93D-06 DE=-1.62D-08 OVMax= 1.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 1.09D+00 5.07D-01 6.98D-01 6.64D-01 CP: 7.88D-01 6.30D-01 E= -3496.07184315164 Delta-E= -0.000000002603 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07184315164 IErMin= 8 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.410D-02-0.240D-02-0.628D-03 0.191D-01 0.138D+00 Coeff-Com: 0.329D+00 0.520D+00 Coeff: 0.277D-03-0.410D-02-0.240D-02-0.628D-03 0.191D-01 0.138D+00 Coeff: 0.329D+00 0.520D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=5.38D-06 DE=-2.60D-09 OVMax= 1.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 1.09D+00 5.07D-01 6.99D-01 6.66D-01 CP: 8.00D-01 7.16D-01 6.29D-01 E= -3496.07184315200 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07184315200 IErMin= 9 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-04-0.128D-02-0.149D-02-0.243D-02 0.657D-03 0.271D-01 Coeff-Com: 0.112D+00 0.326D+00 0.540D+00 Coeff: 0.982D-04-0.128D-02-0.149D-02-0.243D-02 0.657D-03 0.271D-01 Coeff: 0.112D+00 0.326D+00 0.540D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.02D-06 DE=-3.60D-10 OVMax= 4.07D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.09D+00 5.07D-01 6.99D-01 6.67D-01 CP: 8.04D-01 7.18D-01 7.23D-01 6.44D-01 E= -3496.07184315209 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 5.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07184315209 IErMin=10 ErrMin= 5.73D-08 ErrMax= 5.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.621D-04-0.443D-03-0.123D-02-0.253D-02-0.611D-02 Coeff-Com: 0.117D-01 0.104D+00 0.310D+00 0.584D+00 Coeff: 0.120D-04-0.621D-04-0.443D-03-0.123D-02-0.253D-02-0.611D-02 Coeff: 0.117D-01 0.104D+00 0.310D+00 0.584D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=4.50D-07 DE=-8.91D-11 OVMax= 7.89D-07 SCF Done: E(RB3LYP) = -3496.07184315 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470014239725D+03 PE=-2.704437062562D+04 EE= 1.064199585203D+04 Leave Link 502 at Thu Oct 23 12:26:23 2014, MaxMem= 1048576000 cpu: 2429.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:26:24 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:26:24 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:28:00 2014, MaxMem= 1048576000 cpu: 767.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.71493946D-02-2.40520126D-02 1.60773724D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047762 0.000169343 -0.000055660 2 6 0.000697191 -0.000733907 -0.000161242 3 6 -0.000340847 0.000236347 0.000621761 4 6 0.000082708 0.000530899 -0.000266160 5 6 0.000286454 0.000034866 -0.000116356 6 1 -0.000044641 0.000093834 -0.000078257 7 1 -0.000079916 -0.000123455 0.000113607 8 1 0.000015010 0.000019554 0.000104907 9 1 0.000276989 -0.000046465 -0.000142657 10 8 0.000341872 -0.000749045 -0.000139081 11 8 -0.001932458 0.000842338 -0.000969814 12 8 -0.000329947 -0.000233803 -0.000146369 13 1 0.000213678 0.000200656 0.000012566 14 8 -0.000009749 -0.000342801 0.000227938 15 1 -0.000008828 0.000063520 -0.000155975 16 6 -0.000650458 0.000665821 -0.000030053 17 8 0.000299242 -0.000642762 0.000277215 18 8 0.000056807 -0.000294847 -0.000039469 19 6 0.000105779 0.000392486 -0.000315430 20 1 -0.000087750 -0.000038611 0.000028532 21 1 -0.000018531 -0.000045396 0.000050672 22 1 -0.000014413 0.000023371 0.000120287 23 6 0.000591550 -0.000151884 0.000215263 24 6 0.001252698 -0.000727197 0.000061543 25 6 -0.000454708 0.000501553 0.000228044 26 6 0.000053717 -0.000468822 -0.000190498 27 6 0.000726495 0.000119508 0.000922822 28 1 0.000042587 -0.000106121 -0.000241283 29 1 0.000163180 0.000014007 -0.000056481 30 1 -0.000038194 -0.000025625 -0.000010382 31 1 0.000012031 -0.000009389 -0.000062819 32 1 -0.000077168 0.000098745 0.000139568 33 8 -0.000561694 0.000702496 -0.000161260 34 8 -0.000174151 -0.000320461 0.000120126 35 8 0.000229910 -0.000000791 -0.000172583 36 1 -0.000141679 0.000239342 0.000197578 37 8 -0.000102375 0.000402691 0.000126278 38 1 0.000003079 -0.000106988 -0.000080726 39 6 -0.000017884 -0.000213086 -0.000045892 40 8 -0.000341796 0.000468339 -0.000057791 41 8 -0.000001856 0.000097747 0.000011912 42 6 0.000003095 0.000363052 -0.000174863 43 6 -0.000083646 -0.000440934 0.000233681 44 6 -0.000110030 0.000003134 0.000343050 45 6 0.000117515 0.000421668 -0.000456036 46 6 -0.000335029 0.000126628 0.000109425 47 1 0.000081335 -0.000099874 -0.000062656 48 1 0.000005671 -0.000039729 -0.000038062 49 1 0.000132276 -0.000159485 0.000117764 50 1 -0.000010600 0.000019147 -0.000054410 51 1 -0.000147481 -0.000011103 0.000139251 52 8 -0.000363491 -0.000115003 0.000001795 53 8 0.000398597 0.000588373 -0.000285607 54 8 0.000016088 0.000103604 0.000029688 55 1 0.000043868 -0.000074018 0.000001676 56 8 -0.000091234 -0.000475458 0.000383459 57 1 0.000018370 0.000045231 -0.000316975 58 6 0.000400307 -0.000239574 0.000417634 59 8 0.000039619 0.000421302 -0.000495453 60 8 -0.000614207 -0.000239192 0.000244639 61 6 0.000186014 -0.000132970 0.000270833 62 1 -0.000078551 0.000047962 0.000008806 63 1 0.000053767 -0.000034991 0.000037842 64 1 -0.000011855 0.000156645 -0.000095704 65 6 -0.000034136 0.000050467 -0.000114460 66 6 -0.000002625 0.000083551 -0.000047511 67 6 -0.000264296 0.000197355 -0.000021310 68 6 0.000248508 0.000112619 0.000077550 69 6 -0.000043669 -0.000430753 0.000130471 70 1 0.000041548 0.000115773 0.000075966 71 1 -0.000042780 -0.000047092 -0.000039568 72 1 0.000046348 -0.000016770 0.000000151 73 1 -0.000095566 -0.000024212 -0.000113553 74 1 0.000065363 0.000012548 -0.000030020 75 8 0.000050843 0.000051325 0.000141365 76 8 0.000088768 -0.000070422 -0.000045512 77 1 -0.000034769 -0.000023326 -0.000016347 78 8 0.000321813 -0.000051330 -0.000116684 79 1 -0.000074100 -0.000054881 -0.000023264 80 8 -0.000446699 -0.000295765 -0.000005763 81 1 0.000221379 0.000114437 -0.000163752 82 6 -0.000172380 -0.000042297 0.000138410 83 8 0.000263910 -0.000128182 -0.000032405 84 8 0.000105142 -0.000093561 -0.000128234 85 6 -0.000302463 0.000221577 0.000074410 86 1 0.000035495 -0.000020391 -0.000020694 87 1 0.000010850 0.000002033 -0.000009771 88 1 0.000036942 -0.000028788 0.000011175 89 6 0.000174067 -0.000517555 -0.000039869 90 1 0.000065166 -0.000009235 -0.000050745 91 1 -0.000004234 0.000027159 0.000011226 92 1 -0.000061808 0.000028220 0.000061702 93 19 0.000083292 0.000067078 0.000052878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932458 RMS 0.000286311 Leave Link 716 at Thu Oct 23 12:28:00 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908149 RMS 0.000247639 Search for a local minimum. Step number 64 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24764D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 DE= -7.74D-05 DEPred=-3.73D-05 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.3675D+00 4.1049D-01 Trust test= 2.08D+00 RLast= 1.37D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 ITU= 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00060 0.00240 0.00292 0.00315 0.00371 Eigenvalues --- 0.00375 0.00418 0.00469 0.00493 0.00567 Eigenvalues --- 0.00649 0.00866 0.00939 0.01015 0.01104 Eigenvalues --- 0.01189 0.01312 0.01408 0.01474 0.01494 Eigenvalues --- 0.01502 0.01533 0.01551 0.01560 0.01593 Eigenvalues --- 0.01640 0.01685 0.01710 0.01805 0.01873 Eigenvalues --- 0.01921 0.01999 0.02029 0.02176 0.02233 Eigenvalues --- 0.02421 0.02534 0.02787 0.02891 0.03050 Eigenvalues --- 0.03163 0.03520 0.03554 0.03656 0.03736 Eigenvalues --- 0.03790 0.03905 0.04072 0.04094 0.04353 Eigenvalues --- 0.04412 0.04474 0.04525 0.04542 0.04756 Eigenvalues --- 0.04811 0.04917 0.04945 0.05012 0.05078 Eigenvalues --- 0.05114 0.05292 0.05322 0.05367 0.05439 Eigenvalues --- 0.05596 0.05691 0.05749 0.05848 0.05920 Eigenvalues --- 0.06015 0.06090 0.06217 0.06254 0.06379 Eigenvalues --- 0.06473 0.06527 0.06628 0.06714 0.06780 Eigenvalues --- 0.06899 0.07117 0.07158 0.07281 0.07400 Eigenvalues --- 0.07501 0.07527 0.07679 0.07746 0.07915 Eigenvalues --- 0.08185 0.08221 0.08515 0.08942 0.09144 Eigenvalues --- 0.09319 0.09588 0.10004 0.10178 0.10260 Eigenvalues --- 0.10324 0.10350 0.10386 0.10435 0.10780 Eigenvalues --- 0.10784 0.10832 0.10883 0.11510 0.11904 Eigenvalues --- 0.12272 0.12570 0.13551 0.14312 0.14738 Eigenvalues --- 0.15104 0.15404 0.15468 0.15643 0.15833 Eigenvalues --- 0.15878 0.15891 0.15940 0.15965 0.15988 Eigenvalues --- 0.15998 0.16000 0.16009 0.16018 0.16027 Eigenvalues --- 0.16031 0.16072 0.16090 0.16093 0.16157 Eigenvalues --- 0.16219 0.16297 0.16520 0.16702 0.16898 Eigenvalues --- 0.17233 0.17698 0.18163 0.18437 0.18923 Eigenvalues --- 0.19082 0.19541 0.19729 0.19809 0.19879 Eigenvalues --- 0.20817 0.21192 0.21299 0.21921 0.22746 Eigenvalues --- 0.23247 0.23318 0.23754 0.24003 0.24244 Eigenvalues --- 0.24444 0.24555 0.24661 0.24962 0.24995 Eigenvalues --- 0.25025 0.25155 0.25272 0.25711 0.25817 Eigenvalues --- 0.26100 0.26146 0.26498 0.26625 0.26724 Eigenvalues --- 0.26781 0.27012 0.27510 0.27548 0.28372 Eigenvalues --- 0.28680 0.29150 0.29474 0.29606 0.30801 Eigenvalues --- 0.31007 0.31304 0.31450 0.31482 0.31495 Eigenvalues --- 0.31577 0.31605 0.31641 0.31654 0.31719 Eigenvalues --- 0.31730 0.31815 0.31910 0.31962 0.31984 Eigenvalues --- 0.32018 0.32099 0.32130 0.32242 0.33207 Eigenvalues --- 0.33331 0.33563 0.33787 0.33877 0.34046 Eigenvalues --- 0.34075 0.34163 0.34219 0.34223 0.34241 Eigenvalues --- 0.34371 0.34390 0.34461 0.34805 0.36461 Eigenvalues --- 0.37317 0.38573 0.38819 0.39110 0.39810 Eigenvalues --- 0.40734 0.40940 0.41347 0.41457 0.42309 Eigenvalues --- 0.42876 0.43123 0.43274 0.43457 0.43798 Eigenvalues --- 0.43869 0.44175 0.44423 0.44518 0.44971 Eigenvalues --- 0.45346 0.45663 0.45709 0.45926 0.46014 Eigenvalues --- 0.46594 0.47332 0.49053 0.49565 0.51520 Eigenvalues --- 0.52402 0.52890 0.54365 0.55518 0.56359 Eigenvalues --- 0.56936 0.57635 0.57745 0.57811 0.57895 Eigenvalues --- 0.58017 0.58219 0.64982 0.66241 0.73957 Eigenvalues --- 0.94228 0.97439 0.98385 1.00764 1.02526 Eigenvalues --- 1.60304 1.76741 4.41050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-3.95325964D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.06D-05 SmlDif= 1.00D-05 RMS Error= 0.6502668292D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.84702 0.38430 -0.92206 -1.43672 1.12746 Iteration 1 RMS(Cart)= 0.02984370 RMS(Int)= 0.00037058 Iteration 2 RMS(Cart)= 0.00177980 RMS(Int)= 0.00003564 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00003563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003563 ITry= 1 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53498 -0.00012 0.00053 0.00019 0.00072 2.53570 R2 2.57816 0.00008 -0.00168 -0.00034 -0.00203 2.57613 R3 2.83155 -0.00022 0.00115 -0.00019 0.00096 2.83251 R4 2.89085 0.00057 0.00037 0.00013 0.00050 2.89135 R5 2.06203 0.00003 0.00022 0.00000 0.00022 2.06225 R6 2.74628 0.00000 0.00392 0.00134 0.00526 2.75153 R7 2.63356 0.00012 -0.00387 -0.00163 -0.00550 2.62807 R8 2.90187 -0.00015 0.00055 -0.00049 0.00006 2.90194 R9 2.08146 0.00004 0.00006 -0.00006 -0.00001 2.08145 R10 2.66924 -0.00004 -0.00070 -0.00048 -0.00118 2.66806 R11 2.83748 0.00013 -0.00041 -0.00017 -0.00057 2.83692 R12 2.07572 0.00002 0.00034 -0.00003 0.00031 2.07603 R13 2.69841 0.00028 -0.00032 0.00024 -0.00007 2.69834 R14 2.04541 0.00011 -0.00015 0.00003 -0.00012 2.04529 R15 2.72247 -0.00070 -0.00151 -0.00047 -0.00198 2.72049 R16 1.83670 0.00009 0.00081 0.00004 0.00086 1.83755 R17 1.83546 0.00004 0.00006 0.00010 0.00015 1.83561 R18 2.51416 0.00032 0.00039 0.00013 0.00052 2.51468 R19 2.31733 -0.00012 -0.00021 -0.00014 -0.00036 2.31697 R20 2.73372 -0.00029 0.00179 0.00011 0.00190 2.73563 R21 2.06384 0.00006 -0.00027 0.00005 -0.00022 2.06362 R22 2.06077 0.00000 0.00001 -0.00009 -0.00007 2.06069 R23 2.06086 0.00003 -0.00020 0.00001 -0.00020 2.06066 R24 2.90364 0.00028 0.00024 0.00022 0.00053 2.90418 R25 2.07438 0.00027 0.00002 0.00008 0.00010 2.07448 R26 2.68295 0.00015 -0.00021 0.00001 -0.00020 2.68274 R27 2.88944 -0.00006 -0.00191 0.00039 -0.00153 2.88791 R28 2.93020 -0.00026 0.00463 0.00158 0.00614 2.93635 R29 2.06651 0.00017 -0.00063 -0.00055 -0.00118 2.06533 R30 2.69921 0.00070 -0.00354 -0.00001 -0.00362 2.69559 R31 2.64250 -0.00033 0.00381 0.00028 0.00409 2.64659 R32 2.93436 -0.00004 -0.00059 -0.00044 -0.00103 2.93333 R33 2.07971 -0.00008 0.00039 0.00001 0.00040 2.08011 R34 2.67227 -0.00011 -0.00278 -0.00016 -0.00294 2.66934 R35 2.89749 -0.00012 -0.00042 -0.00028 -0.00065 2.89684 R36 2.07784 0.00002 -0.00015 -0.00020 -0.00035 2.07749 R37 2.68246 -0.00004 0.00045 -0.00003 0.00042 2.68289 R38 2.06690 0.00003 -0.00015 -0.00020 -0.00034 2.06655 R39 2.71813 -0.00024 -0.00414 -0.00115 -0.00529 2.71284 R40 1.85361 -0.00014 0.00050 0.00012 0.00061 1.85422 R41 1.83432 0.00012 0.00006 -0.00001 0.00005 1.83437 R42 2.54816 -0.00013 0.00127 -0.00013 0.00114 2.54930 R43 2.28246 0.00002 -0.00047 -0.00013 -0.00060 2.28186 R44 2.73970 -0.00048 0.00063 -0.00021 0.00042 2.74012 R45 2.91414 0.00001 0.00111 0.00037 0.00148 2.91562 R46 2.08105 0.00012 -0.00032 -0.00001 -0.00033 2.08072 R47 2.68738 -0.00015 0.00104 -0.00005 0.00099 2.68838 R48 2.89343 -0.00018 -0.00165 -0.00033 -0.00198 2.89145 R49 2.90772 -0.00018 -0.00128 -0.00062 -0.00190 2.90581 R50 2.05370 0.00020 0.00012 -0.00007 0.00006 2.05375 R51 2.73220 0.00013 -0.00008 -0.00016 -0.00025 2.73195 R52 2.65504 0.00014 -0.00109 -0.00004 -0.00113 2.65390 R53 2.94784 0.00007 -0.00008 0.00009 0.00001 2.94785 R54 2.08097 0.00000 -0.00014 -0.00018 -0.00033 2.08065 R55 2.68039 0.00004 0.00035 0.00024 0.00060 2.68099 R56 2.89978 0.00029 0.00274 -0.00010 0.00264 2.90242 R57 2.07470 -0.00001 -0.00022 -0.00017 -0.00040 2.07430 R58 2.69439 0.00039 -0.00025 0.00021 -0.00005 2.69434 R59 2.05860 0.00005 0.00051 0.00009 0.00061 2.05920 R60 2.71759 -0.00036 -0.00228 -0.00037 -0.00265 2.71493 R61 1.83955 0.00000 -0.00020 0.00005 -0.00015 1.83940 R62 1.83395 0.00000 -0.00007 -0.00004 -0.00011 1.83385 R63 2.59783 0.00032 0.00028 0.00009 0.00036 2.59820 R64 2.27168 0.00015 0.00035 0.00003 0.00038 2.27205 R65 6.58020 0.00003 0.01088 -0.00256 0.00832 6.58853 R66 2.73714 0.00014 0.00041 0.00032 0.00073 2.73788 R67 2.06764 -0.00001 0.00014 -0.00003 0.00011 2.06774 R68 2.06101 -0.00001 -0.00025 -0.00003 -0.00028 2.06073 R69 2.06549 -0.00014 0.00028 -0.00005 0.00023 2.06572 R70 2.90756 0.00007 0.00126 -0.00016 0.00109 2.90865 R71 2.07909 0.00009 -0.00107 -0.00014 -0.00121 2.07788 R72 2.69456 -0.00005 0.00081 -0.00006 0.00075 2.69531 R73 2.89215 0.00003 -0.00054 -0.00007 -0.00061 2.89155 R74 2.89935 0.00011 -0.00008 0.00019 0.00011 2.89947 R75 2.07027 0.00004 0.00003 -0.00010 -0.00007 2.07020 R76 2.66564 -0.00016 0.00068 0.00005 0.00072 2.66636 R77 2.67514 -0.00009 -0.00076 -0.00009 -0.00085 2.67429 R78 2.90281 0.00025 -0.00050 0.00042 -0.00008 2.90273 R79 2.05895 0.00005 -0.00017 0.00009 -0.00008 2.05886 R80 2.69584 -0.00027 0.00019 0.00020 0.00040 2.69624 R81 2.90812 -0.00004 0.00128 0.00011 0.00140 2.90951 R82 2.07524 0.00000 -0.00026 -0.00014 -0.00039 2.07485 R83 2.68870 0.00030 -0.00021 0.00020 -0.00001 2.68869 R84 2.07118 -0.00003 0.00043 -0.00001 0.00042 2.07160 R85 1.83491 -0.00004 0.00004 0.00005 0.00010 1.83500 R86 1.84026 -0.00006 -0.00007 0.00001 -0.00006 1.84020 R87 1.84565 -0.00021 -0.00052 0.00001 -0.00051 1.84514 R88 2.51921 0.00006 0.00034 -0.00020 0.00014 2.51936 R89 2.29145 0.00005 -0.00018 -0.00003 -0.00021 2.29124 R90 2.72992 -0.00029 -0.00011 -0.00005 -0.00016 2.72976 R91 2.06454 0.00002 0.00004 0.00004 0.00008 2.06463 R92 2.05832 0.00001 0.00002 -0.00002 0.00000 2.05832 R93 2.06423 0.00003 -0.00001 0.00003 0.00002 2.06424 R94 2.06023 0.00000 0.00015 0.00006 0.00020 2.06043 R95 2.06255 -0.00001 -0.00007 0.00006 0.00000 2.06254 R96 2.06284 0.00008 -0.00021 -0.00004 -0.00025 2.06260 A1 2.17740 0.00010 0.00035 0.00044 0.00076 2.17816 A2 2.18279 -0.00020 -0.00450 -0.00133 -0.00582 2.17698 A3 1.91693 0.00011 0.00381 0.00114 0.00496 1.92189 A4 1.93508 0.00032 0.00016 -0.00046 -0.00032 1.93477 A5 1.93329 0.00009 -0.00352 -0.00008 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0.00525 2.37424 D160 -1.87138 0.00010 0.00373 0.00258 0.00630 -1.86508 D161 0.25725 -0.00010 0.00309 0.00343 0.00652 0.26377 D162 -1.81575 0.00000 0.00366 0.00232 0.00599 -1.80976 D163 0.22707 0.00006 0.00413 0.00291 0.00704 0.23411 D164 2.35570 -0.00014 0.00349 0.00376 0.00726 2.36295 D165 0.81780 0.00006 -0.00056 -0.00034 -0.00090 0.81690 D166 2.96077 0.00005 -0.00259 -0.00082 -0.00341 2.95736 D167 -1.25207 0.00002 -0.00214 -0.00109 -0.00323 -1.25530 D168 -1.32291 -0.00026 -0.00205 -0.00179 -0.00384 -1.32676 D169 0.70949 0.00007 0.00026 -0.00156 -0.00131 0.70818 D170 2.82650 -0.00004 -0.00350 -0.00163 -0.00513 2.82137 D171 2.93866 -0.00020 -0.00220 -0.00229 -0.00449 2.93417 D172 -1.31212 0.00013 0.00010 -0.00205 -0.00195 -1.31408 D173 0.80489 0.00001 -0.00365 -0.00213 -0.00578 0.79912 D174 0.85442 -0.00018 -0.00296 -0.00296 -0.00592 0.84851 D175 2.88682 0.00016 -0.00065 -0.00272 -0.00338 2.88344 D176 -1.27935 0.00004 -0.00441 -0.00280 -0.00720 -1.28655 D177 -1.27651 -0.00007 -0.01504 -0.01021 -0.02525 -1.30176 D178 2.85981 -0.00015 -0.01487 -0.00932 -0.02419 2.83562 D179 0.80620 -0.00027 -0.01586 -0.00969 -0.02556 0.78064 D180 -3.01436 -0.00018 0.00194 0.00015 0.00209 -3.01227 D181 -0.95706 -0.00025 0.00285 -0.00011 0.00274 -0.95432 D182 1.21768 -0.00032 0.00165 0.00018 0.00184 1.21952 D183 1.21615 0.00010 0.00894 -0.00144 0.00749 1.22364 D184 -1.93581 -0.00011 0.00666 0.00134 0.00798 -1.92782 D185 2.37988 -0.00010 0.02002 0.00599 0.02604 2.40592 D186 1.18001 0.00015 -0.02050 -0.00989 -0.03038 1.14963 D187 -3.04269 0.00008 -0.02132 -0.00985 -0.03117 -3.07386 D188 -0.95855 0.00010 -0.01997 -0.00982 -0.02978 -0.98833 D189 -3.02557 -0.00029 0.00024 0.00011 0.00036 -3.02521 D190 1.10778 0.00014 -0.00141 0.00014 -0.00127 1.10651 D191 -0.96913 -0.00005 0.00159 0.00016 0.00175 -0.96738 D192 1.14905 -0.00033 0.00047 -0.00052 -0.00005 1.14901 D193 -1.00078 0.00010 -0.00118 -0.00049 -0.00168 -1.00246 D194 -3.07770 -0.00009 0.00182 -0.00048 0.00135 -3.07635 D195 -1.00824 -0.00022 -0.00038 -0.00047 -0.00085 -1.00909 D196 3.12511 0.00021 -0.00203 -0.00045 -0.00248 3.12263 D197 1.04820 0.00002 0.00097 -0.00043 0.00054 1.04874 D198 0.98911 -0.00014 0.00401 0.00061 0.00462 0.99373 D199 -1.09655 -0.00013 0.00412 0.00046 0.00457 -1.09198 D200 -3.13623 -0.00007 0.00310 -0.00006 0.00304 -3.13319 D201 2.47523 0.00003 -0.04523 -0.00172 -0.04694 2.42829 D202 -0.71129 0.00004 -0.04126 -0.00045 -0.04171 -0.75300 D203 -1.77528 0.00006 -0.04541 -0.00231 -0.04772 -1.82300 D204 1.32139 0.00008 -0.04144 -0.00104 -0.04248 1.27890 D205 0.30352 0.00003 -0.04428 -0.00132 -0.04560 0.25792 D206 -2.88299 0.00005 -0.04031 -0.00006 -0.04037 -2.92336 D207 2.98667 -0.00002 0.00113 -0.00170 -0.00057 2.98610 D208 0.92769 -0.00001 0.00121 -0.00218 -0.00097 0.92672 D209 -1.10987 0.00004 0.00104 -0.00233 -0.00129 -1.11116 D210 0.96063 0.00000 0.00159 -0.00158 0.00001 0.96064 D211 -1.09835 0.00001 0.00167 -0.00205 -0.00038 -1.09873 D212 -3.13591 0.00006 0.00150 -0.00221 -0.00070 -3.13661 D213 -1.19698 0.00004 0.00163 -0.00212 -0.00049 -1.19747 D214 3.02722 0.00004 0.00171 -0.00259 -0.00088 3.02634 D215 0.98967 0.00010 0.00155 -0.00275 -0.00120 0.98846 D216 -0.95412 0.00006 -0.00411 0.00042 -0.00370 -0.95782 D217 -3.04885 0.00003 -0.00344 0.00046 -0.00298 -3.05183 D218 1.12488 0.00004 -0.00433 0.00094 -0.00339 1.12149 D219 -2.96717 -0.00004 0.00051 0.00050 0.00101 -2.96616 D220 -0.86538 0.00005 0.00047 0.00031 0.00078 -0.86461 D221 1.18053 0.00000 0.00119 -0.00006 0.00113 1.18167 D222 -1.02787 -0.00006 0.00090 0.00123 0.00213 -1.02574 D223 0.99003 -0.00004 0.00093 0.00133 0.00226 0.99230 D224 3.10260 -0.00002 0.00116 0.00084 0.00200 3.10459 D225 1.02818 -0.00003 0.00085 0.00189 0.00274 1.03093 D226 3.04608 -0.00001 0.00088 0.00199 0.00288 3.04896 D227 -1.12454 0.00002 0.00111 0.00150 0.00261 -1.12193 D228 3.07277 -0.00003 0.00082 0.00211 0.00294 3.07570 D229 -1.19252 -0.00001 0.00085 0.00222 0.00307 -1.18945 D230 0.92004 0.00002 0.00108 0.00172 0.00280 0.92285 D231 -0.79544 -0.00004 -0.00113 -0.00108 -0.00221 -0.79765 D232 1.35889 -0.00005 -0.00102 -0.00153 -0.00254 1.35635 D233 -2.85511 -0.00004 -0.00118 -0.00136 -0.00254 -2.85765 D234 -1.01094 -0.00002 -0.00263 0.00012 -0.00250 -1.01344 D235 1.03466 0.00001 -0.00103 -0.00019 -0.00122 1.03344 D236 3.10149 0.00007 -0.00307 -0.00022 -0.00328 3.09821 D237 -3.05726 -0.00003 -0.00288 0.00000 -0.00288 -3.06014 D238 -1.01167 0.00000 -0.00128 -0.00031 -0.00160 -1.01326 D239 1.05517 0.00007 -0.00331 -0.00035 -0.00366 1.05151 D240 1.14856 -0.00007 -0.00406 0.00023 -0.00383 1.14474 D241 -3.08903 -0.00004 -0.00246 -0.00008 -0.00254 -3.09157 D242 -1.02219 0.00002 -0.00450 -0.00011 -0.00461 -1.02679 D243 -1.57070 0.00005 -0.01959 -0.00685 -0.02644 -1.59714 D244 2.58550 0.00014 -0.01934 -0.00746 -0.02681 2.55869 D245 0.53841 0.00008 -0.01984 -0.00727 -0.02712 0.51130 D246 3.08922 0.00000 0.00087 0.00051 0.00139 3.09061 D247 -0.00539 -0.00002 -0.00321 -0.00078 -0.00399 -0.00938 D248 1.06028 0.00002 -0.00136 0.00092 -0.00044 1.05984 D249 -3.13529 0.00000 -0.00077 0.00093 0.00016 -3.13513 D250 -1.04643 -0.00001 -0.00095 0.00097 0.00002 -1.04641 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.148767 0.001800 NO RMS Displacement 0.029241 0.001200 NO Predicted change in Energy=-9.922294D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:28:01 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332298 -0.008998 2.240797 2 6 0 -4.340245 -0.435199 0.095672 3 6 0 -5.621954 0.170523 0.671297 4 6 0 -5.799116 -0.248537 2.137990 5 6 0 -4.505163 -0.105091 2.885523 6 1 0 -6.461099 -0.231530 0.081892 7 1 0 -6.548265 0.420721 2.582695 8 1 0 -4.539113 -0.076642 3.966937 9 1 0 -4.395882 -1.525032 0.085991 10 8 0 -3.185078 -0.033422 0.885760 11 8 0 -4.119757 0.119714 -1.160329 12 8 0 -5.576120 1.580993 0.628066 13 1 0 -5.358473 1.822791 -0.288290 14 8 0 -6.193054 -1.617075 2.241978 15 1 0 -7.143768 -1.675423 2.051484 16 6 0 -2.020194 0.299632 2.896411 17 8 0 -1.713792 -0.175714 4.100969 18 8 0 -1.210790 1.031021 2.336741 19 6 0 -2.346388 -1.319681 4.722898 20 1 0 -3.056360 -0.973863 5.477126 21 1 0 -2.850367 -1.947122 3.987064 22 1 0 -1.538000 -1.868840 5.206660 23 6 0 -2.535958 0.107301 -2.934381 24 6 0 -1.280202 -1.288262 -1.335404 25 6 0 -2.140673 -2.500670 -1.787178 26 6 0 -3.523623 -2.085512 -2.356888 27 6 0 -3.794409 -0.576815 -2.377501 28 1 0 -2.315765 -0.308448 -3.926228 29 1 0 -2.318090 -3.079125 -0.867638 30 1 0 -3.471881 -2.354114 -3.421672 31 1 0 -4.626200 -0.392450 -3.063091 32 1 0 -1.554168 -1.076860 -0.298707 33 8 0 -1.423898 -0.074513 -2.070865 34 8 0 0.089727 -1.570060 -1.262433 35 8 0 -1.522276 -3.309923 -2.765951 36 1 0 -0.711509 -3.704291 -2.378775 37 8 0 -4.617959 -2.745585 -1.738551 38 1 0 -4.574429 -3.686761 -1.972146 39 6 0 -2.812175 1.593636 -3.157901 40 8 0 -2.096868 2.423318 -2.370597 41 8 0 -3.623445 1.960959 -3.973371 42 6 0 1.769849 -0.404213 -2.591613 43 6 0 2.669439 -1.115837 -0.449213 44 6 0 3.021647 -2.385364 -1.242146 45 6 0 1.875389 -2.821667 -2.206060 46 6 0 0.893354 -1.665819 -2.448134 47 1 0 2.607781 -0.666098 -3.256170 48 1 0 3.190296 -3.187405 -0.506920 49 1 0 2.357913 -3.064415 -3.161640 50 1 0 0.287083 -1.829187 -3.338728 51 1 0 1.859016 -1.322704 0.244729 52 8 0 2.266223 -0.028505 -1.312424 53 8 0 3.810693 -0.660453 0.230834 54 8 0 4.173465 -2.168750 -2.041616 55 1 0 4.830665 -1.737291 -1.467703 56 8 0 1.115460 -3.928875 -1.727045 57 1 0 1.644234 -4.736071 -1.829827 58 6 0 1.058447 0.767797 -3.270936 59 8 0 1.187050 1.998284 -2.671158 60 8 0 0.410528 0.620151 -4.272921 61 6 0 2.501736 2.602217 -2.748283 62 1 0 2.734271 2.839246 -3.790888 63 1 0 2.441104 3.524430 -2.169473 64 1 0 3.262339 1.941626 -2.323967 65 6 0 5.047336 0.320115 2.005251 66 6 0 4.285569 2.538705 1.505425 67 6 0 2.892730 2.010706 1.137470 68 6 0 2.608708 0.733449 1.942099 69 6 0 3.696096 -0.307491 1.618759 70 1 0 5.036591 0.491664 3.091298 71 1 0 2.891345 1.759672 0.077282 72 1 0 2.702356 0.957718 3.012826 73 1 0 3.536498 -1.212023 2.217171 74 1 0 4.585101 3.355294 0.839398 75 8 0 5.275833 1.550628 1.321190 76 8 0 4.183022 2.990736 2.842536 77 1 0 4.991312 3.478595 3.069650 78 8 0 1.881017 3.001416 1.312568 79 1 0 2.040234 3.420856 2.176856 80 8 0 1.307610 0.221042 1.679575 81 1 0 0.663362 0.586136 2.315985 82 6 0 6.188701 -0.663867 1.739935 83 8 0 7.270845 -0.089956 1.213651 84 8 0 6.090284 -1.835344 2.036660 85 6 0 8.398023 -0.969457 1.007256 86 1 0 8.131117 -1.773442 0.317299 87 1 0 9.180063 -0.340010 0.584639 88 1 0 8.717968 -1.403342 1.957313 89 6 0 -2.319861 3.831856 -2.632942 90 1 0 -1.704107 4.366463 -1.909153 91 1 0 -2.012857 4.072429 -3.652323 92 1 0 -3.374548 4.079828 -2.500766 93 19 0 -0.295359 1.659428 -0.184212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0788886 0.0382794 0.0346210 Leave Link 202 at Thu Oct 23 12:28:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9442.6790822966 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:28:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.99D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 795 795 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:28:04 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:28:04 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.001966 0.006528 0.006028 Rot= 1.000000 0.000297 0.000207 0.000079 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84275525350 Leave Link 401 at Thu Oct 23 12:28:24 2014, MaxMem= 1048576000 cpu: 160.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06343284726 DIIS: error= 1.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06343284726 IErMin= 1 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 4.44D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.32D-04 MaxDP=1.10D-02 OVMax= 1.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-04 CP: 1.00D+00 E= -3496.07181137136 Delta-E= -0.008378524102 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07181137136 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 4.44D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.530D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=2.20D-03 DE=-8.38D-03 OVMax= 2.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 1.05D+00 E= -3496.07180074117 Delta-E= 0.000010630189 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07181137136 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 4.07D-01 WtEn= 5.93D-01 Coeff-Com: -0.492D-01 0.635D+00 0.414D+00 Coeff-En: 0.000D+00 0.524D+00 0.476D+00 Coeff: -0.200D-01 0.569D+00 0.451D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=1.88D-03 DE= 1.06D-05 OVMax= 2.52D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.24D-06 CP: 1.00D+00 1.08D+00 3.85D-01 E= -3496.07193917782 Delta-E= -0.000138436648 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07193917782 IErMin= 4 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.181D-01 0.195D+00 0.282D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00 Coeff: -0.181D-01 0.195D+00 0.281D+00 0.542D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=7.43D-04 DE=-1.38D-04 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 1.08D+00 4.83D-01 6.08D-01 E= -3496.07195627130 Delta-E= -0.000017093484 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07195627130 IErMin= 5 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.614D-01 0.142D+00 0.360D+00 0.443D+00 Coeff: -0.652D-02 0.614D-01 0.142D+00 0.360D+00 0.443D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.25D-04 DE=-1.71D-05 OVMax= 3.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.81D-07 CP: 1.00D+00 1.08D+00 4.96D-01 6.88D-01 5.91D-01 E= -3496.07195844371 Delta-E= -0.000002172412 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07195844371 IErMin= 6 ErrMin= 8.01D-06 ErrMax= 8.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-03 0.229D-02 0.330D-01 0.107D+00 0.214D+00 0.645D+00 Coeff: -0.758D-03 0.229D-02 0.330D-01 0.107D+00 0.214D+00 0.645D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=4.68D-05 DE=-2.17D-06 OVMax= 4.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.08D+00 5.00D-01 7.01D-01 6.31D-01 CP: 7.32D-01 E= -3496.07195852370 Delta-E= -0.000000079990 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07195852370 IErMin= 7 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.660D-02 0.157D-02 0.178D-01 0.667D-01 0.344D+00 Coeff-Com: 0.576D+00 Coeff: 0.347D-03-0.660D-02 0.157D-02 0.178D-01 0.667D-01 0.344D+00 Coeff: 0.576D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.01D-05 DE=-8.00D-08 OVMax= 2.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.08D+00 5.00D-01 7.03D-01 6.40D-01 CP: 7.80D-01 6.27D-01 E= -3496.07195853523 Delta-E= -0.000000011529 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07195853523 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.432D-02-0.219D-02 0.528D-03 0.198D-01 0.146D+00 Coeff-Com: 0.357D+00 0.483D+00 Coeff: 0.283D-03-0.432D-02-0.219D-02 0.528D-03 0.198D-01 0.146D+00 Coeff: 0.357D+00 0.483D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=8.28D-06 DE=-1.15D-08 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.08D+00 5.00D-01 7.03D-01 6.43D-01 CP: 7.93D-01 6.97D-01 6.21D-01 E= -3496.07195853726 Delta-E= -0.000000002025 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07195853726 IErMin= 9 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.154D-02-0.154D-02-0.249D-02 0.135D-02 0.334D-01 Coeff-Com: 0.127D+00 0.306D+00 0.537D+00 Coeff: 0.115D-03-0.154D-02-0.154D-02-0.249D-02 0.135D-02 0.334D-01 Coeff: 0.127D+00 0.306D+00 0.537D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=2.47D-06 DE=-2.02D-09 OVMax= 3.60D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.08D+00 5.00D-01 7.04D-01 6.43D-01 CP: 7.96D-01 7.14D-01 6.82D-01 6.95D-01 E= -3496.07195853708 Delta-E= 0.000000000178 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.07195853726 IErMin=10 ErrMin= 8.85D-08 ErrMax= 8.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.142D-03-0.445D-03-0.131D-02-0.213D-02-0.365D-02 Coeff-Com: 0.151D-01 0.927D-01 0.283D+00 0.617D+00 Coeff: 0.175D-04-0.142D-03-0.445D-03-0.131D-02-0.213D-02-0.365D-02 Coeff: 0.151D-01 0.927D-01 0.283D+00 0.617D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=7.83D-07 DE= 1.78D-10 OVMax= 1.42D-06 SCF Done: E(RB3LYP) = -3496.07195854 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0075 KE= 3.470027151408D+03 PE=-2.705715300519D+04 EE= 1.064837481295D+04 Leave Link 502 at Thu Oct 23 12:33:38 2014, MaxMem= 1048576000 cpu: 2502.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:33:39 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:33:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:35:16 2014, MaxMem= 1048576000 cpu: 772.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.51686896D-02-1.12065298D-03 1.54818880D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189140 0.000454339 0.001209692 2 6 0.001421182 -0.000543023 0.000437372 3 6 -0.000232499 -0.000363706 0.000340253 4 6 -0.000004145 0.000688227 -0.000332190 5 6 0.000170539 -0.000082645 -0.000333774 6 1 -0.000071158 0.000179850 -0.000064238 7 1 -0.000084430 -0.000157439 0.000150159 8 1 -0.000013883 0.000092630 0.000039101 9 1 0.000170992 -0.000145343 -0.000297792 10 8 0.000052888 -0.001013833 -0.000602375 11 8 -0.002445615 0.001258135 -0.001226073 12 8 -0.000303443 0.000135109 -0.000479510 13 1 0.000139774 0.000087510 0.000461227 14 8 0.000046320 -0.000275119 0.000195185 15 1 0.000035397 0.000050774 -0.000098494 16 6 -0.001333148 0.000451570 -0.000461241 17 8 0.000084744 -0.001088172 0.000293574 18 8 0.000137471 -0.000160820 0.000257948 19 6 0.000426511 0.000693965 -0.000249289 20 1 -0.000009248 0.000004335 0.000081566 21 1 -0.000045774 -0.000055181 0.000076216 22 1 -0.000012925 -0.000056364 0.000124521 23 6 0.000390168 -0.000641769 0.000115553 24 6 0.002155646 -0.002100488 0.000433635 25 6 -0.000691712 0.001352306 0.000912227 26 6 -0.000376592 -0.000720307 -0.000141035 27 6 0.001049933 0.000117388 0.000615470 28 1 0.000221045 -0.000003683 -0.000234760 29 1 0.000279233 -0.000010435 -0.000122821 30 1 -0.000052026 -0.000024079 -0.000109882 31 1 -0.000052578 -0.000005059 -0.000044620 32 1 -0.000172124 0.000098211 0.000138555 33 8 -0.000635919 0.001225622 -0.000442480 34 8 -0.001396524 -0.000000431 0.000662174 35 8 0.000634005 -0.000386481 -0.000725315 36 1 -0.000322582 0.000199012 0.000246204 37 8 0.000042330 0.000610537 0.000155536 38 1 0.000054185 -0.000067770 -0.000101140 39 6 0.000332460 0.000036902 0.000370993 40 8 -0.000451352 0.000447291 -0.000213123 41 8 -0.000185612 0.000195045 -0.000116862 42 6 -0.000135443 0.000240290 0.000521857 43 6 -0.000448233 -0.000426789 0.000096302 44 6 -0.000027463 -0.000087337 0.000333908 45 6 0.000032233 0.000757200 -0.000392634 46 6 0.000636367 0.000247055 -0.000831445 47 1 0.000165312 -0.000082725 -0.000180867 48 1 0.000025076 -0.000100895 -0.000039488 49 1 0.000088320 -0.000186033 0.000027145 50 1 -0.000055591 0.000007324 0.000043175 51 1 -0.000109736 0.000027338 0.000188661 52 8 -0.000465984 -0.000306556 -0.000154882 53 8 0.000819225 0.000530277 -0.000796300 54 8 0.000006039 -0.000015602 -0.000008106 55 1 -0.000019053 -0.000034412 0.000014286 56 8 -0.000111566 -0.000656407 0.000288322 57 1 0.000071425 0.000051014 -0.000197200 58 6 0.000229494 0.000131313 0.000560271 59 8 0.000145368 0.000552771 -0.000865422 60 8 -0.000588748 -0.000480383 0.000123844 61 6 0.000032573 -0.000300531 0.000257946 62 1 -0.000092274 0.000100690 0.000035090 63 1 0.000136234 -0.000046596 0.000134777 64 1 -0.000020892 0.000253726 -0.000069213 65 6 -0.000106536 0.000259708 -0.000704925 66 6 0.000129454 -0.000109290 -0.000416517 67 6 -0.000156735 0.000168404 0.000132253 68 6 0.000412582 -0.000024803 -0.000194549 69 6 -0.000237165 -0.000061315 0.001094359 70 1 0.000042345 0.000158428 0.000294981 71 1 -0.000082369 -0.000022053 -0.000087654 72 1 0.000038547 -0.000004690 0.000078274 73 1 -0.000012106 -0.000028712 -0.000227912 74 1 0.000091006 0.000028692 -0.000044240 75 8 -0.000071093 -0.000004485 0.000498221 76 8 0.000113272 -0.000009056 0.000200088 77 1 -0.000077337 -0.000058671 -0.000040151 78 8 0.000314912 0.000014273 -0.000102003 79 1 0.000020726 -0.000036059 -0.000029071 80 8 -0.000311516 -0.000560367 0.000152471 81 1 0.000154399 0.000325182 -0.000311856 82 6 -0.000191412 0.000060041 -0.000063818 83 8 0.000173754 -0.000157728 0.000053885 84 8 0.000162805 -0.000230898 -0.000055486 85 6 -0.000234137 0.000140002 0.000113144 86 1 0.000007455 0.000013788 -0.000033657 87 1 -0.000009107 0.000035537 -0.000012416 88 1 0.000048811 -0.000022083 0.000009503 89 6 0.000114552 -0.000634908 0.000046114 90 1 0.000107370 -0.000054764 -0.000098497 91 1 -0.000001550 0.000077851 -0.000021500 92 1 -0.000082708 -0.000013970 0.000028688 93 19 0.000188423 0.000100598 -0.000267900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445615 RMS 0.000446454 Leave Link 716 at Thu Oct 23 12:35:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003577110 RMS 0.000424530 Search for a local minimum. Step number 65 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42453D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 DE= -1.15D-04 DEPred=-9.92D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.3675D+00 8.6525D-01 Trust test= 1.16D+00 RLast= 2.88D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 ITU= 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00075 0.00217 0.00299 0.00314 0.00367 Eigenvalues --- 0.00373 0.00415 0.00429 0.00484 0.00567 Eigenvalues --- 0.00647 0.00802 0.00922 0.01018 0.01106 Eigenvalues --- 0.01179 0.01311 0.01408 0.01478 0.01494 Eigenvalues --- 0.01502 0.01533 0.01552 0.01560 0.01592 Eigenvalues --- 0.01639 0.01685 0.01710 0.01807 0.01870 Eigenvalues --- 0.01933 0.01994 0.02028 0.02182 0.02233 Eigenvalues --- 0.02419 0.02526 0.02790 0.02891 0.03033 Eigenvalues --- 0.03164 0.03523 0.03567 0.03646 0.03740 Eigenvalues --- 0.03807 0.03911 0.04061 0.04082 0.04360 Eigenvalues --- 0.04415 0.04480 0.04531 0.04547 0.04769 Eigenvalues --- 0.04810 0.04932 0.04947 0.05033 0.05079 Eigenvalues --- 0.05115 0.05289 0.05328 0.05367 0.05446 Eigenvalues --- 0.05601 0.05685 0.05754 0.05862 0.05937 Eigenvalues --- 0.06000 0.06075 0.06200 0.06291 0.06380 Eigenvalues --- 0.06469 0.06521 0.06628 0.06709 0.06769 Eigenvalues --- 0.06882 0.07110 0.07146 0.07276 0.07393 Eigenvalues --- 0.07502 0.07535 0.07671 0.07741 0.07919 Eigenvalues --- 0.08179 0.08207 0.08538 0.08939 0.09143 Eigenvalues --- 0.09320 0.09578 0.10022 0.10173 0.10263 Eigenvalues --- 0.10324 0.10352 0.10387 0.10427 0.10778 Eigenvalues --- 0.10783 0.10835 0.10887 0.11568 0.11894 Eigenvalues --- 0.12307 0.12593 0.13516 0.14302 0.14767 Eigenvalues --- 0.15087 0.15412 0.15457 0.15646 0.15834 Eigenvalues --- 0.15886 0.15912 0.15943 0.15969 0.15988 Eigenvalues --- 0.15998 0.15999 0.16012 0.16019 0.16027 Eigenvalues --- 0.16031 0.16073 0.16092 0.16106 0.16174 Eigenvalues --- 0.16215 0.16296 0.16517 0.16696 0.16888 Eigenvalues --- 0.17247 0.17714 0.18147 0.18460 0.18942 Eigenvalues --- 0.19065 0.19525 0.19727 0.19809 0.19870 Eigenvalues --- 0.20741 0.21156 0.21284 0.21791 0.22774 Eigenvalues --- 0.23242 0.23294 0.23730 0.23979 0.24252 Eigenvalues --- 0.24469 0.24625 0.24680 0.24961 0.25014 Eigenvalues --- 0.25050 0.25170 0.25292 0.25742 0.25816 Eigenvalues --- 0.26114 0.26194 0.26480 0.26632 0.26688 Eigenvalues --- 0.26795 0.27053 0.27502 0.27588 0.28430 Eigenvalues --- 0.28686 0.29129 0.29457 0.29600 0.30783 Eigenvalues --- 0.31006 0.31309 0.31412 0.31470 0.31489 Eigenvalues --- 0.31579 0.31600 0.31639 0.31647 0.31716 Eigenvalues --- 0.31723 0.31809 0.31892 0.31955 0.31974 Eigenvalues --- 0.32017 0.32100 0.32130 0.32219 0.33080 Eigenvalues --- 0.33332 0.33553 0.33679 0.33932 0.34037 Eigenvalues --- 0.34072 0.34164 0.34202 0.34222 0.34240 Eigenvalues --- 0.34372 0.34386 0.34461 0.34907 0.36721 Eigenvalues --- 0.37216 0.38606 0.38839 0.39408 0.39962 Eigenvalues --- 0.40779 0.41191 0.41355 0.41883 0.42322 Eigenvalues --- 0.42720 0.43123 0.43264 0.43444 0.43791 Eigenvalues --- 0.43859 0.44151 0.44427 0.44544 0.44969 Eigenvalues --- 0.45343 0.45684 0.45740 0.45921 0.46030 Eigenvalues --- 0.47145 0.47472 0.49185 0.49712 0.51497 Eigenvalues --- 0.52384 0.52884 0.54568 0.55541 0.56391 Eigenvalues --- 0.56934 0.57618 0.57670 0.57838 0.57898 Eigenvalues --- 0.58017 0.58220 0.64750 0.67690 0.73387 Eigenvalues --- 0.94712 0.97444 0.98399 1.01023 1.05090 Eigenvalues --- 1.59382 1.81737 4.56431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-6.86115643D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.01D-05 SmlDif= 1.00D-05 RMS Error= 0.5282947751D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00629 0.89777 -0.74704 -0.58627 0.42925 Iteration 1 RMS(Cart)= 0.01623628 RMS(Int)= 0.00010223 Iteration 2 RMS(Cart)= 0.00051261 RMS(Int)= 0.00003003 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003003 ITry= 1 IFail=0 DXMaxC= 7.76D-02 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53570 -0.00036 0.00015 0.00005 0.00020 2.53589 R2 2.57613 0.00122 -0.00129 0.00029 -0.00099 2.57514 R3 2.83251 -0.00065 0.00059 -0.00043 0.00016 2.83267 R4 2.89135 0.00059 0.00073 0.00007 0.00081 2.89216 R5 2.06225 0.00014 0.00004 0.00006 0.00010 2.06235 R6 2.75153 0.00001 0.00211 0.00092 0.00303 2.75457 R7 2.62807 0.00101 -0.00194 -0.00101 -0.00294 2.62512 R8 2.90194 -0.00023 0.00007 -0.00027 -0.00020 2.90174 R9 2.08145 0.00002 0.00020 -0.00015 0.00005 2.08151 R10 2.66806 0.00022 -0.00062 0.00000 -0.00061 2.66745 R11 2.83692 -0.00023 -0.00023 -0.00025 -0.00048 2.83643 R12 2.07603 0.00002 0.00016 -0.00003 0.00013 2.07616 R13 2.69834 0.00020 -0.00007 0.00040 0.00034 2.69868 R14 2.04529 0.00004 -0.00004 -0.00002 -0.00006 2.04523 R15 2.72049 0.00004 -0.00111 -0.00045 -0.00156 2.71893 R16 1.83755 -0.00038 0.00051 0.00004 0.00055 1.83810 R17 1.83561 -0.00002 0.00007 0.00009 0.00016 1.83578 R18 2.51468 0.00058 0.00038 0.00026 0.00065 2.51533 R19 2.31697 -0.00012 -0.00016 -0.00004 -0.00020 2.31677 R20 2.73563 -0.00060 0.00091 -0.00017 0.00074 2.73637 R21 2.06362 0.00006 -0.00012 0.00006 -0.00006 2.06356 R22 2.06069 0.00000 0.00002 0.00000 0.00002 2.06072 R23 2.06066 0.00008 -0.00012 0.00002 -0.00010 2.06056 R24 2.90418 0.00051 0.00019 -0.00052 -0.00027 2.90390 R25 2.07448 0.00026 0.00016 0.00007 0.00023 2.07471 R26 2.68274 0.00003 -0.00040 -0.00040 -0.00080 2.68194 R27 2.88791 0.00009 -0.00096 -0.00026 -0.00122 2.88670 R28 2.93635 -0.00037 0.00229 0.00118 0.00343 2.93978 R29 2.06533 0.00019 -0.00037 -0.00034 -0.00071 2.06462 R30 2.69559 0.00106 -0.00155 0.00037 -0.00123 2.69435 R31 2.64659 -0.00071 0.00181 -0.00011 0.00170 2.64829 R32 2.93333 0.00037 -0.00032 0.00022 -0.00010 2.93323 R33 2.08011 -0.00014 0.00015 -0.00014 0.00001 2.08012 R34 2.66934 0.00058 -0.00141 0.00018 -0.00124 2.66810 R35 2.89684 -0.00012 -0.00031 0.00002 -0.00025 2.89659 R36 2.07749 0.00011 -0.00009 -0.00004 -0.00013 2.07735 R37 2.68289 -0.00030 0.00035 -0.00022 0.00013 2.68302 R38 2.06655 0.00007 -0.00006 -0.00012 -0.00018 2.06637 R39 2.71284 0.00112 -0.00244 0.00005 -0.00239 2.71045 R40 1.85422 -0.00025 0.00026 0.00002 0.00027 1.85449 R41 1.83437 0.00009 0.00001 0.00010 0.00011 1.83448 R42 2.54930 -0.00042 0.00080 0.00001 0.00081 2.55011 R43 2.28186 0.00026 -0.00024 -0.00011 -0.00035 2.28151 R44 2.74012 -0.00062 0.00014 -0.00029 -0.00015 2.73997 R45 2.91562 0.00013 0.00066 0.00009 0.00075 2.91637 R46 2.08072 0.00025 -0.00012 0.00012 0.00001 2.08072 R47 2.68838 -0.00012 0.00049 0.00001 0.00050 2.68887 R48 2.89145 0.00027 -0.00086 -0.00012 -0.00098 2.89047 R49 2.90581 -0.00016 -0.00064 -0.00022 -0.00086 2.90495 R50 2.05375 0.00020 0.00009 -0.00004 0.00005 2.05380 R51 2.73195 0.00021 -0.00005 0.00036 0.00030 2.73225 R52 2.65390 0.00074 -0.00047 0.00019 -0.00028 2.65363 R53 2.94785 -0.00007 -0.00002 0.00008 0.00006 2.94791 R54 2.08065 0.00005 -0.00012 -0.00012 -0.00024 2.08041 R55 2.68099 -0.00002 0.00014 0.00015 0.00029 2.68128 R56 2.90242 0.00020 0.00109 0.00016 0.00125 2.90367 R57 2.07430 0.00006 -0.00017 -0.00011 -0.00028 2.07402 R58 2.69434 0.00052 0.00021 0.00040 0.00060 2.69494 R59 2.05920 -0.00001 0.00028 -0.00001 0.00027 2.05947 R60 2.71493 0.00025 -0.00168 0.00042 -0.00126 2.71368 R61 1.83940 -0.00002 -0.00005 -0.00005 -0.00009 1.83930 R62 1.83385 0.00002 -0.00007 0.00006 0.00000 1.83384 R63 2.59820 0.00031 -0.00003 -0.00012 -0.00015 2.59805 R64 2.27205 0.00027 0.00024 0.00013 0.00037 2.27242 R65 6.58853 -0.00028 0.00673 -0.00295 0.00378 6.59231 R66 2.73788 0.00003 0.00036 0.00012 0.00048 2.73836 R67 2.06774 -0.00003 0.00006 -0.00003 0.00002 2.06777 R68 2.06073 0.00003 -0.00014 -0.00001 -0.00014 2.06059 R69 2.06572 -0.00020 0.00007 -0.00010 -0.00004 2.06569 R70 2.90865 -0.00002 0.00052 0.00010 0.00063 2.90928 R71 2.07788 0.00032 -0.00060 0.00023 -0.00037 2.07751 R72 2.69531 -0.00040 0.00076 -0.00048 0.00027 2.69558 R73 2.89155 0.00007 -0.00024 0.00005 -0.00019 2.89135 R74 2.89947 0.00007 0.00003 0.00009 0.00011 2.89958 R75 2.07020 0.00007 0.00001 -0.00003 -0.00002 2.07018 R76 2.66636 -0.00048 0.00045 -0.00022 0.00023 2.66659 R77 2.67429 0.00013 -0.00049 0.00005 -0.00043 2.67385 R78 2.90273 0.00036 -0.00008 0.00002 -0.00006 2.90268 R79 2.05886 0.00009 -0.00003 -0.00011 -0.00014 2.05872 R80 2.69624 -0.00027 -0.00005 0.00025 0.00020 2.69645 R81 2.90951 -0.00029 0.00102 -0.00032 0.00071 2.91022 R82 2.07485 0.00008 -0.00018 -0.00006 -0.00023 2.07462 R83 2.68869 0.00026 0.00004 0.00027 0.00030 2.68899 R84 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-1.28750 0.00015 -0.00012 0.00073 0.00061 -1.28689 D125 2.87615 0.00036 0.00125 0.00152 0.00277 2.87892 D126 -1.47538 -0.00004 0.00118 -0.00032 0.00086 -1.47452 D127 2.81797 -0.00037 0.00118 -0.00027 0.00092 2.81889 D128 0.69844 -0.00015 0.00256 0.00052 0.00308 0.70152 D129 0.68843 -0.00017 -0.00190 -0.00193 -0.00383 0.68460 D130 -1.35791 0.00009 -0.00158 -0.00177 -0.00335 -1.36127 D131 2.89383 -0.00006 -0.00198 -0.00133 -0.00330 2.89053 D132 2.33084 0.00063 0.00410 0.00632 0.01040 2.34124 D133 -0.80086 0.00072 0.00584 0.00872 0.01456 -0.78630 D134 1.47546 0.00071 0.00051 0.00253 0.00305 1.47851 D135 -1.90785 0.00006 0.00512 0.00565 0.01076 -1.89710 D136 1.24363 0.00014 0.00686 0.00806 0.01492 1.25855 D137 -2.76323 0.00014 0.00153 0.00186 0.00340 -2.75983 D138 0.16953 0.00004 0.00483 0.00528 0.01009 0.17962 D139 -2.96217 0.00013 0.00657 0.00768 0.01426 -2.94791 D140 -0.68585 0.00013 0.00124 0.00149 0.00274 -0.68311 D141 1.17181 0.00029 -0.00388 0.00031 -0.00356 1.16825 D142 -0.91054 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2.37465 D160 -1.86508 0.00011 0.00159 -0.00038 0.00121 -1.86387 D161 0.26377 -0.00016 0.00133 -0.00134 -0.00001 0.26376 D162 -1.80976 -0.00008 0.00143 -0.00128 0.00014 -1.80962 D163 0.23411 0.00000 0.00192 -0.00098 0.00094 0.23505 D164 2.36295 -0.00027 0.00166 -0.00194 -0.00028 2.36267 D165 0.81690 0.00000 0.00339 -0.00208 0.00132 0.81822 D166 2.95736 0.00008 0.00253 -0.00207 0.00046 2.95782 D167 -1.25530 -0.00004 0.00257 -0.00274 -0.00017 -1.25547 D168 -1.32676 -0.00119 -0.00022 0.00046 0.00023 -1.32652 D169 0.70818 0.00017 0.00046 0.00116 0.00162 0.70980 D170 2.82137 -0.00025 -0.00111 0.00039 -0.00072 2.82065 D171 2.93417 -0.00095 -0.00042 0.00051 0.00009 2.93426 D172 -1.31408 0.00041 0.00027 0.00121 0.00148 -1.31260 D173 0.79912 -0.00001 -0.00130 0.00044 -0.00086 0.79825 D174 0.84851 -0.00091 -0.00119 0.00064 -0.00055 0.84795 D175 2.88344 0.00045 -0.00050 0.00134 0.00083 2.88428 D176 -1.28655 0.00004 -0.00207 0.00057 -0.00150 -1.28805 D177 -1.30176 0.00013 -0.01350 -0.00604 -0.01954 -1.32130 D178 2.83562 -0.00012 -0.01293 -0.00657 -0.01949 2.81612 D179 0.78064 -0.00027 -0.01391 -0.00695 -0.02086 0.75978 D180 -3.01227 -0.00065 -0.00227 0.00228 0.00002 -3.01225 D181 -0.95432 -0.00078 -0.00214 0.00222 0.00008 -0.95423 D182 1.21952 -0.00064 -0.00279 0.00222 -0.00057 1.21895 D183 1.22364 -0.00008 -0.00129 -0.00366 -0.00495 1.21869 D184 -1.92782 -0.00018 -0.00303 -0.00606 -0.00909 -1.93691 D185 2.40592 -0.00004 0.00472 0.00231 0.00702 2.41294 D186 1.14963 0.00023 -0.00908 -0.00230 -0.01138 1.13825 D187 -3.07386 0.00018 -0.00967 -0.00255 -0.01222 -3.08608 D188 -0.98833 0.00010 -0.00888 -0.00259 -0.01148 -0.99981 D189 -3.02521 -0.00026 0.00033 -0.00110 -0.00077 -3.02598 D190 1.10651 0.00020 0.00006 -0.00132 -0.00126 1.10525 D191 -0.96738 -0.00013 0.00133 -0.00135 -0.00002 -0.96740 D192 1.14901 -0.00034 0.00004 -0.00037 -0.00033 1.14868 D193 -1.00246 0.00012 -0.00023 -0.00060 -0.00083 -1.00328 D194 -3.07635 -0.00022 0.00104 -0.00062 0.00042 -3.07593 D195 -1.00909 -0.00021 0.00106 -0.00188 -0.00082 -1.00991 D196 3.12263 0.00025 0.00080 -0.00211 -0.00132 3.12132 D197 1.04874 -0.00008 0.00206 -0.00214 -0.00007 1.04866 D198 0.99373 -0.00017 0.00117 0.00097 0.00214 0.99588 D199 -1.09198 -0.00018 0.00083 0.00136 0.00219 -1.08980 D200 -3.13319 -0.00010 0.00021 0.00177 0.00198 -3.13121 D201 2.42829 0.00014 -0.00482 -0.01343 -0.01825 2.41004 D202 -0.75300 0.00008 -0.00295 -0.01522 -0.01817 -0.77116 D203 -1.82300 0.00010 -0.00415 -0.01383 -0.01799 -1.84099 D204 1.27890 0.00004 -0.00229 -0.01561 -0.01790 1.26100 D205 0.25792 0.00002 -0.00367 -0.01426 -0.01794 0.23999 D206 -2.92336 -0.00003 -0.00180 -0.01605 -0.01785 -2.94121 D207 2.98610 -0.00003 0.00049 -0.00068 -0.00019 2.98591 D208 0.92672 -0.00003 0.00067 -0.00095 -0.00028 0.92644 D209 -1.11116 0.00007 0.00062 -0.00106 -0.00045 -1.11160 D210 0.96064 -0.00002 0.00102 -0.00125 -0.00023 0.96041 D211 -1.09873 -0.00002 0.00120 -0.00152 -0.00032 -1.09905 D212 -3.13661 0.00008 0.00114 -0.00163 -0.00048 -3.13710 D213 -1.19747 0.00006 0.00075 -0.00064 0.00012 -1.19735 D214 3.02634 0.00005 0.00094 -0.00091 0.00003 3.02637 D215 0.98846 0.00016 0.00088 -0.00102 -0.00014 0.98832 D216 -0.95782 0.00013 -0.00154 0.00004 -0.00150 -0.95932 D217 -3.05183 0.00005 -0.00105 -0.00049 -0.00154 -3.05337 D218 1.12149 0.00006 -0.00131 -0.00066 -0.00197 1.11952 D219 -2.96616 -0.00008 0.00010 0.00021 0.00031 -2.96585 D220 -0.86461 0.00006 0.00014 0.00029 0.00043 -0.86417 D221 1.18167 0.00001 0.00024 0.00047 0.00071 1.18237 D222 -1.02574 -0.00006 -0.00031 0.00139 0.00107 -1.02466 D223 0.99230 -0.00007 0.00007 0.00117 0.00124 0.99354 D224 3.10459 -0.00003 0.00002 0.00109 0.00112 3.10571 D225 1.03093 0.00002 -0.00053 0.00211 0.00158 1.03251 D226 3.04896 0.00001 -0.00015 0.00190 0.00175 3.05071 D227 -1.12193 0.00005 -0.00019 0.00181 0.00162 -1.12031 D228 3.07570 0.00007 -0.00048 0.00197 0.00148 3.07719 D229 -1.18945 0.00006 -0.00010 0.00175 0.00165 -1.18780 D230 0.92285 0.00010 -0.00015 0.00167 0.00152 0.92437 D231 -0.79765 0.00000 -0.00196 0.00060 -0.00136 -0.79901 D232 1.35635 -0.00003 -0.00197 0.00051 -0.00146 1.35489 D233 -2.85765 0.00003 -0.00195 0.00021 -0.00174 -2.85939 D234 -1.01344 -0.00005 -0.00036 -0.00071 -0.00107 -1.01451 D235 1.03344 -0.00009 0.00007 -0.00065 -0.00058 1.03285 D236 3.09821 -0.00006 -0.00059 -0.00054 -0.00112 3.09709 D237 -3.06014 0.00004 -0.00072 -0.00050 -0.00122 -3.06137 D238 -1.01326 -0.00001 -0.00030 -0.00044 -0.00074 -1.01400 D239 1.05151 0.00003 -0.00095 -0.00033 -0.00128 1.05024 D240 1.14474 -0.00004 -0.00127 -0.00080 -0.00207 1.14266 D241 -3.09157 -0.00008 -0.00085 -0.00074 -0.00158 -3.09316 D242 -1.02679 -0.00004 -0.00150 -0.00063 -0.00212 -1.02892 D243 -1.59714 0.00020 -0.00803 -0.00433 -0.01236 -1.60950 D244 2.55869 0.00031 -0.00760 -0.00480 -0.01240 2.54630 D245 0.51130 0.00020 -0.00812 -0.00475 -0.01287 0.49843 D246 3.09061 -0.00003 0.00081 -0.00119 -0.00039 3.09022 D247 -0.00938 0.00002 -0.00115 0.00070 -0.00045 -0.00983 D248 1.05984 0.00005 -0.00030 0.00084 0.00054 1.06037 D249 -3.13513 -0.00001 -0.00002 0.00059 0.00057 -3.13456 D250 -1.04641 -0.00002 -0.00013 0.00071 0.00058 -1.04583 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.077608 0.001800 NO RMS Displacement 0.016143 0.001200 NO Predicted change in Energy=-6.485481D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:35:16 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340035 -0.013340 2.233870 2 6 0 -4.353818 -0.432083 0.091654 3 6 0 -5.633996 0.174300 0.671109 4 6 0 -5.808171 -0.246464 2.137561 5 6 0 -4.511467 -0.110657 2.881229 6 1 0 -6.474165 -0.227285 0.082792 7 1 0 -6.552792 0.425559 2.585865 8 1 0 -4.542073 -0.089641 3.962883 9 1 0 -4.407147 -1.522115 0.086346 10 8 0 -3.195746 -0.027275 0.878899 11 8 0 -4.143026 0.119364 -1.165813 12 8 0 -5.587671 1.584444 0.628386 13 1 0 -5.373080 1.827801 -0.288586 14 8 0 -6.208669 -1.613324 2.241020 15 1 0 -7.158973 -1.667148 2.046750 16 6 0 -2.027979 0.288155 2.893085 17 8 0 -1.724991 -0.196841 4.095035 18 8 0 -1.215348 1.020332 2.339388 19 6 0 -2.358040 -1.349128 4.701878 20 1 0 -3.077397 -1.014296 5.452115 21 1 0 -2.851412 -1.973122 3.955976 22 1 0 -1.551150 -1.897481 5.188927 23 6 0 -2.522080 0.112298 -2.913147 24 6 0 -1.277072 -1.289111 -1.311841 25 6 0 -2.143197 -2.497960 -1.768567 26 6 0 -3.518706 -2.080318 -2.354115 27 6 0 -3.789426 -0.571781 -2.377186 28 1 0 -2.286026 -0.305828 -3.900470 29 1 0 -2.332995 -3.070984 -0.848091 30 1 0 -3.454771 -2.348712 -3.418216 31 1 0 -4.608436 -0.386340 -3.077564 32 1 0 -1.542186 -1.086950 -0.271401 33 8 0 -1.425546 -0.066401 -2.030041 34 8 0 0.093092 -1.576963 -1.250538 35 8 0 -1.520305 -3.315395 -2.736689 36 1 0 -0.709993 -3.705068 -2.343487 37 8 0 -4.620567 -2.739441 -1.748092 38 1 0 -4.577467 -3.679868 -1.985003 39 6 0 -2.794415 1.597252 -3.146019 40 8 0 -2.091962 2.429649 -2.349325 41 8 0 -3.592254 1.961727 -3.975623 42 6 0 1.764877 -0.407447 -2.588487 43 6 0 2.673779 -1.115359 -0.448370 44 6 0 3.026791 -2.384056 -1.241387 45 6 0 1.877755 -2.823976 -2.200386 46 6 0 0.890921 -1.670575 -2.438791 47 1 0 2.599610 -0.669170 -3.257128 48 1 0 3.200770 -3.185734 -0.507195 49 1 0 2.357277 -3.066299 -3.157413 50 1 0 0.282217 -1.836380 -3.327445 51 1 0 1.864163 -1.323283 0.246239 52 8 0 2.268305 -0.029359 -1.312467 53 8 0 3.814499 -0.657791 0.230806 54 8 0 4.174493 -2.164222 -2.046153 55 1 0 4.833304 -1.731065 -1.475460 56 8 0 1.124175 -3.933895 -1.716684 57 1 0 1.648549 -4.741383 -1.838037 58 6 0 1.048752 0.763152 -3.264102 59 8 0 1.189961 1.996364 -2.673005 60 8 0 0.382859 0.612719 -4.254050 61 6 0 2.507582 2.592222 -2.766001 62 1 0 2.736494 2.810966 -3.813407 63 1 0 2.453552 3.524333 -2.202745 64 1 0 3.266582 1.934633 -2.334265 65 6 0 5.049828 0.328044 2.003357 66 6 0 4.287519 2.545199 1.498699 67 6 0 2.894667 2.016440 1.131639 68 6 0 2.610792 0.740101 1.937717 69 6 0 3.698993 -0.301380 1.617086 70 1 0 5.038075 0.503174 3.088624 71 1 0 2.892648 1.764086 0.071842 72 1 0 2.703266 0.965936 3.008090 73 1 0 3.538817 -1.204118 2.218099 74 1 0 4.586888 3.360908 0.831540 75 8 0 5.277850 1.556792 1.315673 76 8 0 4.184875 2.998524 2.835121 77 1 0 4.992853 3.487158 3.061790 78 8 0 1.883026 3.007469 1.306225 79 1 0 2.041814 3.426879 2.170603 80 8 0 1.309800 0.227802 1.673591 81 1 0 0.666515 0.584650 2.315306 82 6 0 6.191463 -0.656669 1.742532 83 8 0 7.266624 -0.089266 1.195219 84 8 0 6.099052 -1.823093 2.060185 85 6 0 8.393729 -0.969474 0.992684 86 1 0 8.122222 -1.785846 0.319207 87 1 0 9.170144 -0.345677 0.551683 88 1 0 8.724248 -1.386505 1.946690 89 6 0 -2.307214 3.837354 -2.621968 90 1 0 -1.711819 4.374399 -1.883016 91 1 0 -1.971789 4.074394 -3.633183 92 1 0 -3.364988 4.086184 -2.519725 93 19 0 -0.291817 1.680530 -0.176885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0790323 0.0382285 0.0346395 Leave Link 202 at Thu Oct 23 12:35:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9443.4661010587 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:35:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 795 795 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:35:19 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:35:19 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000915 0.002490 0.003626 Rot= 1.000000 0.000092 -0.000010 -0.000044 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84298647709 Leave Link 401 at Thu Oct 23 12:35:39 2014, MaxMem= 1048576000 cpu: 160.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06970589673 DIIS: error= 6.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06970589673 IErMin= 1 ErrMin= 6.20D-04 ErrMax= 6.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=5.36D-03 OVMax= 6.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.03D-05 CP: 1.00D+00 E= -3496.07200533300 Delta-E= -0.002299436273 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07200533300 IErMin= 2 ErrMin= 9.36D-05 ErrMax= 9.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 1.23D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.105D+01 Coeff: -0.489D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.17D-03 DE=-2.30D-03 OVMax= 1.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 1.05D+00 E= -3496.07199424796 Delta-E= 0.000011085036 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07200533300 IErMin= 2 ErrMin= 9.36D-05 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-05 BMatP= 3.45D-05 IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 Coeff-Com: -0.491D-01 0.647D+00 0.402D+00 Coeff-En: 0.000D+00 0.573D+00 0.427D+00 Coeff: -0.216D-01 0.605D+00 0.416D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.20D-03 DE= 1.11D-05 OVMax= 1.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.00D+00 1.07D+00 3.93D-01 E= -3496.07204305158 Delta-E= -0.000048803620 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07204305158 IErMin= 4 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-06 BMatP= 3.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.207D+00 0.252D+00 0.559D+00 Coeff: -0.189D-01 0.207D+00 0.252D+00 0.559D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=3.86D-04 DE=-4.88D-05 OVMax= 5.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.08D+00 4.62D-01 6.36D-01 E= -3496.07204690577 Delta-E= -0.000003854184 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07204690577 IErMin= 5 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-07 BMatP= 5.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-02 0.632D-01 0.120D+00 0.364D+00 0.459D+00 Coeff: -0.664D-02 0.632D-01 0.120D+00 0.364D+00 0.459D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=1.23D-04 DE=-3.85D-06 OVMax= 1.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.08D+00 4.77D-01 7.16D-01 6.10D-01 E= -3496.07204751748 Delta-E= -0.000000611710 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07204751748 IErMin= 6 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 8.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-03 0.223D-02 0.262D-01 0.105D+00 0.212D+00 0.655D+00 Coeff: -0.747D-03 0.223D-02 0.262D-01 0.105D+00 0.212D+00 0.655D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.57D-05 DE=-6.12D-07 OVMax= 2.45D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.08D+00 4.82D-01 7.30D-01 6.46D-01 CP: 7.30D-01 E= -3496.07204753893 Delta-E= -0.000000021450 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07204753893 IErMin= 7 ErrMin= 8.18D-07 ErrMax= 8.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.692D-02-0.164D-03 0.135D-01 0.582D-01 0.332D+00 Coeff-Com: 0.603D+00 Coeff: 0.381D-03-0.692D-02-0.164D-03 0.135D-01 0.582D-01 0.332D+00 Coeff: 0.603D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.50D-08 MaxDP=6.15D-06 DE=-2.14D-08 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.08D+00 4.81D-01 7.32D-01 6.57D-01 CP: 7.86D-01 6.52D-01 E= -3496.07204754217 Delta-E= -0.000000003240 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07204754217 IErMin= 8 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 3.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.398D-02-0.207D-02-0.844D-03 0.149D-01 0.127D+00 Coeff-Com: 0.331D+00 0.534D+00 Coeff: 0.265D-03-0.398D-02-0.207D-02-0.844D-03 0.149D-01 0.127D+00 Coeff: 0.331D+00 0.534D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=3.44D-06 DE=-3.24D-09 OVMax= 7.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.08D+00 4.81D-01 7.32D-01 6.59D-01 CP: 7.95D-01 7.10D-01 6.66D-01 E= -3496.07204754188 Delta-E= 0.000000000291 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07204754217 IErMin= 9 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.140D-02-0.117D-02-0.242D-02 0.610D-03 0.291D-01 Coeff-Com: 0.120D+00 0.353D+00 0.502D+00 Coeff: 0.104D-03-0.140D-02-0.117D-02-0.242D-02 0.610D-03 0.291D-01 Coeff: 0.120D+00 0.353D+00 0.502D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.67D-06 DE= 2.91D-10 OVMax= 3.44D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.20D-09 CP: 1.00D+00 1.08D+00 4.81D-01 7.32D-01 6.59D-01 CP: 7.98D-01 7.17D-01 7.38D-01 6.13D-01 E= -3496.07204754236 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 8.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07204754236 IErMin=10 ErrMin= 8.26D-08 ErrMax= 8.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.140D-03-0.315D-03-0.123D-02-0.206D-02-0.411D-02 Coeff-Com: 0.153D-01 0.119D+00 0.297D+00 0.577D+00 Coeff: 0.169D-04-0.140D-03-0.315D-03-0.123D-02-0.206D-02-0.411D-02 Coeff: 0.153D-01 0.119D+00 0.297D+00 0.577D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=4.45D-07 DE=-4.82D-10 OVMax= 7.78D-07 SCF Done: E(RB3LYP) = -3496.07204754 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0075 KE= 3.470028560762D+03 PE=-2.705873975381D+04 EE= 1.064917304444D+04 Leave Link 502 at Thu Oct 23 12:40:47 2014, MaxMem= 1048576000 cpu: 2450.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:40:48 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:40:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:42:24 2014, MaxMem= 1048576000 cpu: 769.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.34417469D-02 2.76456994D-02 1.49429926D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204445 0.000782167 0.001765411 2 6 0.001834386 -0.000551969 0.000829582 3 6 -0.000133657 -0.000696597 0.000028842 4 6 -0.000099298 0.000686784 -0.000307901 5 6 0.000040489 -0.000180767 -0.000423612 6 1 -0.000094504 0.000209092 -0.000031406 7 1 -0.000084314 -0.000150265 0.000136476 8 1 -0.000010634 0.000085666 0.000017808 9 1 0.000063305 -0.000164416 -0.000360994 10 8 -0.000139701 -0.001186260 -0.000917889 11 8 -0.002626252 0.001894802 -0.001491377 12 8 -0.000248421 0.000408581 -0.000597650 13 1 0.000075464 -0.000112327 0.000731788 14 8 0.000079913 -0.000171636 0.000103503 15 1 0.000080916 0.000048725 -0.000045885 16 6 -0.001132757 0.000147267 -0.000785777 17 8 -0.000099204 -0.001191176 0.000280824 18 8 0.000237076 0.000044268 0.000150822 19 6 0.000561169 0.000817246 -0.000183930 20 1 0.000031519 0.000047621 0.000088023 21 1 -0.000047367 -0.000047871 0.000091089 22 1 -0.000000475 -0.000112532 0.000108895 23 6 0.000214986 -0.000787675 -0.000005702 24 6 0.002570338 -0.002551418 0.000438638 25 6 -0.000855439 0.001735630 0.001233493 26 6 -0.000597252 -0.000715569 -0.000052510 27 6 0.001258061 -0.000187691 0.000650973 28 1 0.000336905 0.000065077 -0.000169388 29 1 0.000236259 -0.000061474 -0.000147104 30 1 -0.000054026 -0.000083072 -0.000124389 31 1 -0.000113582 -0.000050346 -0.000008152 32 1 -0.000161371 0.000167143 0.000170120 33 8 -0.000623132 0.001341324 -0.000499041 34 8 -0.001805901 -0.000056268 0.001025421 35 8 0.000821793 -0.000561853 -0.000874003 36 1 -0.000352320 0.000177291 0.000107514 37 8 0.000127158 0.000458932 0.000009910 38 1 0.000057008 -0.000021795 -0.000042083 39 6 0.000387120 0.000089577 0.000545767 40 8 -0.000433919 0.000464926 -0.000398732 41 8 -0.000201041 0.000344406 -0.000167997 42 6 0.000064076 0.000129411 0.000829111 43 6 -0.000621645 -0.000418728 0.000086063 44 6 0.000022735 -0.000151689 0.000206503 45 6 -0.000118437 0.000701306 -0.000230651 46 6 0.000983723 0.000300771 -0.001355769 47 1 0.000196841 -0.000115487 -0.000232860 48 1 0.000009704 -0.000093165 -0.000005406 49 1 0.000031989 -0.000128687 -0.000050433 50 1 -0.000101379 -0.000042830 0.000106408 51 1 -0.000092425 0.000064216 0.000174234 52 8 -0.000481455 -0.000284423 -0.000190269 53 8 0.000965380 0.000514166 -0.001094377 54 8 0.000056943 -0.000027373 -0.000017502 55 1 -0.000011208 -0.000000944 0.000005246 56 8 -0.000159298 -0.000540726 0.000187770 57 1 0.000074864 0.000102459 -0.000089560 58 6 -0.000271846 0.000201289 0.001002255 59 8 0.000268460 0.000494018 -0.001196416 60 8 -0.000456820 -0.000441209 -0.000067450 61 6 -0.000034029 -0.000350091 0.000318380 62 1 -0.000090580 0.000115106 0.000047724 63 1 0.000175125 -0.000047838 0.000186175 64 1 -0.000018365 0.000270339 -0.000049593 65 6 -0.000189014 0.000315057 -0.000912959 66 6 0.000164137 -0.000273315 -0.000537416 67 6 -0.000052229 0.000144875 0.000190340 68 6 0.000383087 -0.000060532 -0.000335166 69 6 -0.000322724 0.000181159 0.001496206 70 1 0.000030844 0.000090688 0.000344742 71 1 -0.000072505 -0.000003044 -0.000167097 72 1 0.000007916 -0.000021370 0.000131706 73 1 0.000042701 -0.000056147 -0.000226271 74 1 0.000093642 0.000039071 -0.000037822 75 8 -0.000125224 -0.000011988 0.000532136 76 8 0.000129949 0.000096108 0.000318972 77 1 -0.000096922 -0.000072709 -0.000042771 78 8 0.000274890 0.000051340 -0.000045392 79 1 0.000078134 -0.000021136 -0.000040245 80 8 -0.000255622 -0.000549110 0.000202372 81 1 0.000025154 0.000263482 -0.000226420 82 6 -0.000087766 0.000146049 0.000089861 83 8 0.000102365 -0.000144791 0.000022674 84 8 0.000073013 -0.000257659 -0.000120470 85 6 -0.000132622 0.000058791 0.000084084 86 1 -0.000005150 0.000025348 -0.000027179 87 1 -0.000020514 0.000049679 -0.000009516 88 1 0.000030100 -0.000004364 0.000008149 89 6 -0.000023636 -0.000573284 0.000080495 90 1 0.000120414 -0.000065572 -0.000099765 91 1 0.000008229 0.000084825 -0.000051015 92 1 -0.000063157 -0.000030925 0.000015180 93 19 0.000186410 -0.000023963 -0.000086371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626252 RMS 0.000538264 Leave Link 716 at Thu Oct 23 12:42:24 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589380 RMS 0.000373785 Search for a local minimum. Step number 66 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37379D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 DE= -8.90D-05 DEPred=-6.49D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.3675D+00 4.8826D-01 Trust test= 1.37D+00 RLast= 1.63D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 ITU= 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00052 0.00190 0.00296 0.00312 0.00366 Eigenvalues --- 0.00377 0.00413 0.00426 0.00481 0.00567 Eigenvalues --- 0.00624 0.00769 0.00915 0.01025 0.01107 Eigenvalues --- 0.01162 0.01309 0.01391 0.01480 0.01500 Eigenvalues --- 0.01509 0.01533 0.01552 0.01560 0.01591 Eigenvalues --- 0.01639 0.01686 0.01710 0.01809 0.01822 Eigenvalues --- 0.01928 0.01988 0.02102 0.02191 0.02233 Eigenvalues --- 0.02417 0.02502 0.02789 0.02941 0.03029 Eigenvalues --- 0.03164 0.03540 0.03567 0.03651 0.03735 Eigenvalues --- 0.03784 0.03912 0.04072 0.04150 0.04351 Eigenvalues --- 0.04422 0.04497 0.04537 0.04559 0.04775 Eigenvalues --- 0.04829 0.04932 0.04962 0.05021 0.05076 Eigenvalues --- 0.05114 0.05281 0.05325 0.05368 0.05454 Eigenvalues --- 0.05617 0.05691 0.05752 0.05861 0.05933 Eigenvalues --- 0.06015 0.06108 0.06209 0.06286 0.06387 Eigenvalues --- 0.06469 0.06553 0.06626 0.06734 0.06765 Eigenvalues --- 0.06882 0.07096 0.07165 0.07276 0.07397 Eigenvalues --- 0.07511 0.07534 0.07705 0.07764 0.07948 Eigenvalues --- 0.08175 0.08251 0.08536 0.08973 0.09138 Eigenvalues --- 0.09319 0.09566 0.10025 0.10200 0.10263 Eigenvalues --- 0.10330 0.10350 0.10385 0.10424 0.10776 Eigenvalues --- 0.10784 0.10833 0.10901 0.11568 0.11893 Eigenvalues --- 0.12303 0.12568 0.13512 0.14299 0.14739 Eigenvalues --- 0.15068 0.15417 0.15443 0.15657 0.15836 Eigenvalues --- 0.15887 0.15907 0.15946 0.15969 0.15989 Eigenvalues --- 0.15998 0.16005 0.16012 0.16020 0.16027 Eigenvalues --- 0.16032 0.16077 0.16104 0.16110 0.16167 Eigenvalues --- 0.16222 0.16343 0.16508 0.16695 0.16886 Eigenvalues --- 0.17254 0.17705 0.18146 0.18488 0.19000 Eigenvalues --- 0.19018 0.19498 0.19736 0.19801 0.19896 Eigenvalues --- 0.20726 0.21115 0.21286 0.21748 0.22746 Eigenvalues --- 0.23248 0.23356 0.23861 0.24060 0.24280 Eigenvalues --- 0.24499 0.24673 0.24732 0.24965 0.25015 Eigenvalues --- 0.25048 0.25190 0.25298 0.25764 0.25871 Eigenvalues --- 0.26120 0.26222 0.26460 0.26632 0.26655 Eigenvalues --- 0.26797 0.27076 0.27537 0.27613 0.28450 Eigenvalues --- 0.28669 0.29356 0.29489 0.29649 0.30838 Eigenvalues --- 0.31030 0.31308 0.31439 0.31481 0.31503 Eigenvalues --- 0.31601 0.31605 0.31637 0.31655 0.31718 Eigenvalues --- 0.31740 0.31811 0.31926 0.31968 0.32003 Eigenvalues --- 0.32015 0.32097 0.32132 0.32280 0.33138 Eigenvalues --- 0.33333 0.33557 0.33698 0.33946 0.34063 Eigenvalues --- 0.34097 0.34168 0.34216 0.34223 0.34240 Eigenvalues --- 0.34372 0.34387 0.34461 0.35201 0.36720 Eigenvalues --- 0.38128 0.38805 0.38851 0.39497 0.40008 Eigenvalues --- 0.40665 0.41132 0.41357 0.41804 0.42214 Eigenvalues --- 0.42673 0.43155 0.43261 0.43511 0.43781 Eigenvalues --- 0.43967 0.44151 0.44430 0.44558 0.45243 Eigenvalues --- 0.45421 0.45658 0.45763 0.45992 0.46037 Eigenvalues --- 0.47110 0.47344 0.48728 0.51354 0.51974 Eigenvalues --- 0.52707 0.52970 0.54792 0.55480 0.56437 Eigenvalues --- 0.56934 0.57638 0.57704 0.57832 0.57894 Eigenvalues --- 0.58023 0.58227 0.61984 0.69268 0.73975 Eigenvalues --- 0.95762 0.97444 0.98436 1.01001 1.09570 Eigenvalues --- 1.61445 1.90065 4.40731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-6.93768077D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.85D-05 SmlDif= 1.00D-05 RMS Error= 0.7694277662D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.90983 -0.22092 -0.69067 -0.39582 0.39758 Iteration 1 RMS(Cart)= 0.03941215 RMS(Int)= 0.00061570 Iteration 2 RMS(Cart)= 0.00418623 RMS(Int)= 0.00012701 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00012700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012700 ITry= 1 IFail=0 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53589 -0.00019 0.00058 -0.00007 0.00052 2.53641 R2 2.57514 0.00108 -0.00218 0.00060 -0.00159 2.57355 R3 2.83267 -0.00056 0.00076 -0.00052 0.00024 2.83291 R4 2.89216 0.00036 0.00129 0.00053 0.00182 2.89398 R5 2.06235 0.00016 0.00018 0.00008 0.00026 2.06261 R6 2.75457 -0.00046 0.00571 0.00158 0.00727 2.76184 R7 2.62512 0.00097 -0.00576 -0.00106 -0.00681 2.61831 R8 2.90174 -0.00013 -0.00030 -0.00043 -0.00073 2.90101 R9 2.08151 0.00001 0.00004 0.00000 0.00004 2.08155 R10 2.66745 0.00029 -0.00134 0.00003 -0.00131 2.66614 R11 2.83643 0.00008 -0.00072 -0.00025 -0.00096 2.83547 R12 2.07616 0.00002 0.00026 0.00005 0.00031 2.07648 R13 2.69868 0.00008 0.00046 0.00026 0.00072 2.69940 R14 2.04523 0.00002 -0.00014 0.00009 -0.00005 2.04519 R15 2.71893 -0.00003 -0.00290 -0.00027 -0.00316 2.71577 R16 1.83810 -0.00070 0.00099 -0.00015 0.00084 1.83894 R17 1.83578 -0.00007 0.00027 0.00008 0.00034 1.83612 R18 2.51533 0.00063 0.00100 0.00067 0.00167 2.51700 R19 2.31677 0.00011 -0.00048 0.00010 -0.00038 2.31639 R20 2.73637 -0.00075 0.00158 -0.00031 0.00127 2.73764 R21 2.06356 0.00005 -0.00013 0.00002 -0.00010 2.06346 R22 2.06072 -0.00001 -0.00002 0.00002 0.00000 2.06071 R23 2.06056 0.00011 -0.00020 0.00008 -0.00012 2.06044 R24 2.90390 0.00036 0.00012 -0.00021 0.00012 2.90403 R25 2.07471 0.00020 0.00035 0.00008 0.00043 2.07514 R26 2.68194 0.00034 -0.00101 -0.00040 -0.00147 2.68048 R27 2.88670 0.00036 -0.00192 -0.00048 -0.00240 2.88430 R28 2.93978 -0.00049 0.00652 0.00224 0.00861 2.94839 R29 2.06462 0.00023 -0.00135 -0.00052 -0.00187 2.06275 R30 2.69435 0.00157 -0.00295 0.00095 -0.00223 2.69212 R31 2.64829 -0.00115 0.00363 -0.00035 0.00328 2.65157 R32 2.93323 0.00024 -0.00079 0.00028 -0.00048 2.93275 R33 2.08012 -0.00013 0.00021 -0.00012 0.00010 2.08022 R34 2.66810 0.00096 -0.00278 0.00069 -0.00208 2.66602 R35 2.89659 -0.00006 -0.00052 0.00043 0.00008 2.89667 R36 2.07735 0.00014 -0.00034 0.00001 -0.00033 2.07702 R37 2.68302 -0.00036 0.00037 -0.00009 0.00028 2.68330 R38 2.06637 0.00008 -0.00036 -0.00014 -0.00050 2.06588 R39 2.71045 0.00103 -0.00533 -0.00042 -0.00575 2.70470 R40 1.85449 -0.00032 0.00059 -0.00003 0.00055 1.85504 R41 1.83448 0.00003 0.00016 -0.00002 0.00015 1.83463 R42 2.55011 -0.00054 0.00135 0.00041 0.00177 2.55188 R43 2.28151 0.00035 -0.00065 -0.00006 -0.00071 2.28081 R44 2.73997 -0.00056 -0.00010 -0.00027 -0.00038 2.73960 R45 2.91637 -0.00009 0.00160 -0.00025 0.00136 2.91773 R46 2.08072 0.00032 -0.00015 0.00038 0.00023 2.08095 R47 2.68887 -0.00022 0.00096 -0.00022 0.00074 2.68961 R48 2.89047 0.00022 -0.00204 -0.00010 -0.00213 2.88834 R49 2.90495 -0.00001 -0.00189 -0.00047 -0.00237 2.90258 R50 2.05380 0.00017 0.00007 0.00010 0.00017 2.05398 R51 2.73225 0.00009 0.00021 0.00028 0.00048 2.73273 R52 2.65363 0.00081 -0.00090 0.00054 -0.00036 2.65327 R53 2.94791 -0.00004 0.00017 -0.00019 -0.00002 2.94788 R54 2.08041 0.00006 -0.00044 -0.00009 -0.00053 2.07988 R55 2.68128 0.00004 0.00060 0.00042 0.00102 2.68229 R56 2.90367 -0.00009 0.00242 0.00014 0.00257 2.90624 R57 2.07402 0.00009 -0.00053 -0.00011 -0.00064 2.07339 R58 2.69494 0.00042 0.00076 0.00062 0.00138 2.69632 R59 2.05947 -0.00002 0.00059 0.00005 0.00064 2.06011 R60 2.71368 0.00066 -0.00296 0.00098 -0.00198 2.71170 R61 1.83930 0.00000 -0.00012 -0.00005 -0.00018 1.83913 R62 1.83384 -0.00003 -0.00008 0.00000 -0.00008 1.83377 R63 2.59805 0.00017 0.00010 -0.00036 -0.00026 2.59778 R64 2.27242 0.00036 0.00052 0.00040 0.00092 2.27334 R65 6.59231 -0.00015 0.00425 -0.00015 0.00411 6.59641 R66 2.73836 -0.00001 0.00093 0.00022 0.00116 2.73951 R67 2.06777 -0.00004 0.00006 -0.00005 0.00001 2.06778 R68 2.06059 0.00005 -0.00028 -0.00002 -0.00030 2.06029 R69 2.06569 -0.00020 0.00003 -0.00013 -0.00010 2.06559 R70 2.90928 -0.00014 0.00105 0.00015 0.00120 2.91048 R71 2.07751 0.00035 -0.00099 0.00020 -0.00079 2.07672 R72 2.69558 -0.00050 0.00085 -0.00059 0.00026 2.69584 R73 2.89135 0.00004 -0.00043 -0.00028 -0.00071 2.89064 R74 2.89958 0.00005 0.00022 -0.00002 0.00021 2.89979 R75 2.07018 0.00008 -0.00006 0.00000 -0.00006 2.07012 R76 2.66659 -0.00057 0.00070 -0.00042 0.00028 2.66687 R77 2.67385 0.00027 -0.00098 0.00029 -0.00070 2.67316 R78 2.90268 0.00042 0.00002 -0.00006 -0.00004 2.90264 R79 2.05872 0.00016 -0.00008 -0.00010 -0.00018 2.05854 R80 2.69645 -0.00024 0.00032 0.00039 0.00071 2.69715 R81 2.91022 -0.00030 0.00144 -0.00012 0.00132 2.91154 R82 2.07462 0.00012 -0.00045 0.00005 -0.00040 2.07422 R83 2.68899 0.00032 0.00037 0.00030 0.00067 2.68966 R84 2.07165 -0.00008 0.00031 -0.00016 0.00014 2.07179 R85 1.83505 -0.00013 0.00010 -0.00002 0.00008 1.83513 R86 1.84020 -0.00003 -0.00006 0.00007 0.00001 1.84021 R87 1.84474 -0.00007 -0.00067 -0.00025 -0.00092 1.84382 R88 2.51942 -0.00006 0.00018 -0.00007 0.00011 2.51952 R89 2.29116 0.00021 -0.00017 -0.00006 -0.00023 2.29094 R90 2.72943 -0.00019 -0.00051 -0.00020 -0.00071 2.72872 R91 2.06469 0.00000 0.00012 0.00003 0.00015 2.06484 R92 2.05835 0.00002 0.00003 0.00005 0.00007 2.05842 R93 2.06429 0.00002 0.00007 0.00001 0.00008 2.06437 R94 2.06055 -0.00003 0.00023 0.00007 0.00031 2.06086 R95 2.06253 0.00007 -0.00002 0.00012 0.00011 2.06264 R96 2.06254 0.00006 -0.00014 -0.00016 -0.00030 2.06223 A1 2.17896 -0.00026 0.00126 0.00011 0.00128 2.18024 A2 2.17307 0.00079 -0.00677 -0.00179 -0.00852 2.16455 A3 1.92480 -0.00051 0.00534 0.00178 0.00716 1.93196 A4 1.93553 0.00020 0.00077 -0.00004 0.00072 1.93624 A5 1.92841 -0.00001 -0.00281 -0.00015 -0.00305 1.92536 A6 1.88848 -0.00049 -0.00338 -0.00259 -0.00592 1.88256 A7 1.89529 -0.00019 -0.00353 -0.00144 -0.00495 1.89034 A8 1.98177 -0.00019 0.00214 -0.00045 0.00167 1.98343 A9 1.83183 0.00070 0.00699 0.00493 0.01194 1.84377 A10 1.92612 0.00012 -0.00078 0.00040 -0.00047 1.92564 A11 1.86643 -0.00003 -0.00174 -0.00050 -0.00221 1.86423 A12 1.93575 0.00015 0.00022 0.00033 0.00057 1.93632 A13 1.90039 0.00007 -0.00003 0.00037 0.00036 1.90075 A14 1.88218 -0.00025 0.00187 -0.00052 0.00138 1.88356 A15 1.95313 -0.00004 0.00042 -0.00006 0.00034 1.95347 A16 1.92877 0.00015 0.00073 0.00039 0.00109 1.92986 A17 1.87440 0.00003 -0.00034 0.00041 0.00010 1.87450 A18 1.94257 0.00001 0.00042 0.00016 0.00057 1.94314 A19 1.90499 0.00003 0.00004 0.00036 0.00041 1.90540 A20 1.86814 -0.00022 -0.00020 -0.00094 -0.00114 1.86701 A21 1.94531 0.00000 -0.00063 -0.00037 -0.00100 1.94431 A22 2.11963 0.00005 0.00154 0.00079 0.00226 2.12189 A23 2.10064 -0.00002 -0.00039 -0.00042 -0.00079 2.09986 A24 2.06291 -0.00003 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0.00624 2.38090 D160 -1.86387 0.00007 0.00371 0.00439 0.00810 -1.85577 D161 0.26376 -0.00010 0.00263 0.00372 0.00635 0.27011 D162 -1.80962 -0.00001 0.00222 0.00431 0.00653 -1.80309 D163 0.23505 0.00000 0.00380 0.00459 0.00839 0.24344 D164 2.36267 -0.00017 0.00272 0.00392 0.00664 2.36931 D165 0.81822 -0.00002 0.00317 -0.00343 -0.00025 0.81797 D166 2.95782 0.00004 0.00122 -0.00436 -0.00315 2.95467 D167 -1.25547 -0.00003 0.00051 -0.00458 -0.00407 -1.25955 D168 -1.32652 -0.00078 -0.00081 -0.00175 -0.00257 -1.32909 D169 0.70980 -0.00007 0.00150 -0.00230 -0.00081 0.70899 D170 2.82065 -0.00014 -0.00260 -0.00159 -0.00419 2.81646 D171 2.93426 -0.00060 -0.00142 -0.00178 -0.00319 2.93107 D172 -1.31260 0.00011 0.00090 -0.00233 -0.00143 -1.31403 D173 0.79825 0.00005 -0.00320 -0.00162 -0.00482 0.79343 D174 0.84795 -0.00056 -0.00290 -0.00237 -0.00527 0.84269 D175 2.88428 0.00015 -0.00058 -0.00292 -0.00351 2.88077 D176 -1.28805 0.00008 -0.00468 -0.00221 -0.00689 -1.29495 D177 -1.32130 0.00013 -0.03590 -0.01073 -0.04664 -1.36794 D178 2.81612 -0.00007 -0.03512 -0.01059 -0.04570 2.77042 D179 0.75978 -0.00013 -0.03738 -0.01147 -0.04886 0.71092 D180 -3.01225 -0.00071 -0.00031 -0.00019 -0.00050 -3.01275 D181 -0.95423 -0.00080 -0.00044 0.00030 -0.00014 -0.95438 D182 1.21895 -0.00058 -0.00162 0.00076 -0.00086 1.21809 D183 1.21869 -0.00012 -0.00290 -0.01256 -0.01544 1.20325 D184 -1.93691 -0.00014 -0.00677 -0.01226 -0.01905 -1.95596 D185 2.41294 -0.00034 0.01896 -0.00067 0.01830 2.43124 D186 1.13825 0.00025 -0.02659 0.00155 -0.02504 1.11322 D187 -3.08608 0.00024 -0.02781 0.00102 -0.02680 -3.11288 D188 -0.99981 0.00010 -0.02636 0.00075 -0.02561 -1.02542 D189 -3.02598 -0.00009 -0.00169 0.00212 0.00043 -3.02555 D190 1.10525 0.00016 -0.00215 0.00120 -0.00095 1.10430 D191 -0.96740 -0.00012 0.00037 0.00075 0.00111 -0.96629 D192 1.14868 -0.00021 -0.00161 0.00194 0.00033 1.14901 D193 -1.00328 0.00005 -0.00208 0.00103 -0.00105 -1.00433 D194 -3.07593 -0.00024 0.00044 0.00058 0.00102 -3.07492 D195 -1.00991 -0.00009 -0.00161 0.00050 -0.00110 -1.01102 D196 3.12132 0.00017 -0.00207 -0.00041 -0.00249 3.11883 D197 1.04866 -0.00012 0.00045 -0.00087 -0.00042 1.04825 D198 0.99588 -0.00012 0.00423 0.00013 0.00436 1.00023 D199 -1.08980 -0.00016 0.00404 0.00009 0.00412 -1.08567 D200 -3.13121 -0.00011 0.00298 0.00010 0.00308 -3.12813 D201 2.41004 0.00014 -0.03265 -0.01817 -0.05082 2.35922 D202 -0.77116 0.00016 -0.02929 -0.01923 -0.04852 -0.81968 D203 -1.84099 0.00004 -0.03216 -0.01942 -0.05158 -1.89257 D204 1.26100 0.00007 -0.02880 -0.02048 -0.04929 1.21171 D205 0.23999 -0.00001 -0.03111 -0.01903 -0.05014 0.18984 D206 -2.94121 0.00002 -0.02776 -0.02009 -0.04785 -2.98906 D207 2.98591 -0.00002 -0.00062 0.00004 -0.00059 2.98532 D208 0.92644 -0.00004 -0.00081 -0.00031 -0.00112 0.92532 D209 -1.11160 0.00008 -0.00116 -0.00037 -0.00153 -1.11313 D210 0.96041 -0.00001 -0.00022 -0.00025 -0.00048 0.95994 D211 -1.09905 -0.00003 -0.00041 -0.00060 -0.00102 -1.10007 D212 -3.13710 0.00009 -0.00076 -0.00066 -0.00142 -3.13852 D213 -1.19735 0.00004 -0.00020 0.00004 -0.00016 -1.19751 D214 3.02637 0.00003 -0.00038 -0.00031 -0.00069 3.02567 D215 0.98832 0.00014 -0.00073 -0.00037 -0.00110 0.98722 D216 -0.95932 0.00013 -0.00293 -0.00045 -0.00338 -0.96269 D217 -3.05337 0.00005 -0.00258 -0.00073 -0.00331 -3.05668 D218 1.11952 0.00009 -0.00314 -0.00101 -0.00415 1.11537 D219 -2.96585 -0.00007 0.00065 0.00027 0.00092 -2.96493 D220 -0.86417 0.00006 0.00078 0.00024 0.00103 -0.86315 D221 1.18237 0.00000 0.00110 0.00051 0.00161 1.18398 D222 -1.02466 -0.00001 0.00150 0.00130 0.00279 -1.02187 D223 0.99354 -0.00007 0.00188 0.00147 0.00336 0.99689 D224 3.10571 -0.00002 0.00176 0.00108 0.00284 3.10855 D225 1.03251 0.00006 0.00220 0.00204 0.00424 1.03675 D226 3.05071 0.00000 0.00259 0.00222 0.00480 3.05551 D227 -1.12031 0.00005 0.00247 0.00182 0.00429 -1.11602 D228 3.07719 0.00016 0.00221 0.00186 0.00406 3.08125 D229 -1.18780 0.00009 0.00259 0.00203 0.00463 -1.18317 D230 0.92437 0.00014 0.00247 0.00164 0.00411 0.92848 D231 -0.79901 0.00001 -0.00345 0.00174 -0.00171 -0.80072 D232 1.35489 0.00000 -0.00372 0.00156 -0.00216 1.35273 D233 -2.85939 0.00008 -0.00400 0.00135 -0.00265 -2.86204 D234 -1.01451 -0.00006 -0.00101 -0.00186 -0.00287 -1.01738 D235 1.03285 -0.00013 -0.00032 -0.00179 -0.00211 1.03074 D236 3.09709 -0.00013 -0.00151 -0.00169 -0.00321 3.09388 D237 -3.06137 0.00006 -0.00152 -0.00180 -0.00332 -3.06469 D238 -1.01400 -0.00002 -0.00084 -0.00173 -0.00257 -1.01657 D239 1.05024 -0.00001 -0.00203 -0.00164 -0.00366 1.04657 D240 1.14266 0.00006 -0.00292 -0.00223 -0.00515 1.13751 D241 -3.09316 -0.00001 -0.00224 -0.00216 -0.00440 -3.09756 D242 -1.02892 -0.00001 -0.00343 -0.00206 -0.00549 -1.03441 D243 -1.60950 0.00014 -0.02500 -0.00181 -0.02680 -1.63630 D244 2.54630 0.00025 -0.02476 -0.00225 -0.02701 2.51929 D245 0.49843 0.00019 -0.02558 -0.00254 -0.02812 0.47030 D246 3.09022 0.00001 0.00099 -0.00125 -0.00025 3.08997 D247 -0.00983 -0.00002 -0.00247 -0.00010 -0.00257 -0.01240 D248 1.06037 0.00005 0.00048 0.00059 0.00107 1.06144 D249 -3.13456 -0.00001 0.00080 0.00050 0.00131 -3.13326 D250 -1.04583 -0.00002 0.00074 0.00056 0.00130 -1.04453 Item Value Threshold Converged? Maximum Force 0.003589 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.195533 0.001800 NO RMS Displacement 0.038375 0.001200 NO Predicted change in Energy=-1.393049D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:42:25 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345078 -0.010567 2.204081 2 6 0 -4.382864 -0.421256 0.075873 3 6 0 -5.659472 0.180816 0.670056 4 6 0 -5.815711 -0.242006 2.137535 5 6 0 -4.508869 -0.117292 2.864182 6 1 0 -6.503190 -0.225225 0.089892 7 1 0 -6.550312 0.433314 2.597664 8 1 0 -4.525244 -0.115387 3.946323 9 1 0 -4.424866 -1.511894 0.085419 10 8 0 -3.215937 0.000024 0.848396 11 8 0 -4.207797 0.117007 -1.188789 12 8 0 -5.619988 1.590444 0.626294 13 1 0 -5.420500 1.836549 -0.293822 14 8 0 -6.223691 -1.606779 2.244499 15 1 0 -7.173775 -1.655343 2.046883 16 6 0 -2.029981 0.277013 2.863747 17 8 0 -1.725318 -0.232288 4.056162 18 8 0 -1.215862 1.015992 2.321848 19 6 0 -2.349910 -1.406640 4.630186 20 1 0 -3.083710 -1.100712 5.378696 21 1 0 -2.824987 -2.020865 3.864561 22 1 0 -1.540715 -1.953228 5.115249 23 6 0 -2.488090 0.120731 -2.861119 24 6 0 -1.271960 -1.293317 -1.252573 25 6 0 -2.150506 -2.493309 -1.724239 26 6 0 -3.507263 -2.071027 -2.348270 27 6 0 -3.777687 -0.562547 -2.379813 28 1 0 -2.209384 -0.304903 -3.834265 29 1 0 -2.369724 -3.056318 -0.804057 30 1 0 -3.412208 -2.340110 -3.409689 31 1 0 -4.561954 -0.376040 -3.118232 32 1 0 -1.515998 -1.114766 -0.203730 33 8 0 -1.434588 -0.048811 -1.926569 34 8 0 0.098068 -1.594516 -1.218876 35 8 0 -1.516097 -3.326818 -2.669294 36 1 0 -0.705103 -3.704352 -2.265082 37 8 0 -4.626632 -2.729600 -1.774230 38 1 0 -4.580566 -3.668948 -2.015143 39 6 0 -2.749215 1.601844 -3.121355 40 8 0 -2.073786 2.443866 -2.309959 41 8 0 -3.517474 1.956659 -3.981946 42 6 0 1.746990 -0.412680 -2.575071 43 6 0 2.680029 -1.115430 -0.443138 44 6 0 3.037402 -2.378464 -1.240799 45 6 0 1.879822 -2.828255 -2.184805 46 6 0 0.881461 -1.681029 -2.413584 47 1 0 2.573450 -0.670682 -3.255530 48 1 0 3.229293 -3.180475 -0.511874 49 1 0 2.349664 -3.071008 -3.146129 50 1 0 0.266568 -1.852289 -3.297348 51 1 0 1.872644 -1.329389 0.252378 52 8 0 2.267189 -0.031185 -1.306376 53 8 0 3.818920 -0.652613 0.235158 54 8 0 4.171474 -2.144001 -2.061548 55 1 0 4.833369 -1.702602 -1.500987 56 8 0 1.141854 -3.942879 -1.685938 57 1 0 1.653175 -4.751109 -1.850157 58 6 0 1.015778 0.755344 -3.236275 59 8 0 1.187077 1.992678 -2.662317 60 8 0 0.310139 0.602690 -4.198555 61 6 0 2.511051 2.569070 -2.790625 62 1 0 2.730140 2.749497 -3.847398 63 1 0 2.473071 3.520768 -2.260072 64 1 0 3.266834 1.917186 -2.344956 65 6 0 5.048687 0.344171 2.005341 66 6 0 4.285342 2.558432 1.491958 67 6 0 2.892955 2.028245 1.124739 68 6 0 2.608612 0.752900 1.932183 69 6 0 3.699202 -0.289129 1.618154 70 1 0 5.034140 0.524784 3.089253 71 1 0 2.890465 1.774495 0.065374 72 1 0 2.696659 0.981086 3.002214 73 1 0 3.537915 -1.188519 2.224007 74 1 0 4.584973 3.372910 0.823463 75 8 0 5.276052 1.569729 1.311485 76 8 0 4.180832 3.013581 2.827226 77 1 0 4.987685 3.503968 3.054284 78 8 0 1.881175 3.019757 1.298842 79 1 0 2.039101 3.438469 2.163723 80 8 0 1.308368 0.240915 1.661920 81 1 0 0.665899 0.578598 2.313999 82 6 0 6.189759 -0.643004 1.753727 83 8 0 7.245251 -0.096184 1.149949 84 8 0 6.111822 -1.794680 2.124224 85 6 0 8.370406 -0.979894 0.954633 86 1 0 8.084567 -1.826805 0.326175 87 1 0 9.131094 -0.373589 0.464472 88 1 0 8.730203 -1.353042 1.916237 89 6 0 -2.274190 3.848374 -2.608153 90 1 0 -1.726936 4.394227 -1.838817 91 1 0 -1.876673 4.075990 -3.598885 92 1 0 -3.336349 4.096417 -2.573481 93 19 0 -0.292571 1.733206 -0.151345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0795632 0.0381994 0.0347824 Leave Link 202 at Thu Oct 23 12:42:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9453.7214117873 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:42:25 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 785 794 802 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:42:28 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:42:28 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.003862 0.007429 0.008921 Rot= 1.000000 0.000306 0.000093 -0.000050 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84358638331 Leave Link 401 at Thu Oct 23 12:42:48 2014, MaxMem= 1048576000 cpu: 161.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05779057539 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05779057539 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-03 BMatP= 7.56D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.77D-04 MaxDP=1.35D-02 OVMax= 1.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-04 CP: 1.00D+00 E= -3496.07190889637 Delta-E= -0.014118320976 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07190889637 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 7.56D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.445D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.444D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=3.73D-03 DE=-1.41D-02 OVMax= 4.60D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.25D-05 CP: 1.00D+00 1.04D+00 E= -3496.07182199903 Delta-E= 0.000086897335 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07190889637 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 3.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 Coeff-Com: -0.490D-01 0.645D+00 0.404D+00 Coeff-En: 0.000D+00 0.584D+00 0.416D+00 Coeff: -0.178D-01 0.607D+00 0.411D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=2.91D-03 DE= 8.69D-05 OVMax= 3.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.07D+00 4.06D-01 E= -3496.07215495328 Delta-E= -0.000332954243 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07215495328 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.190D-01 0.206D+00 0.239D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.179D-01 0.982D+00 Coeff: -0.190D-01 0.206D+00 0.239D+00 0.574D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=9.87D-04 DE=-3.33D-04 OVMax= 1.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.59D-06 CP: 1.00D+00 1.08D+00 4.64D-01 6.41D-01 E= -3496.07217495853 Delta-E= -0.000020005251 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07217495853 IErMin= 5 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-02 0.624D-01 0.112D+00 0.382D+00 0.450D+00 Coeff: -0.669D-02 0.624D-01 0.112D+00 0.382D+00 0.450D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=3.60D-04 DE=-2.00D-05 OVMax= 3.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.08D+00 4.78D-01 7.31D-01 5.96D-01 E= -3496.07217925607 Delta-E= -0.000004297543 Rises=F Damp=F DIIS: error= 7.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07217925607 IErMin= 6 ErrMin= 7.33D-06 ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 5.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-03 0.300D-02 0.249D-01 0.114D+00 0.206D+00 0.653D+00 Coeff: -0.855D-03 0.300D-02 0.249D-01 0.114D+00 0.206D+00 0.653D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=6.46D-05 DE=-4.30D-06 OVMax= 5.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.08D+00 4.82D-01 7.46D-01 6.33D-01 CP: 7.36D-01 E= -3496.07217938980 Delta-E= -0.000000133727 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07217938980 IErMin= 7 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.670D-02-0.481D-03 0.145D-01 0.550D-01 0.329D+00 Coeff-Com: 0.609D+00 Coeff: 0.360D-03-0.670D-02-0.481D-03 0.145D-01 0.550D-01 0.329D+00 Coeff: 0.609D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.62D-05 DE=-1.34D-07 OVMax= 2.27D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.08D+00 4.82D-01 7.47D-01 6.43D-01 CP: 7.92D-01 6.56D-01 E= -3496.07217940925 Delta-E= -0.000000019454 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07217940925 IErMin= 8 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.384D-02-0.205D-02-0.773D-03 0.138D-01 0.124D+00 Coeff-Com: 0.333D+00 0.535D+00 Coeff: 0.252D-03-0.384D-02-0.205D-02-0.773D-03 0.138D-01 0.124D+00 Coeff: 0.333D+00 0.535D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=8.10D-06 DE=-1.95D-08 OVMax= 1.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.08D+00 4.82D-01 7.47D-01 6.45D-01 CP: 8.02D-01 7.11D-01 6.53D-01 E= -3496.07217941105 Delta-E= -0.000000001795 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07217941105 IErMin= 9 ErrMin= 6.09D-07 ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.146D-02-0.123D-02-0.273D-02 0.533D-03 0.303D-01 Coeff-Com: 0.126D+00 0.361D+00 0.487D+00 Coeff: 0.109D-03-0.146D-02-0.123D-02-0.273D-02 0.533D-03 0.303D-01 Coeff: 0.126D+00 0.361D+00 0.487D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=3.72D-06 DE=-1.80D-09 OVMax= 5.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.08D+00 4.82D-01 7.48D-01 6.45D-01 CP: 8.04D-01 7.24D-01 7.30D-01 6.45D-01 E= -3496.07217941123 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07217941123 IErMin=10 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-11 BMatP= 7.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.147D-03-0.316D-03-0.138D-02-0.201D-02-0.416D-02 Coeff-Com: 0.155D-01 0.120D+00 0.282D+00 0.591D+00 Coeff: 0.181D-04-0.147D-03-0.316D-03-0.138D-02-0.201D-02-0.416D-02 Coeff: 0.155D-01 0.120D+00 0.282D+00 0.591D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=9.45D-07 DE=-1.87D-10 OVMax= 1.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.94D-09 CP: 1.00D+00 1.08D+00 4.82D-01 7.48D-01 6.45D-01 CP: 8.04D-01 7.27D-01 7.50D-01 7.09D-01 7.13D-01 E= -3496.07217941167 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07217941167 IErMin=11 ErrMin= 4.03D-08 ErrMax= 4.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-12 BMatP= 7.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-05 0.739D-04-0.518D-04-0.506D-03-0.120D-02-0.566D-02 Coeff-Com: -0.459D-02 0.305D-01 0.108D+00 0.333D+00 0.540D+00 Coeff: -0.116D-05 0.739D-04-0.518D-04-0.506D-03-0.120D-02-0.566D-02 Coeff: -0.459D-02 0.305D-01 0.108D+00 0.333D+00 0.540D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=3.24D-07 DE=-4.37D-10 OVMax= 4.86D-07 SCF Done: E(RB3LYP) = -3496.07217941 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0075 KE= 3.470040938016D+03 PE=-2.707928103811D+04 EE= 1.065944650889D+04 Leave Link 502 at Thu Oct 23 12:48:32 2014, MaxMem= 1048576000 cpu: 2741.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:48:33 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:48:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:50:10 2014, MaxMem= 1048576000 cpu: 776.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.30783269D-01 8.16580342D-02 1.39206197D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203958 0.001186339 0.002799555 2 6 0.002715057 -0.000372388 0.001542602 3 6 0.000093800 -0.001332662 -0.000574422 4 6 -0.000266886 0.000545416 -0.000223176 5 6 -0.000166242 -0.000338031 -0.000528781 6 1 -0.000132320 0.000274452 0.000043974 7 1 -0.000056136 -0.000121956 0.000107089 8 1 -0.000025886 0.000111302 -0.000024647 9 1 -0.000113966 -0.000330426 -0.000478434 10 8 -0.000520778 -0.001402295 -0.001344140 11 8 -0.003045846 0.002838572 -0.001958944 12 8 -0.000128959 0.000895880 -0.000829929 13 1 -0.000019220 -0.000386959 0.001146599 14 8 0.000134491 0.000049034 -0.000068576 15 1 0.000163220 0.000023544 0.000080307 16 6 -0.001243100 -0.000612200 -0.000986712 17 8 -0.000366502 -0.001249625 -0.000034643 18 8 -0.000039829 0.000406467 0.000474044 19 6 0.000690145 0.000992233 0.000076214 20 1 0.000118048 0.000120832 0.000087433 21 1 -0.000051420 -0.000027030 0.000082975 22 1 0.000025219 -0.000197654 0.000042198 23 6 -0.000365947 -0.001037423 -0.000210404 24 6 0.003259672 -0.003506113 0.000381106 25 6 -0.001087974 0.002439789 0.001945079 26 6 -0.001084161 -0.000838429 -0.000011972 27 6 0.001649973 -0.000695003 0.000494483 28 1 0.000537209 0.000162203 0.000017900 29 1 0.000166695 -0.000108534 -0.000183473 30 1 -0.000056582 -0.000087708 -0.000209150 31 1 -0.000180791 -0.000072293 0.000056862 32 1 -0.000196436 0.000254760 0.000236858 33 8 -0.000558700 0.001263761 -0.000555699 34 8 -0.002869071 -0.000022796 0.001645669 35 8 0.001237127 -0.000960452 -0.001201623 36 1 -0.000536724 0.000110470 0.000060566 37 8 0.000312475 0.000527393 -0.000010868 38 1 0.000140133 0.000084218 0.000002439 39 6 0.000355865 0.000290703 0.001056299 40 8 -0.000570314 0.000389805 -0.000696344 41 8 -0.000205906 0.000593058 -0.000348546 42 6 0.000188136 -0.000200449 0.001297849 43 6 -0.000870926 -0.000312131 0.000089501 44 6 0.000125700 -0.000296140 -0.000005985 45 6 -0.000239236 0.000621273 0.000060086 46 6 0.001880825 0.000578750 -0.002357371 47 1 0.000228530 -0.000059133 -0.000288412 48 1 0.000043883 -0.000093531 0.000026283 49 1 -0.000063888 -0.000076458 -0.000201100 50 1 -0.000132487 -0.000117388 0.000239455 51 1 -0.000001788 0.000140332 0.000174910 52 8 -0.000408444 -0.000393202 -0.000261132 53 8 0.001020538 0.000523802 -0.001648522 54 8 0.000087999 -0.000126441 -0.000007465 55 1 -0.000037581 0.000029594 0.000032426 56 8 -0.000244442 -0.000346375 -0.000186015 57 1 0.000138216 0.000159847 0.000149884 58 6 -0.000493530 0.000654222 0.001762562 59 8 0.000322053 0.000368865 -0.002016899 60 8 -0.000299511 -0.000440170 -0.000369334 61 6 -0.000164829 -0.000460535 0.000486800 62 1 -0.000082970 0.000144368 0.000059850 63 1 0.000232568 -0.000036406 0.000286572 64 1 -0.000025032 0.000308056 -0.000064053 65 6 -0.000359475 0.000352409 -0.001234101 66 6 0.000193220 -0.000534186 -0.000823339 67 6 0.000110043 0.000125692 0.000337893 68 6 0.000168991 -0.000199112 -0.000694389 69 6 -0.000416300 0.000694076 0.002182374 70 1 0.000025766 0.000034152 0.000406652 71 1 -0.000061482 0.000027708 -0.000257204 72 1 -0.000016621 -0.000055567 0.000219145 73 1 0.000117524 -0.000087962 -0.000225808 74 1 0.000097260 0.000074279 -0.000022601 75 8 -0.000152916 -0.000047834 0.000653711 76 8 0.000173720 0.000258166 0.000532512 77 1 -0.000125709 -0.000100634 -0.000057115 78 8 0.000336074 0.000136112 0.000093658 79 1 0.000197219 0.000000218 -0.000072895 80 8 0.000321649 -0.000794397 0.000268162 81 1 -0.000116443 0.000403279 -0.000174084 82 6 0.000066578 0.000357329 0.000343082 83 8 -0.000083469 -0.000098262 0.000007815 84 8 0.000046864 -0.000403358 -0.000213631 85 6 0.000074525 -0.000129971 0.000005430 86 1 -0.000034709 0.000050011 -0.000014519 87 1 -0.000043002 0.000072515 0.000000018 88 1 0.000003827 0.000033243 0.000009191 89 6 -0.000141933 -0.000456062 0.000075233 90 1 0.000175637 -0.000114487 -0.000126187 91 1 -0.000009653 0.000114874 -0.000085209 92 1 -0.000078242 -0.000091221 -0.000018221 93 19 0.000413886 -0.000052014 -0.000275228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003506113 RMS 0.000753777 Leave Link 716 at Thu Oct 23 12:50:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004569398 RMS 0.000650623 Search for a local minimum. Step number 67 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65062D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 DE= -1.32D-04 DEPred=-1.39D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.3675D+00 1.2817D+00 Trust test= 9.47D-01 RLast= 4.27D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 ITU= 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 ITU= 0 0 -1 0 0 1 0 Eigenvalues --- 0.00089 0.00154 0.00297 0.00317 0.00356 Eigenvalues --- 0.00376 0.00404 0.00415 0.00481 0.00569 Eigenvalues --- 0.00617 0.00738 0.00915 0.01028 0.01110 Eigenvalues --- 0.01164 0.01312 0.01386 0.01479 0.01501 Eigenvalues --- 0.01511 0.01533 0.01552 0.01560 0.01592 Eigenvalues --- 0.01639 0.01688 0.01710 0.01798 0.01831 Eigenvalues --- 0.01926 0.02001 0.02114 0.02189 0.02233 Eigenvalues --- 0.02415 0.02519 0.02793 0.02946 0.03005 Eigenvalues --- 0.03170 0.03538 0.03572 0.03659 0.03745 Eigenvalues --- 0.03781 0.03910 0.04064 0.04138 0.04335 Eigenvalues --- 0.04429 0.04504 0.04530 0.04554 0.04778 Eigenvalues --- 0.04828 0.04927 0.04964 0.05009 0.05084 Eigenvalues --- 0.05122 0.05276 0.05319 0.05375 0.05460 Eigenvalues --- 0.05626 0.05692 0.05749 0.05857 0.05937 Eigenvalues --- 0.06013 0.06098 0.06208 0.06279 0.06390 Eigenvalues --- 0.06475 0.06561 0.06621 0.06730 0.06756 Eigenvalues --- 0.06869 0.07087 0.07163 0.07276 0.07399 Eigenvalues --- 0.07507 0.07558 0.07707 0.07761 0.07952 Eigenvalues --- 0.08169 0.08250 0.08531 0.08984 0.09130 Eigenvalues --- 0.09359 0.09503 0.10033 0.10189 0.10262 Eigenvalues --- 0.10325 0.10345 0.10382 0.10425 0.10772 Eigenvalues --- 0.10782 0.10833 0.10909 0.11571 0.11903 Eigenvalues --- 0.12352 0.12514 0.13543 0.14287 0.14802 Eigenvalues --- 0.15055 0.15418 0.15502 0.15660 0.15838 Eigenvalues --- 0.15886 0.15911 0.15946 0.15970 0.15989 Eigenvalues --- 0.15999 0.16005 0.16012 0.16020 0.16027 Eigenvalues --- 0.16032 0.16078 0.16101 0.16112 0.16162 Eigenvalues --- 0.16228 0.16346 0.16490 0.16692 0.16902 Eigenvalues --- 0.17224 0.17689 0.18141 0.18542 0.18817 Eigenvalues --- 0.19003 0.19485 0.19747 0.19811 0.19880 Eigenvalues --- 0.20682 0.21106 0.21294 0.21853 0.22731 Eigenvalues --- 0.23263 0.23372 0.23890 0.24061 0.24280 Eigenvalues --- 0.24506 0.24660 0.24815 0.24970 0.25016 Eigenvalues --- 0.25163 0.25276 0.25344 0.25760 0.25861 Eigenvalues --- 0.26154 0.26238 0.26451 0.26629 0.26691 Eigenvalues --- 0.26806 0.27138 0.27543 0.27674 0.28473 Eigenvalues --- 0.28656 0.29351 0.29470 0.29664 0.30844 Eigenvalues --- 0.31019 0.31300 0.31409 0.31481 0.31498 Eigenvalues --- 0.31601 0.31611 0.31645 0.31653 0.31718 Eigenvalues --- 0.31740 0.31808 0.31908 0.31963 0.31982 Eigenvalues --- 0.32015 0.32096 0.32132 0.32265 0.32896 Eigenvalues --- 0.33333 0.33523 0.33605 0.33955 0.34058 Eigenvalues --- 0.34083 0.34169 0.34196 0.34222 0.34239 Eigenvalues --- 0.34372 0.34386 0.34461 0.35224 0.36722 Eigenvalues --- 0.37928 0.38694 0.38867 0.39493 0.40087 Eigenvalues --- 0.40620 0.41151 0.41385 0.41745 0.42179 Eigenvalues --- 0.42751 0.43145 0.43249 0.43491 0.43794 Eigenvalues --- 0.43960 0.44151 0.44443 0.44627 0.45242 Eigenvalues --- 0.45361 0.45644 0.45735 0.45945 0.46023 Eigenvalues --- 0.47160 0.47290 0.48736 0.51347 0.52095 Eigenvalues --- 0.52883 0.53489 0.55182 0.55600 0.56434 Eigenvalues --- 0.56934 0.57638 0.57774 0.57890 0.58015 Eigenvalues --- 0.58156 0.58282 0.61939 0.69328 0.74097 Eigenvalues --- 0.95918 0.97444 0.98438 1.01085 1.12177 Eigenvalues --- 1.59641 1.88074 4.45542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.53304579D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.74D-05 SmlDif= 1.00D-05 RMS Error= 0.6547913540D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75152 1.37160 -1.30424 0.08251 0.09861 Iteration 1 RMS(Cart)= 0.01335965 RMS(Int)= 0.00007545 Iteration 2 RMS(Cart)= 0.00022351 RMS(Int)= 0.00003950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003950 ITry= 1 IFail=0 DXMaxC= 6.77D-02 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53641 -0.00040 -0.00008 0.00004 -0.00004 2.53637 R2 2.57355 0.00208 -0.00022 0.00005 -0.00017 2.57338 R3 2.83291 -0.00099 -0.00013 0.00022 0.00009 2.83300 R4 2.89398 0.00017 0.00035 0.00054 0.00088 2.89486 R5 2.06261 0.00033 -0.00002 0.00012 0.00010 2.06271 R6 2.76184 -0.00063 0.00041 0.00078 0.00120 2.76303 R7 2.61831 0.00183 -0.00035 -0.00094 -0.00129 2.61702 R8 2.90101 -0.00016 -0.00008 -0.00071 -0.00079 2.90022 R9 2.08155 -0.00002 0.00004 -0.00007 -0.00003 2.08152 R10 2.66614 0.00050 -0.00009 -0.00005 -0.00015 2.66599 R11 2.83547 -0.00037 -0.00018 -0.00025 -0.00042 2.83505 R12 2.07648 0.00001 0.00000 -0.00008 -0.00008 2.07640 R13 2.69940 -0.00015 0.00024 0.00030 0.00054 2.69994 R14 2.04519 -0.00002 -0.00002 0.00005 0.00003 2.04522 R15 2.71577 0.00064 -0.00050 -0.00091 -0.00142 2.71435 R16 1.83894 -0.00119 0.00021 -0.00016 0.00005 1.83899 R17 1.83612 -0.00018 0.00007 0.00013 0.00019 1.83631 R18 2.51700 0.00046 0.00018 0.00024 0.00042 2.51742 R19 2.31639 0.00001 -0.00005 -0.00026 -0.00030 2.31609 R20 2.73764 -0.00094 0.00006 -0.00021 -0.00015 2.73749 R21 2.06346 0.00001 0.00002 0.00001 0.00003 2.06348 R22 2.06071 -0.00002 0.00004 -0.00001 0.00003 2.06074 R23 2.06044 0.00014 -0.00003 -0.00001 -0.00005 2.06040 R24 2.90403 0.00051 -0.00046 -0.00030 -0.00070 2.90332 R25 2.07514 0.00006 0.00013 -0.00012 0.00002 2.07515 R26 2.68048 0.00100 -0.00048 0.00029 -0.00020 2.68028 R27 2.88430 0.00082 -0.00040 0.00020 -0.00019 2.88410 R28 2.94839 -0.00044 0.00032 0.00238 0.00265 2.95105 R29 2.06275 0.00031 -0.00007 -0.00045 -0.00051 2.06224 R30 2.69212 0.00196 0.00005 0.00025 0.00023 2.69235 R31 2.65157 -0.00085 0.00013 0.00012 0.00025 2.65182 R32 2.93275 0.00040 0.00023 -0.00038 -0.00014 2.93260 R33 2.08022 -0.00013 -0.00011 0.00000 -0.00011 2.08011 R34 2.66602 0.00158 -0.00017 0.00020 0.00003 2.66605 R35 2.89667 -0.00024 -0.00015 -0.00042 -0.00052 2.89615 R36 2.07702 0.00022 0.00000 -0.00002 -0.00001 2.07701 R37 2.68330 -0.00065 -0.00002 -0.00015 -0.00017 2.68312 R38 2.06588 0.00008 0.00000 -0.00020 -0.00020 2.06568 R39 2.70470 0.00258 -0.00002 -0.00067 -0.00069 2.70400 R40 1.85504 -0.00046 0.00003 0.00007 0.00011 1.85515 R41 1.83463 -0.00008 0.00008 0.00005 0.00014 1.83477 R42 2.55188 -0.00091 0.00019 0.00026 0.00045 2.55233 R43 2.28081 0.00055 -0.00007 -0.00007 -0.00014 2.28067 R44 2.73960 -0.00049 -0.00019 -0.00005 -0.00024 2.73936 R45 2.91773 0.00047 0.00017 0.00017 0.00034 2.91807 R46 2.08095 0.00036 0.00003 0.00022 0.00025 2.08120 R47 2.68961 0.00016 0.00014 0.00013 0.00026 2.68988 R48 2.88834 0.00048 -0.00011 0.00007 -0.00004 2.88830 R49 2.90258 -0.00003 0.00003 -0.00054 -0.00051 2.90208 R50 2.05398 0.00009 -0.00001 -0.00004 -0.00005 2.05393 R51 2.73273 0.00016 0.00030 -0.00016 0.00014 2.73287 R52 2.65327 0.00129 0.00007 -0.00025 -0.00018 2.65309 R53 2.94788 -0.00027 0.00008 -0.00004 0.00003 2.94792 R54 2.07988 0.00009 -0.00007 -0.00021 -0.00027 2.07961 R55 2.68229 0.00001 -0.00006 0.00027 0.00021 2.68250 R56 2.90624 -0.00034 0.00015 0.00022 0.00037 2.90661 R57 2.07339 0.00017 -0.00007 -0.00021 -0.00028 2.07311 R58 2.69632 0.00019 0.00037 0.00054 0.00091 2.69723 R59 2.06011 -0.00010 -0.00001 0.00008 0.00007 2.06018 R60 2.71170 0.00123 -0.00027 -0.00048 -0.00075 2.71095 R61 1.83913 0.00001 -0.00002 0.00018 0.00015 1.83928 R62 1.83377 -0.00009 0.00005 -0.00006 -0.00002 1.83375 R63 2.59778 -0.00019 -0.00017 -0.00131 -0.00148 2.59630 R64 2.27334 0.00053 0.00009 0.00037 0.00046 2.27380 R65 6.59641 -0.00041 0.00114 -0.00936 -0.00822 6.58819 R66 2.73951 -0.00012 0.00009 0.00052 0.00061 2.74013 R67 2.06778 -0.00005 0.00000 -0.00010 -0.00011 2.06767 R68 2.06029 0.00010 -0.00002 0.00001 -0.00001 2.06028 R69 2.06559 -0.00023 -0.00008 -0.00052 -0.00060 2.06499 R70 2.91048 -0.00022 0.00015 -0.00031 -0.00015 2.91033 R71 2.07672 0.00041 0.00007 -0.00015 -0.00008 2.07665 R72 2.69584 -0.00072 0.00005 0.00031 0.00036 2.69620 R73 2.89064 0.00008 0.00011 0.00011 0.00023 2.89087 R74 2.89979 -0.00004 0.00004 0.00002 0.00007 2.89985 R75 2.07012 0.00009 0.00000 -0.00006 -0.00006 2.07007 R76 2.66687 -0.00080 0.00001 0.00014 0.00015 2.66702 R77 2.67316 0.00050 -0.00012 -0.00012 -0.00024 2.67292 R78 2.90264 0.00058 -0.00003 0.00009 0.00006 2.90269 R79 2.05854 0.00024 -0.00010 0.00016 0.00006 2.05861 R80 2.69715 -0.00028 -0.00002 0.00008 0.00006 2.69722 R81 2.91154 -0.00068 0.00012 -0.00013 -0.00001 2.91153 R82 2.07422 0.00020 -0.00008 -0.00003 -0.00011 2.07410 R83 2.68966 -0.00006 0.00018 0.00020 0.00038 2.69004 R84 2.07179 -0.00007 -0.00009 0.00015 0.00006 2.07185 R85 1.83513 -0.00017 0.00002 0.00005 0.00006 1.83519 R86 1.84021 -0.00003 0.00001 0.00001 0.00002 1.84022 R87 1.84382 0.00010 -0.00010 -0.00008 -0.00018 1.84364 R88 2.51952 -0.00010 0.00000 0.00008 0.00008 2.51960 R89 2.29094 0.00032 0.00002 -0.00001 0.00000 2.29094 R90 2.72872 -0.00001 -0.00016 -0.00001 -0.00016 2.72856 R91 2.06484 -0.00002 0.00002 0.00001 0.00003 2.06487 R92 2.05842 0.00001 0.00001 0.00000 0.00001 2.05843 R93 2.06437 0.00000 0.00003 -0.00002 0.00001 2.06438 R94 2.06086 -0.00006 0.00001 0.00011 0.00011 2.06097 R95 2.06264 0.00010 -0.00003 0.00004 0.00001 2.06265 R96 2.06223 0.00005 0.00007 -0.00007 0.00000 2.06223 A1 2.18024 -0.00023 0.00039 0.00107 0.00147 2.18170 A2 2.16455 0.00067 -0.00093 -0.00154 -0.00248 2.16208 A3 1.93196 -0.00043 0.00037 0.00069 0.00105 1.93301 A4 1.93624 0.00000 0.00074 0.00017 0.00090 1.93714 A5 1.92536 -0.00015 0.00021 0.00132 0.00154 1.92690 A6 1.88256 -0.00153 -0.00076 -0.00335 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-0.00314 0.00139 -0.00174 0.26836 D162 -1.80309 -0.00017 -0.00287 0.00129 -0.00157 -1.80466 D163 0.24344 -0.00009 -0.00267 0.00213 -0.00054 0.24290 D164 2.36931 -0.00020 -0.00369 0.00169 -0.00200 2.36731 D165 0.81797 -0.00014 0.00171 0.00559 0.00729 0.82526 D166 2.95467 0.00012 0.00206 0.00573 0.00779 2.96246 D167 -1.25955 -0.00004 0.00152 0.00532 0.00684 -1.25271 D168 -1.32909 -0.00197 0.00177 0.00051 0.00228 -1.32681 D169 0.70899 -0.00004 0.00228 -0.00116 0.00112 0.71012 D170 2.81646 -0.00027 0.00138 0.00025 0.00164 2.81810 D171 2.93107 -0.00158 0.00192 0.00000 0.00192 2.93299 D172 -1.31403 0.00035 0.00243 -0.00167 0.00077 -1.31327 D173 0.79343 0.00012 0.00154 -0.00026 0.00128 0.79471 D174 0.84269 -0.00145 0.00206 -0.00080 0.00126 0.84395 D175 2.88077 0.00048 0.00257 -0.00246 0.00011 2.88088 D176 -1.29495 0.00026 0.00168 -0.00105 0.00062 -1.29433 D177 -1.36794 0.00046 -0.00481 -0.01535 -0.02016 -1.38809 D178 2.77042 -0.00009 -0.00528 -0.01505 -0.02034 2.75008 D179 0.71092 0.00000 -0.00571 -0.01604 -0.02175 0.68916 D180 -3.01275 -0.00137 -0.00024 -0.00685 -0.00709 -3.01984 D181 -0.95438 -0.00144 -0.00041 -0.00693 -0.00734 -0.96172 D182 1.21809 -0.00096 -0.00075 -0.00730 -0.00805 1.21004 D183 1.20325 -0.00034 -0.00337 -0.02537 -0.02871 1.17454 D184 -1.95596 -0.00013 -0.00712 -0.02547 -0.03255 -1.98850 D185 2.43124 -0.00065 -0.00249 -0.01204 -0.01461 2.41663 D186 1.11322 0.00031 0.00084 0.00109 0.00192 1.11514 D187 -3.11288 0.00036 0.00051 0.00009 0.00060 -3.11228 D188 -1.02542 0.00013 0.00072 0.00066 0.00138 -1.02404 D189 -3.02555 0.00010 -0.00104 -0.00058 -0.00161 -3.02716 D190 1.10430 0.00015 -0.00089 0.00079 -0.00010 1.10420 D191 -0.96629 -0.00018 -0.00071 -0.00005 -0.00076 -0.96704 D192 1.14901 -0.00010 -0.00041 -0.00142 -0.00183 1.14718 D193 -1.00433 -0.00005 -0.00026 -0.00005 -0.00031 -1.00464 D194 -3.07492 -0.00038 -0.00008 -0.00089 -0.00097 -3.07588 D195 -1.01102 0.00007 -0.00045 0.00058 0.00013 -1.01088 D196 3.11883 0.00012 -0.00030 0.00195 0.00165 3.12048 D197 1.04825 -0.00021 -0.00012 0.00111 0.00099 1.04924 D198 1.00023 -0.00005 0.00024 0.00066 0.00090 1.00113 D199 -1.08567 -0.00016 0.00037 -0.00025 0.00011 -1.08556 D200 -3.12813 -0.00009 0.00077 -0.00064 0.00013 -3.12800 D201 2.35922 0.00012 0.00320 0.00740 0.01060 2.36982 D202 -0.81968 0.00028 0.00145 0.01117 0.01262 -0.80707 D203 -1.89257 -0.00004 0.00386 0.00851 0.01237 -1.88020 D204 1.21171 0.00013 0.00211 0.01228 0.01439 1.22610 D205 0.18984 -0.00011 0.00303 0.00884 0.01187 0.20171 D206 -2.98906 0.00005 0.00128 0.01261 0.01389 -2.97517 D207 2.98532 -0.00003 0.00004 -0.00029 -0.00024 2.98508 D208 0.92532 -0.00005 0.00017 -0.00011 0.00006 0.92537 D209 -1.11313 0.00011 0.00013 0.00000 0.00014 -1.11300 D210 0.95994 -0.00002 -0.00017 0.00008 -0.00009 0.95985 D211 -1.10007 -0.00004 -0.00005 0.00026 0.00021 -1.09986 D212 -3.13852 0.00012 -0.00008 0.00037 0.00029 -3.13823 D213 -1.19751 0.00001 0.00027 -0.00032 -0.00005 -1.19756 D214 3.02567 -0.00001 0.00039 -0.00014 0.00025 3.02592 D215 0.98722 0.00016 0.00036 -0.00003 0.00033 0.98755 D216 -0.96269 0.00017 0.00004 -0.00073 -0.00069 -0.96339 D217 -3.05668 0.00008 -0.00021 -0.00050 -0.00071 -3.05739 D218 1.11537 0.00016 -0.00038 -0.00045 -0.00083 1.11454 D219 -2.96493 -0.00009 -0.00014 -0.00011 -0.00025 -2.96518 D220 -0.86315 0.00007 0.00004 -0.00004 0.00000 -0.86315 D221 1.18398 -0.00001 0.00013 -0.00008 0.00005 1.18403 D222 -1.02187 0.00004 0.00001 0.00087 0.00087 -1.02100 D223 0.99689 -0.00011 0.00002 0.00165 0.00168 0.99857 D224 3.10855 0.00005 0.00006 0.00217 0.00224 3.11078 D225 1.03675 0.00012 0.00009 0.00079 0.00088 1.03762 D226 3.05551 -0.00003 0.00011 0.00157 0.00168 3.05719 D227 -1.11602 0.00013 0.00015 0.00209 0.00224 -1.11378 D228 3.08125 0.00034 -0.00002 0.00049 0.00047 3.08172 D229 -1.18317 0.00020 0.00000 0.00128 0.00128 -1.18189 D230 0.92848 0.00035 0.00004 0.00180 0.00184 0.93032 D231 -0.80072 0.00002 -0.00065 -0.00151 -0.00216 -0.80288 D232 1.35273 0.00005 -0.00059 -0.00090 -0.00149 1.35124 D233 -2.86204 0.00019 -0.00079 -0.00134 -0.00213 -2.86417 D234 -1.01738 -0.00013 0.00008 -0.00020 -0.00012 -1.01750 D235 1.03074 -0.00027 0.00015 -0.00078 -0.00062 1.03012 D236 3.09388 -0.00036 0.00030 0.00009 0.00039 3.09428 D237 -3.06469 0.00011 0.00011 -0.00096 -0.00085 -3.06554 D238 -1.01657 -0.00003 0.00018 -0.00154 -0.00135 -1.01792 D239 1.04657 -0.00013 0.00033 -0.00067 -0.00034 1.04624 D240 1.13751 0.00020 -0.00017 -0.00152 -0.00169 1.13582 D241 -3.09756 0.00006 -0.00010 -0.00210 -0.00220 -3.09975 D242 -1.03441 -0.00003 0.00005 -0.00123 -0.00118 -1.03559 D243 -1.63630 0.00017 -0.00084 0.00075 -0.00008 -1.63639 D244 2.51929 0.00028 -0.00077 0.00183 0.00105 2.52034 D245 0.47030 0.00031 -0.00095 0.00126 0.00031 0.47061 D246 3.08997 0.00011 -0.00073 0.00321 0.00248 3.09245 D247 -0.01240 -0.00007 0.00109 -0.00077 0.00032 -0.01208 D248 1.06144 0.00004 0.00048 0.00038 0.00086 1.06230 D249 -3.13326 0.00000 0.00031 0.00046 0.00077 -3.13249 D250 -1.04453 -0.00003 0.00036 0.00049 0.00085 -1.04368 Item Value Threshold Converged? Maximum Force 0.004569 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.067734 0.001800 NO RMS Displacement 0.013300 0.001200 NO Predicted change in Energy=-1.007242D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:50:11 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.358315 -0.017676 2.201968 2 6 0 -4.397712 -0.433139 0.074703 3 6 0 -5.672860 0.172466 0.669634 4 6 0 -5.828902 -0.246547 2.137787 5 6 0 -4.522022 -0.117806 2.863201 6 1 0 -6.517301 -0.233554 0.090537 7 1 0 -6.564753 0.428475 2.596251 8 1 0 -4.537698 -0.107061 3.945315 9 1 0 -4.441677 -1.523754 0.083867 10 8 0 -3.227646 -0.017031 0.846478 11 8 0 -4.228284 0.105181 -1.189956 12 8 0 -5.632018 1.581856 0.622114 13 1 0 -5.426837 1.825713 -0.297376 14 8 0 -6.234760 -1.611958 2.248441 15 1 0 -7.182946 -1.663399 2.042122 16 6 0 -2.044122 0.272340 2.862476 17 8 0 -1.741805 -0.232440 4.057658 18 8 0 -1.228420 1.008306 2.319216 19 6 0 -2.370815 -1.401871 4.636680 20 1 0 -3.111754 -1.090745 5.375979 21 1 0 -2.838535 -2.023521 3.872496 22 1 0 -1.565367 -1.943072 5.133814 23 6 0 -2.488929 0.122725 -2.847590 24 6 0 -1.269656 -1.289964 -1.241544 25 6 0 -2.149981 -2.490360 -1.713514 26 6 0 -3.503773 -2.072634 -2.346792 27 6 0 -3.779927 -0.565472 -2.378389 28 1 0 -2.199431 -0.303762 -3.817216 29 1 0 -2.374264 -3.049585 -0.792315 30 1 0 -3.400667 -2.341117 -3.407604 31 1 0 -4.557853 -0.379983 -3.123586 32 1 0 -1.505274 -1.117887 -0.189981 33 8 0 -1.444114 -0.039817 -1.902269 34 8 0 0.100907 -1.590379 -1.218838 35 8 0 -1.511244 -3.328084 -2.651929 36 1 0 -0.698477 -3.698680 -2.244731 37 8 0 -4.624364 -2.735220 -1.780030 38 1 0 -4.571470 -3.674746 -2.019132 39 6 0 -2.754466 1.601582 -3.115478 40 8 0 -2.083599 2.450332 -2.306916 41 8 0 -3.520735 1.949899 -3.980384 42 6 0 1.745580 -0.406864 -2.577642 43 6 0 2.681792 -1.109502 -0.446262 44 6 0 3.039130 -2.371963 -1.244331 45 6 0 1.881434 -2.822089 -2.188064 46 6 0 0.881084 -1.676025 -2.415272 47 1 0 2.571720 -0.663561 -3.259193 48 1 0 3.230742 -3.174506 -0.516137 49 1 0 2.351270 -3.064125 -3.149401 50 1 0 0.264817 -1.848214 -3.297943 51 1 0 1.875804 -1.323873 0.250705 52 8 0 2.266539 -0.025687 -1.309006 53 8 0 3.821272 -0.644842 0.229581 54 8 0 4.173334 -2.137106 -2.064978 55 1 0 4.837839 -1.701990 -1.502454 56 8 0 1.146524 -3.938933 -1.688274 57 1 0 1.651241 -4.747463 -1.870414 58 6 0 1.011345 0.761672 -3.234530 59 8 0 1.202081 2.002187 -2.675644 60 8 0 0.283108 0.607117 -4.179824 61 6 0 2.535717 2.558094 -2.797781 62 1 0 2.765984 2.724650 -3.854396 63 1 0 2.506122 3.515956 -2.277900 64 1 0 3.278433 1.900825 -2.339018 65 6 0 5.056056 0.340525 2.002228 66 6 0 4.299381 2.558856 1.496205 67 6 0 2.904983 2.034174 1.128555 68 6 0 2.616833 0.756879 1.931615 69 6 0 3.704384 -0.287211 1.613934 70 1 0 5.043608 0.518284 3.086597 71 1 0 2.900770 1.783750 0.068370 72 1 0 2.704614 0.980866 3.002494 73 1 0 3.540304 -1.188447 2.216341 74 1 0 4.601109 3.374515 0.830150 75 8 0 5.286634 1.567390 1.311358 76 8 0 4.197555 3.009786 2.832975 77 1 0 5.006192 3.496777 3.061138 78 8 0 1.896435 3.028330 1.306556 79 1 0 2.055061 3.442645 2.173433 80 8 0 1.315360 0.249598 1.657365 81 1 0 0.672639 0.586600 2.309403 82 6 0 6.194666 -0.648209 1.744914 83 8 0 7.254967 -0.096587 1.153974 84 8 0 6.110954 -1.804924 2.098049 85 6 0 8.377591 -0.981499 0.950353 86 1 0 8.091402 -1.817298 0.307319 87 1 0 9.143131 -0.370811 0.473353 88 1 0 8.731326 -1.371115 1.907672 89 6 0 -2.285907 3.852395 -2.614556 90 1 0 -1.741933 4.404428 -1.847220 91 1 0 -1.885968 4.074462 -3.605576 92 1 0 -3.348672 4.098409 -2.584293 93 19 0 -0.280626 1.754009 -0.152240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0795850 0.0380833 0.0347018 Leave Link 202 at Thu Oct 23 12:50:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9447.9290473041 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:50:11 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 791 791 795 801 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:50:14 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:50:14 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.001032 0.001349 0.000557 Rot= 1.000000 -0.000202 -0.000140 -0.000107 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84362092010 Leave Link 401 at Thu Oct 23 12:50:34 2014, MaxMem= 1048576000 cpu: 161.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07063095205 DIIS: error= 4.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07063095205 IErMin= 1 ErrMin= 4.43D-04 ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=7.21D-03 OVMax= 6.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.06D-05 CP: 1.00D+00 E= -3496.07227700883 Delta-E= -0.001646056777 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07227700883 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 8.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.105D+01 Coeff: -0.520D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.43D-04 DE=-1.65D-03 OVMax= 2.21D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 1.06D+00 E= -3496.07227305839 Delta-E= 0.000003950441 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07227700883 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.633D+00 0.414D+00 Coeff: -0.476D-01 0.633D+00 0.414D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=9.17D-04 DE= 3.95D-06 OVMax= 2.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.96D-06 CP: 1.00D+00 1.08D+00 4.20D-01 E= -3496.07230403953 Delta-E= -0.000030981144 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07230403953 IErMin= 4 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.222D+00 0.253D+00 0.544D+00 Coeff: -0.190D-01 0.222D+00 0.253D+00 0.544D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=3.36D-04 DE=-3.10D-05 OVMax= 6.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 4.84D-01 6.05D-01 E= -3496.07230679164 Delta-E= -0.000002752104 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07230679164 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.709D-01 0.117D+00 0.346D+00 0.473D+00 Coeff: -0.660D-02 0.709D-01 0.117D+00 0.346D+00 0.473D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=7.06D-05 DE=-2.75D-06 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.69D-07 CP: 1.00D+00 1.08D+00 4.96D-01 7.00D-01 6.38D-01 E= -3496.07230723527 Delta-E= -0.000000443633 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07230723527 IErMin= 6 ErrMin= 3.10D-06 ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.303D-02 0.253D-01 0.100D+00 0.228D+00 0.644D+00 Coeff: -0.635D-03 0.303D-02 0.253D-01 0.100D+00 0.228D+00 0.644D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.41D-05 DE=-4.44D-07 OVMax= 3.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.08D+00 5.02D-01 7.14D-01 6.72D-01 CP: 7.07D-01 E= -3496.07230725518 Delta-E= -0.000000019914 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07230725518 IErMin= 7 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03-0.814D-02-0.440D-03 0.125D-01 0.676D-01 0.356D+00 Coeff-Com: 0.572D+00 Coeff: 0.480D-03-0.814D-02-0.440D-03 0.125D-01 0.676D-01 0.356D+00 Coeff: 0.572D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=1.09D-05 DE=-1.99D-08 OVMax= 1.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.15D-01 6.90D-01 CP: 7.69D-01 6.58D-01 E= -3496.07230725866 Delta-E= -0.000000003480 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07230725866 IErMin= 8 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-10 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.550D-02-0.269D-02-0.207D-02 0.194D-01 0.160D+00 Coeff-Com: 0.363D+00 0.467D+00 Coeff: 0.365D-03-0.550D-02-0.269D-02-0.207D-02 0.194D-01 0.160D+00 Coeff: 0.363D+00 0.467D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=3.82D-06 DE=-3.48D-09 OVMax= 7.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.16D-01 6.92D-01 CP: 7.87D-01 6.99D-01 5.99D-01 E= -3496.07230725980 Delta-E= -0.000000001141 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07230725980 IErMin= 9 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 8.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.151D-02-0.118D-02-0.289D-02-0.629D-03 0.282D-01 Coeff-Com: 0.101D+00 0.256D+00 0.620D+00 Coeff: 0.110D-03-0.151D-02-0.118D-02-0.289D-02-0.629D-03 0.282D-01 Coeff: 0.101D+00 0.256D+00 0.620D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.11D-06 DE=-1.14D-09 OVMax= 1.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.91D-09 CP: 1.00D+00 1.08D+00 5.02D-01 7.16D-01 6.92D-01 CP: 7.90D-01 7.17D-01 6.71D-01 7.75D-01 E= -3496.07230725961 Delta-E= 0.000000000195 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.07230725980 IErMin=10 ErrMin= 5.64D-08 ErrMax= 5.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 7.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.927D-04-0.259D-03-0.126D-02-0.278D-02-0.497D-02 Coeff-Com: 0.851D-02 0.787D-01 0.326D+00 0.596D+00 Coeff: 0.123D-04-0.927D-04-0.259D-03-0.126D-02-0.278D-02-0.497D-02 Coeff: 0.851D-02 0.787D-01 0.326D+00 0.596D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=2.68D-07 DE= 1.95D-10 OVMax= 4.30D-07 SCF Done: E(RB3LYP) = -3496.07230726 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0075 KE= 3.470033668477D+03 PE=-2.706772259599D+04 EE= 1.065368757295D+04 Leave Link 502 at Thu Oct 23 12:55:45 2014, MaxMem= 1048576000 cpu: 2473.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:55:45 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:55:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:57:22 2014, MaxMem= 1048576000 cpu: 770.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.18301720D-01 1.11422065D-01 1.37580991D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257245 0.001175731 0.002821667 2 6 0.002671074 -0.000563284 0.001823092 3 6 0.000164841 -0.001417439 -0.000725119 4 6 -0.000304755 0.000456873 -0.000176196 5 6 -0.000228179 -0.000357659 -0.000526127 6 1 -0.000146928 0.000231033 0.000021495 7 1 -0.000058475 -0.000090396 0.000110454 8 1 -0.000043696 0.000103642 -0.000084790 9 1 -0.000193160 -0.000239119 -0.000498594 10 8 -0.000800373 -0.001161657 -0.001275523 11 8 -0.002746380 0.003500940 -0.002185998 12 8 -0.000028760 0.000972613 -0.000692998 13 1 -0.000081606 -0.000515759 0.001135820 14 8 0.000121255 0.000144187 -0.000162943 15 1 0.000204352 0.000026362 0.000143901 16 6 -0.001046540 -0.000668701 -0.001157711 17 8 -0.000430753 -0.001222110 0.000012536 18 8 0.000518286 0.000544998 0.000000358 19 6 0.000726143 0.000974883 0.000101152 20 1 0.000165755 0.000125127 0.000107312 21 1 -0.000051997 -0.000021140 0.000065241 22 1 0.000037243 -0.000221161 0.000023569 23 6 -0.000417711 -0.000807924 -0.000188602 24 6 0.002824717 -0.003416629 0.000519950 25 6 -0.001004819 0.002446425 0.001832028 26 6 -0.001053567 -0.000652690 -0.000035071 27 6 0.001582316 -0.001250559 0.000680927 28 1 0.000566893 0.000179886 0.000035212 29 1 0.000164881 -0.000128192 -0.000147267 30 1 -0.000048248 -0.000124338 -0.000203285 31 1 -0.000198245 -0.000126438 -0.000010018 32 1 -0.000180954 0.000192062 0.000274528 33 8 -0.000415125 0.001140180 -0.000588211 34 8 -0.002747804 0.000033978 0.001685058 35 8 0.001147723 -0.000938180 -0.001150765 36 1 -0.000510750 0.000011041 -0.000037064 37 8 0.000354428 0.000242874 -0.000142231 38 1 0.000082945 0.000119842 0.000035207 39 6 0.000638897 0.000376695 0.001162270 40 8 -0.000369244 0.000237776 -0.000571582 41 8 -0.000300818 0.000574381 -0.000376850 42 6 0.000181301 -0.000325532 0.001356940 43 6 -0.000889640 -0.000253638 -0.000053798 44 6 0.000131824 -0.000380808 -0.000064750 45 6 -0.000262457 0.000529772 0.000176369 46 6 0.001910912 0.000665197 -0.002428868 47 1 0.000210685 -0.000034284 -0.000283504 48 1 0.000077477 -0.000101893 0.000057067 49 1 -0.000120173 -0.000052755 -0.000275511 50 1 -0.000151243 -0.000115845 0.000271734 51 1 0.000013521 0.000141610 0.000149055 52 8 -0.000380546 -0.000273787 -0.000187972 53 8 0.001159881 0.000468633 -0.001635062 54 8 0.000092451 -0.000136166 -0.000012580 55 1 -0.000160554 0.000028538 -0.000012147 56 8 -0.000114726 -0.000254604 -0.000295256 57 1 0.000134608 0.000161239 0.000275074 58 6 -0.000580740 0.000683706 0.001723405 59 8 0.000241661 0.000416605 -0.002023691 60 8 -0.000161473 -0.000406131 -0.000438680 61 6 -0.000216657 -0.000472497 0.000486968 62 1 -0.000094681 0.000157666 0.000040148 63 1 0.000202039 -0.000048491 0.000289627 64 1 -0.000006850 0.000217565 -0.000032139 65 6 -0.000260369 0.000395944 -0.001285701 66 6 0.000201176 -0.000588156 -0.000831523 67 6 0.000116024 0.000146847 0.000390052 68 6 0.000149087 -0.000080234 -0.000741028 69 6 -0.000482398 0.000671897 0.002236069 70 1 -0.000028963 0.000034010 0.000459639 71 1 -0.000046190 0.000030867 -0.000270637 72 1 -0.000056951 -0.000047214 0.000250895 73 1 0.000153007 -0.000075128 -0.000224009 74 1 0.000083188 0.000083261 -0.000043341 75 8 -0.000246530 -0.000011900 0.000761636 76 8 0.000178719 0.000253842 0.000579089 77 1 -0.000147468 -0.000113673 -0.000074556 78 8 0.000250671 0.000061721 0.000091452 79 1 0.000237335 0.000016026 -0.000100204 80 8 0.000000340 -0.000554776 0.000390474 81 1 -0.000185395 0.000221458 -0.000041989 82 6 -0.000022726 0.000269506 -0.000011958 83 8 -0.000015256 -0.000102872 0.000092085 84 8 0.000019872 -0.000307117 -0.000081434 85 6 0.000110749 -0.000166636 0.000030060 86 1 -0.000020581 0.000048574 -0.000009406 87 1 -0.000061372 0.000084374 -0.000003344 88 1 -0.000002786 0.000029200 0.000006329 89 6 -0.000183763 -0.000399392 0.000094681 90 1 0.000151327 -0.000143812 -0.000128635 91 1 -0.000031969 0.000124226 -0.000101327 92 1 -0.000066566 -0.000063783 -0.000036059 93 19 0.000171061 -0.000319315 -0.000134570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500940 RMS 0.000755597 Leave Link 716 at Thu Oct 23 12:57:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004757001 RMS 0.000458019 Search for a local minimum. Step number 68 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45802D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 DE= -1.28D-04 DEPred=-1.01D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.3675D+00 4.3276D-01 Trust test= 1.27D+00 RLast= 1.44D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 ITU= 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 ITU= -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00061 0.00144 0.00297 0.00313 0.00355 Eigenvalues --- 0.00380 0.00405 0.00419 0.00487 0.00569 Eigenvalues --- 0.00595 0.00733 0.00920 0.01029 0.01120 Eigenvalues --- 0.01153 0.01309 0.01376 0.01487 0.01501 Eigenvalues --- 0.01512 0.01534 0.01552 0.01559 0.01589 Eigenvalues --- 0.01639 0.01677 0.01710 0.01729 0.01818 Eigenvalues --- 0.01940 0.02016 0.02096 0.02191 0.02233 Eigenvalues --- 0.02378 0.02495 0.02793 0.02933 0.02998 Eigenvalues --- 0.03181 0.03544 0.03563 0.03589 0.03756 Eigenvalues --- 0.03782 0.03910 0.04064 0.04167 0.04349 Eigenvalues --- 0.04421 0.04496 0.04539 0.04579 0.04781 Eigenvalues --- 0.04817 0.04923 0.04952 0.04995 0.05088 Eigenvalues --- 0.05110 0.05272 0.05336 0.05373 0.05481 Eigenvalues --- 0.05619 0.05716 0.05748 0.05853 0.05935 Eigenvalues --- 0.05996 0.06146 0.06211 0.06275 0.06407 Eigenvalues --- 0.06496 0.06564 0.06622 0.06732 0.06778 Eigenvalues --- 0.06880 0.07082 0.07174 0.07281 0.07400 Eigenvalues --- 0.07508 0.07555 0.07701 0.07773 0.07927 Eigenvalues --- 0.08176 0.08300 0.08558 0.08973 0.09127 Eigenvalues --- 0.09369 0.09500 0.10034 0.10186 0.10257 Eigenvalues --- 0.10322 0.10343 0.10383 0.10424 0.10772 Eigenvalues --- 0.10780 0.10832 0.10904 0.11543 0.12048 Eigenvalues --- 0.12368 0.12673 0.13542 0.14302 0.15005 Eigenvalues --- 0.15063 0.15424 0.15503 0.15658 0.15838 Eigenvalues --- 0.15886 0.15917 0.15946 0.15969 0.15990 Eigenvalues --- 0.16001 0.16005 0.16011 0.16020 0.16027 Eigenvalues --- 0.16032 0.16075 0.16095 0.16113 0.16137 Eigenvalues --- 0.16229 0.16332 0.16538 0.16702 0.16908 Eigenvalues --- 0.17310 0.17703 0.18102 0.18555 0.18942 Eigenvalues --- 0.19186 0.19477 0.19777 0.19827 0.20059 Eigenvalues --- 0.20663 0.21100 0.21343 0.21889 0.22690 Eigenvalues --- 0.23311 0.23421 0.23872 0.24088 0.24282 Eigenvalues --- 0.24580 0.24664 0.24798 0.24969 0.25017 Eigenvalues --- 0.25062 0.25202 0.25424 0.25777 0.25941 Eigenvalues --- 0.26140 0.26250 0.26445 0.26631 0.26694 Eigenvalues --- 0.26825 0.27140 0.27549 0.28060 0.28481 Eigenvalues --- 0.28667 0.29376 0.29467 0.29725 0.30841 Eigenvalues --- 0.31079 0.31265 0.31406 0.31491 0.31500 Eigenvalues --- 0.31599 0.31612 0.31644 0.31666 0.31720 Eigenvalues --- 0.31736 0.31795 0.31925 0.31959 0.32006 Eigenvalues --- 0.32053 0.32094 0.32140 0.32406 0.32926 Eigenvalues --- 0.33344 0.33482 0.33588 0.33950 0.34055 Eigenvalues --- 0.34117 0.34167 0.34197 0.34222 0.34239 Eigenvalues --- 0.34372 0.34386 0.34461 0.35315 0.36736 Eigenvalues --- 0.38409 0.38582 0.38942 0.39677 0.40136 Eigenvalues --- 0.40691 0.41163 0.41412 0.41912 0.42420 Eigenvalues --- 0.42747 0.43185 0.43260 0.43502 0.43781 Eigenvalues --- 0.44060 0.44273 0.44434 0.44627 0.45185 Eigenvalues --- 0.45601 0.45677 0.45765 0.46021 0.46314 Eigenvalues --- 0.47142 0.48029 0.49251 0.51043 0.51808 Eigenvalues --- 0.52249 0.52947 0.54576 0.55558 0.56375 Eigenvalues --- 0.56933 0.57647 0.57776 0.57829 0.57941 Eigenvalues --- 0.58019 0.58228 0.59057 0.70128 0.82432 Eigenvalues --- 0.91456 0.97437 0.98501 0.99362 1.01853 Eigenvalues --- 1.67351 2.01172 4.69427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.39906580D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.15D-04 SmlDif= 1.00D-05 RMS Error= 0.1021156276D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.33058 0.45954 -4.54025 0.83896 1.91117 Iteration 1 RMS(Cart)= 0.04444333 RMS(Int)= 0.00096866 Iteration 2 RMS(Cart)= 0.00191392 RMS(Int)= 0.00036165 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00036164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036164 ITry= 1 IFail=0 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53637 -0.00003 -0.00104 -0.00017 -0.00122 2.53515 R2 2.57338 0.00102 0.00354 -0.00074 0.00285 2.57623 R3 2.83300 -0.00054 -0.00172 0.00019 -0.00153 2.83147 R4 2.89486 -0.00016 0.00126 0.00009 0.00133 2.89620 R5 2.06271 0.00024 -0.00010 0.00016 0.00006 2.06277 R6 2.76303 -0.00125 -0.00379 0.00026 -0.00346 2.75957 R7 2.61702 0.00147 0.00469 0.00007 0.00476 2.62178 R8 2.90022 0.00012 -0.00192 0.00032 -0.00163 2.89858 R9 2.08152 0.00002 -0.00010 0.00002 -0.00008 2.08144 R10 2.66599 0.00044 0.00141 -0.00054 0.00087 2.66686 R11 2.83505 0.00037 0.00014 0.00033 0.00042 2.83547 R12 2.07640 0.00003 -0.00051 -0.00001 -0.00052 2.07588 R13 2.69994 -0.00026 0.00122 0.00027 0.00148 2.70142 R14 2.04522 -0.00008 0.00033 0.00005 0.00038 2.04560 R15 2.71435 0.00031 0.00052 -0.00132 -0.00080 2.71356 R16 1.83899 -0.00122 -0.00158 0.00048 -0.00109 1.83790 R17 1.83631 -0.00023 0.00013 0.00007 0.00020 1.83651 R18 2.51742 0.00052 0.00078 -0.00097 -0.00019 2.51724 R19 2.31609 0.00067 0.00015 0.00036 0.00051 2.31660 R20 2.73749 -0.00095 -0.00361 -0.00021 -0.00382 2.73367 R21 2.06348 0.00000 0.00043 -0.00011 0.00031 2.06380 R22 2.06074 -0.00001 0.00012 0.00004 0.00017 2.06091 R23 2.06040 0.00015 0.00037 -0.00005 0.00032 2.06072 R24 2.90332 0.00006 -0.00099 -0.00152 -0.00321 2.90012 R25 2.07515 0.00005 -0.00003 -0.00003 -0.00006 2.07510 R26 2.68028 0.00059 -0.00031 0.00063 0.00042 2.68070 R27 2.88410 0.00071 0.00171 -0.00017 0.00154 2.88564 R28 2.95105 -0.00058 -0.00223 0.00215 0.00045 2.95150 R29 2.06224 0.00033 0.00018 0.00020 0.00038 2.06261 R30 2.69235 0.00192 0.00663 -0.00050 0.00683 2.69918 R31 2.65182 -0.00153 -0.00630 0.00099 -0.00531 2.64651 R32 2.93260 0.00030 0.00119 -0.00067 0.00048 2.93308 R33 2.08011 -0.00009 -0.00077 0.00019 -0.00058 2.07952 R34 2.66605 0.00163 0.00532 -0.00049 0.00483 2.67088 R35 2.89615 0.00000 0.00139 -0.00072 0.00012 2.89627 R36 2.07701 0.00022 0.00043 0.00001 0.00044 2.07745 R37 2.68312 -0.00056 -0.00089 -0.00028 -0.00117 2.68195 R38 2.06568 0.00013 -0.00001 -0.00024 -0.00024 2.06544 R39 2.70400 0.00192 0.00546 0.00072 0.00618 2.71018 R40 1.85515 -0.00044 -0.00079 0.00001 -0.00078 1.85437 R41 1.83477 -0.00012 0.00004 0.00008 0.00012 1.83489 R42 2.55233 -0.00084 -0.00067 -0.00021 -0.00088 2.55145 R43 2.28067 0.00063 0.00065 -0.00002 0.00063 2.28130 R44 2.73936 -0.00041 -0.00139 -0.00010 -0.00150 2.73786 R45 2.91807 -0.00023 -0.00199 0.00167 -0.00035 2.91773 R46 2.08120 0.00034 0.00135 -0.00023 0.00113 2.08233 R47 2.68988 -0.00014 -0.00159 0.00061 -0.00098 2.68890 R48 2.88830 0.00043 0.00260 -0.00049 0.00212 2.89042 R49 2.90208 0.00036 0.00110 0.00050 0.00163 2.90371 R50 2.05393 0.00006 -0.00001 -0.00009 -0.00010 2.05383 R51 2.73287 -0.00005 0.00070 0.00013 0.00087 2.73374 R52 2.65309 0.00110 0.00204 -0.00073 0.00131 2.65440 R53 2.94792 -0.00012 -0.00017 0.00035 0.00018 2.94810 R54 2.07961 0.00012 -0.00004 -0.00022 -0.00026 2.07935 R55 2.68250 -0.00006 0.00015 -0.00022 -0.00006 2.68244 R56 2.90661 -0.00043 -0.00340 0.00144 -0.00200 2.90461 R57 2.07311 0.00020 0.00001 -0.00007 -0.00006 2.07305 R58 2.69723 0.00005 0.00211 0.00014 0.00225 2.69948 R59 2.06018 -0.00012 -0.00065 -0.00013 -0.00079 2.05940 R60 2.71095 0.00159 0.00398 -0.00067 0.00331 2.71426 R61 1.83928 -0.00010 0.00044 -0.00017 0.00026 1.83955 R62 1.83375 -0.00012 0.00005 -0.00010 -0.00005 1.83370 R63 2.59630 -0.00024 -0.00272 -0.00248 -0.00519 2.59111 R64 2.27380 0.00049 0.00053 0.00052 0.00105 2.27485 R65 6.58819 -0.00027 -0.02988 -0.01674 -0.04662 6.54157 R66 2.74013 -0.00023 0.00016 0.00043 0.00060 2.74072 R67 2.06767 -0.00004 -0.00039 0.00006 -0.00033 2.06734 R68 2.06028 0.00009 0.00038 0.00000 0.00038 2.06066 R69 2.06499 -0.00015 -0.00131 -0.00061 -0.00192 2.06307 R70 2.91033 -0.00030 -0.00187 -0.00017 -0.00203 2.90829 R71 2.07665 0.00046 0.00181 -0.00034 0.00147 2.07812 R72 2.69620 -0.00075 -0.00123 0.00038 -0.00085 2.69535 R73 2.89087 0.00010 0.00072 0.00067 0.00139 2.89226 R74 2.89985 -0.00006 -0.00007 0.00031 0.00024 2.90009 R75 2.07007 0.00011 0.00001 0.00005 0.00006 2.07013 R76 2.66702 -0.00077 -0.00131 0.00050 -0.00081 2.66621 R77 2.67292 0.00052 0.00125 -0.00035 0.00090 2.67382 R78 2.90269 0.00049 0.00032 0.00001 0.00032 2.90301 R79 2.05861 0.00026 0.00030 -0.00004 0.00026 2.05886 R80 2.69722 -0.00029 0.00003 -0.00045 -0.00043 2.69679 R81 2.91153 -0.00025 -0.00226 -0.00030 -0.00256 2.90898 R82 2.07410 0.00023 0.00053 -0.00005 0.00048 2.07458 R83 2.69004 0.00022 0.00090 -0.00034 0.00057 2.69061 R84 2.07185 -0.00008 -0.00061 0.00003 -0.00059 2.07127 R85 1.83519 -0.00020 -0.00010 0.00003 -0.00007 1.83512 R86 1.84022 -0.00004 0.00017 -0.00011 0.00007 1.84029 R87 1.84364 0.00017 0.00019 0.00021 0.00040 1.84404 R88 2.51960 -0.00009 -0.00014 0.00017 0.00003 2.51964 R89 2.29094 0.00027 0.00021 -0.00007 0.00014 2.29108 R90 2.72856 0.00002 -0.00028 0.00009 -0.00019 2.72836 R91 2.06487 -0.00002 -0.00004 0.00001 -0.00003 2.06484 R92 2.05843 0.00000 0.00007 -0.00007 0.00000 2.05843 R93 2.06438 -0.00001 -0.00001 0.00000 -0.00001 2.06437 R94 2.06097 -0.00009 -0.00001 -0.00013 -0.00013 2.06084 R95 2.06265 0.00010 0.00024 -0.00017 0.00007 2.06272 R96 2.06223 0.00005 0.00010 0.00027 0.00037 2.06260 A1 2.18170 -0.00064 0.00060 0.00049 0.00143 2.18314 A2 2.16208 0.00241 0.00331 0.00015 0.00327 2.16535 A3 1.93301 -0.00174 -0.00327 -0.00055 -0.00398 1.92903 A4 1.93714 -0.00004 0.00099 0.00039 0.00140 1.93854 A5 1.92690 -0.00006 0.00697 -0.00050 0.00684 1.93374 A6 1.87845 0.00016 -0.00566 -0.00066 -0.00662 1.87183 A7 1.88825 0.00007 -0.00107 -0.00113 -0.00224 1.88601 A8 1.98338 -0.00027 -0.00474 -0.00122 -0.00593 1.97746 A9 1.84782 0.00013 0.00396 0.00324 0.00718 1.85500 A10 1.92646 0.00012 0.00253 -0.00059 0.00231 1.92877 A11 1.86319 -0.00003 -0.00027 -0.00010 -0.00049 1.86270 A12 1.93667 0.00021 0.00113 -0.00122 -0.00018 1.93649 A13 1.90112 0.00021 0.00217 0.00082 0.00295 1.90407 A14 1.88380 -0.00049 -0.00301 0.00107 -0.00210 1.88170 A15 1.95275 0.00000 -0.00241 0.00002 -0.00232 1.95043 A16 1.92896 0.00017 -0.00251 0.00022 -0.00222 1.92674 A17 1.87498 0.00001 0.00278 0.00046 0.00311 1.87809 A18 1.94324 0.00002 -0.00035 0.00005 -0.00022 1.94302 A19 1.90595 -0.00006 0.00181 0.00005 0.00181 1.90775 A20 1.86713 -0.00019 -0.00118 -0.00048 -0.00167 1.86546 A21 1.94395 0.00006 -0.00058 -0.00029 -0.00085 1.94309 A22 2.12171 -0.00012 -0.00194 -0.00055 -0.00224 2.11946 A23 2.09948 0.00010 -0.00054 0.00021 -0.00044 2.09903 A24 2.06200 0.00002 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3.03228 -0.00013 -0.00776 0.00469 -0.00269 3.02959 D108 -1.21794 0.00013 -0.00423 0.00289 -0.00134 -1.21928 D109 -1.18035 0.00009 0.00201 0.00773 0.01017 -1.17018 D110 2.82918 -0.00004 0.00550 0.00844 0.01347 2.84265 D111 0.85373 0.00004 0.00311 0.00790 0.01105 0.86478 D112 1.80716 0.00016 0.01142 0.00026 0.01164 1.81879 D113 -2.49658 0.00030 0.01008 -0.00268 0.00740 -2.48918 D114 -0.36425 0.00010 0.01141 -0.00331 0.00813 -0.35611 D115 3.08674 0.00011 0.00258 -0.00628 -0.00369 3.08305 D116 -0.06839 0.00021 0.00395 -0.00100 0.00294 -0.06545 D117 3.07834 0.00018 0.02100 0.00832 0.02932 3.10766 D118 -1.12102 0.00009 0.02024 0.00846 0.02870 -1.09232 D119 0.99023 0.00010 0.02028 0.00824 0.02851 1.01874 D120 2.77957 0.00037 -0.00510 -0.00498 -0.01007 2.76950 D121 0.79224 0.00003 -0.00119 -0.00351 -0.00472 0.78752 D122 -1.32166 0.00004 -0.00846 -0.00194 -0.01038 -1.33204 D123 0.70345 0.00049 -0.00667 -0.00489 -0.01157 0.69189 D124 -1.28388 0.00014 -0.00276 -0.00342 -0.00621 -1.29009 D125 2.88541 0.00015 -0.01003 -0.00185 -0.01188 2.87353 D126 -1.46871 0.00019 -0.00344 -0.00351 -0.00694 -1.47565 D127 2.82714 -0.00016 0.00047 -0.00203 -0.00158 2.82556 D128 0.71325 -0.00015 -0.00680 -0.00046 -0.00725 0.70600 D129 0.67590 -0.00004 0.01197 0.00194 0.01395 0.68985 D130 -1.36990 -0.00019 0.01061 0.00068 0.01128 -1.35862 D131 2.87962 -0.00038 0.00688 0.00144 0.00834 2.88796 D132 2.38714 0.00036 0.03493 0.02151 0.05667 2.44381 D133 -0.73283 0.00021 0.03613 0.02960 0.06575 -0.66708 D134 1.49107 0.00002 0.01120 0.00654 0.01755 1.50862 D135 -1.84851 0.00008 0.03626 0.02372 0.06018 -1.78833 D136 1.31471 -0.00007 0.03745 0.03180 0.06926 1.38396 D137 -2.74458 -0.00026 0.01253 0.00875 0.02106 -2.72352 D138 0.22809 -0.00009 0.03961 0.02250 0.06229 0.29039 D139 -2.89188 -0.00023 0.04080 0.03058 0.07138 -2.82050 D140 -0.66798 -0.00043 0.01588 0.00752 0.02318 -0.64480 D141 1.15691 0.00026 0.01282 0.00310 0.01591 1.17282 D142 -0.92363 -0.00002 0.01360 0.00193 0.01553 -0.90811 D143 -3.04473 0.00002 0.01414 0.00314 0.01731 -3.02743 D144 -0.95064 0.00033 0.01211 0.00306 0.01512 -0.93552 D145 -3.03118 0.00005 0.01289 0.00188 0.01473 -3.01645 D146 1.13090 0.00010 0.01343 0.00310 0.01651 1.14741 D147 -2.99185 0.00026 0.01278 0.00167 0.01441 -2.97743 D148 1.21080 -0.00002 0.01356 0.00049 0.01403 1.22482 D149 -0.91030 0.00002 0.01410 0.00171 0.01580 -0.89450 D150 0.42489 -0.00022 -0.01743 -0.00134 -0.01876 0.40613 D151 -1.69872 -0.00047 -0.01999 -0.00156 -0.02158 -1.72030 D152 2.50442 -0.00127 -0.01921 -0.00027 -0.01948 2.48494 D153 -2.32344 -0.00021 0.01063 0.00616 0.01684 -2.30660 D154 -0.19849 -0.00029 0.01147 0.00577 0.01724 -0.18125 D155 1.85254 0.00011 0.00943 0.00546 0.01484 1.86737 D156 0.31323 -0.00013 -0.00146 -0.00522 -0.00667 0.30656 D157 2.36078 -0.00020 -0.00096 -0.00413 -0.00507 2.35571 D158 -1.79799 -0.00025 -0.00310 -0.00614 -0.00922 -1.80721 D159 2.37959 0.00010 -0.00173 -0.00379 -0.00553 2.37406 D160 -1.85605 0.00003 -0.00124 -0.00270 -0.00393 -1.85997 D161 0.26836 -0.00002 -0.00338 -0.00470 -0.00808 0.26028 D162 -1.80466 0.00002 -0.00223 -0.00504 -0.00728 -1.81193 D163 0.24290 -0.00005 -0.00173 -0.00395 -0.00567 0.23722 D164 2.36731 -0.00010 -0.00387 -0.00596 -0.00983 2.35748 D165 0.82526 -0.00010 0.00736 0.00392 0.01124 0.83650 D166 2.96246 -0.00001 0.00999 0.00489 0.01493 2.97739 D167 -1.25271 -0.00004 0.00846 0.00431 0.01276 -1.23994 D168 -1.32681 -0.00047 0.00514 0.00445 0.00960 -1.31721 D169 0.71012 -0.00029 -0.00190 0.00483 0.00296 0.71307 D170 2.81810 -0.00006 0.00646 0.00445 0.01091 2.82901 D171 2.93299 -0.00035 0.00517 0.00395 0.00912 2.94211 D172 -1.31327 -0.00017 -0.00187 0.00433 0.00247 -1.31080 D173 0.79471 0.00006 0.00649 0.00395 0.01042 0.80514 D174 0.84395 -0.00031 0.00507 0.00363 0.00871 0.85266 D175 2.88088 -0.00013 -0.00197 0.00401 0.00207 2.88294 D176 -1.29433 0.00010 0.00639 0.00363 0.01002 -1.28431 D177 -1.38809 0.00028 -0.00831 -0.01311 -0.02140 -1.40949 D178 2.75008 0.00011 -0.00903 -0.01319 -0.02224 2.72784 D179 0.68916 0.00016 -0.01018 -0.01475 -0.02492 0.66424 D180 -3.01984 -0.00106 -0.01437 -0.00975 -0.02413 -3.04397 D181 -0.96172 -0.00108 -0.01549 -0.00979 -0.02527 -0.98699 D182 1.21004 -0.00061 -0.01420 -0.01071 -0.02490 1.18514 D183 1.17454 -0.00029 -0.06655 -0.03317 -0.09960 1.07494 D184 -1.98850 -0.00016 -0.06766 -0.04116 -0.10858 -2.09708 D185 2.41663 -0.00080 -0.05577 -0.02239 -0.07852 2.33810 D186 1.11514 0.00032 0.04710 0.02007 0.06716 1.18230 D187 -3.11228 0.00038 0.04602 0.01833 0.06435 -3.04793 D188 -1.02404 0.00015 0.04447 0.02026 0.06473 -0.95930 D189 -3.02716 0.00026 0.00004 -0.00476 -0.00471 -3.03187 D190 1.10420 0.00000 0.00406 -0.00436 -0.00030 1.10390 D191 -0.96704 -0.00015 -0.00230 -0.00405 -0.00635 -0.97340 D192 1.14718 0.00013 -0.00083 -0.00370 -0.00454 1.14264 D193 -1.00464 -0.00013 0.00318 -0.00330 -0.00012 -1.00477 D194 -3.07588 -0.00028 -0.00318 -0.00299 -0.00618 -3.08206 D195 -1.01088 0.00018 0.00209 -0.00337 -0.00128 -1.01216 D196 3.12048 -0.00008 0.00611 -0.00297 0.00314 3.12362 D197 1.04924 -0.00023 -0.00026 -0.00267 -0.00292 1.04632 D198 1.00113 -0.00001 -0.00573 0.00112 -0.00460 0.99654 D199 -1.08556 -0.00007 -0.00722 0.00195 -0.00526 -1.09082 D200 -3.12800 -0.00009 -0.00556 0.00092 -0.00463 -3.13263 D201 2.36982 0.00022 0.06303 0.00893 0.07197 2.44179 D202 -0.80707 0.00024 0.05960 0.00989 0.06951 -0.73756 D203 -1.88020 0.00001 0.06479 0.00985 0.07463 -1.80557 D204 1.22610 0.00002 0.06135 0.01081 0.07217 1.29827 D205 0.20171 -0.00003 0.06251 0.01014 0.07263 0.27434 D206 -2.97517 -0.00001 0.05907 0.01110 0.07017 -2.90500 D207 2.98508 -0.00001 0.00026 -0.00150 -0.00124 2.98384 D208 0.92537 -0.00003 0.00069 -0.00074 -0.00005 0.92533 D209 -1.11300 0.00011 0.00114 -0.00132 -0.00018 -1.11318 D210 0.95985 -0.00004 -0.00036 -0.00207 -0.00243 0.95742 D211 -1.09986 -0.00006 0.00006 -0.00130 -0.00124 -1.10110 D212 -3.13823 0.00009 0.00052 -0.00189 -0.00137 -3.13960 D213 -1.19756 0.00002 0.00027 -0.00205 -0.00178 -1.19934 D214 3.02592 0.00000 0.00070 -0.00129 -0.00059 3.02533 D215 0.98755 0.00015 0.00115 -0.00187 -0.00072 0.98683 D216 -0.96339 0.00019 0.00423 0.00124 0.00547 -0.95791 D217 -3.05739 0.00008 0.00307 0.00081 0.00387 -3.05352 D218 1.11454 0.00016 0.00337 0.00165 0.00502 1.11956 D219 -2.96518 -0.00005 -0.00146 0.00020 -0.00126 -2.96644 D220 -0.86315 0.00006 -0.00083 0.00003 -0.00080 -0.86395 D221 1.18403 -0.00003 -0.00117 -0.00048 -0.00166 1.18237 D222 -1.02100 0.00010 -0.00086 0.00055 -0.00031 -1.02131 D223 0.99857 -0.00010 0.00050 -0.00075 -0.00025 0.99832 D224 3.11078 -0.00007 0.00118 -0.00006 0.00112 3.11190 D225 1.03762 0.00018 -0.00083 0.00036 -0.00047 1.03715 D226 3.05719 -0.00002 0.00052 -0.00093 -0.00041 3.05679 D227 -1.11378 0.00002 0.00121 -0.00024 0.00096 -1.11282 D228 3.08172 0.00038 -0.00178 0.00065 -0.00113 3.08059 D229 -1.18189 0.00018 -0.00042 -0.00065 -0.00107 -1.18296 D230 0.93032 0.00022 0.00026 0.00004 0.00030 0.93062 D231 -0.80288 0.00006 0.00204 0.00000 0.00204 -0.80085 D232 1.35124 0.00008 0.00303 0.00029 0.00332 1.35456 D233 -2.86417 0.00020 0.00207 -0.00028 0.00179 -2.86237 D234 -1.01750 -0.00007 0.00244 0.00194 0.00438 -1.01312 D235 1.03012 -0.00022 -0.00068 0.00244 0.00176 1.03188 D236 3.09428 -0.00034 0.00414 0.00264 0.00678 3.10106 D237 -3.06554 0.00014 0.00179 0.00250 0.00429 -3.06125 D238 -1.01792 0.00000 -0.00133 0.00299 0.00167 -1.01626 D239 1.04624 -0.00013 0.00350 0.00319 0.00669 1.05293 D240 1.13582 0.00032 0.00154 0.00356 0.00509 1.14091 D241 -3.09975 0.00018 -0.00158 0.00405 0.00247 -3.09728 D242 -1.03559 0.00005 0.00324 0.00425 0.00749 -1.02810 D243 -1.63639 0.00007 0.03643 0.00146 0.03789 -1.59850 D244 2.52034 0.00013 0.03838 0.00121 0.03959 2.55993 D245 0.47061 0.00020 0.03728 0.00255 0.03984 0.51045 D246 3.09245 0.00000 0.00126 -0.00007 0.00117 3.09362 D247 -0.01208 -0.00002 0.00468 -0.00111 0.00359 -0.00849 D248 1.06230 0.00004 0.00243 -0.00030 0.00214 1.06444 D249 -3.13249 -0.00001 0.00149 -0.00001 0.00148 -3.13101 D250 -1.04368 -0.00003 0.00183 -0.00015 0.00168 -1.04200 Item Value Threshold Converged? Maximum Force 0.004757 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.298086 0.001800 NO RMS Displacement 0.044559 0.001200 NO Predicted change in Energy=-1.194550D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:57:23 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.355535 -0.023796 2.190804 2 6 0 -4.414596 -0.465495 0.071964 3 6 0 -5.688491 0.126416 0.684906 4 6 0 -5.821051 -0.289898 2.155230 5 6 0 -4.510413 -0.122446 2.866277 6 1 0 -6.535886 -0.287037 0.115549 7 1 0 -6.572097 0.363812 2.619245 8 1 0 -4.515286 -0.078934 3.947876 9 1 0 -4.453330 -1.556349 0.063648 10 8 0 -3.236205 -0.060117 0.833242 11 8 0 -4.270585 0.088162 -1.191986 12 8 0 -5.663919 1.536596 0.636017 13 1 0 -5.450649 1.779253 -0.281334 14 8 0 -6.185277 -1.667065 2.274826 15 1 0 -7.129942 -1.748856 2.061773 16 6 0 -2.036494 0.295576 2.825771 17 8 0 -1.697690 -0.205954 4.012393 18 8 0 -1.243786 1.045456 2.267112 19 6 0 -2.316755 -1.359210 4.628352 20 1 0 -3.027961 -1.029176 5.388602 21 1 0 -2.818145 -1.987356 3.891182 22 1 0 -1.500884 -1.902987 5.105653 23 6 0 -2.520979 0.130144 -2.841578 24 6 0 -1.279577 -1.278460 -1.243966 25 6 0 -2.162671 -2.479203 -1.710645 26 6 0 -3.517075 -2.074176 -2.351440 27 6 0 -3.807015 -0.569505 -2.381329 28 1 0 -2.219102 -0.292554 -3.809053 29 1 0 -2.386446 -3.035963 -0.788200 30 1 0 -3.406749 -2.342226 -3.411876 31 1 0 -4.583410 -0.387960 -3.128901 32 1 0 -1.503534 -1.111728 -0.188794 33 8 0 -1.480447 -0.020085 -1.889189 34 8 0 0.090504 -1.568597 -1.238513 35 8 0 -1.516405 -3.320325 -2.644701 36 1 0 -0.704519 -3.684150 -2.230690 37 8 0 -4.633492 -2.746041 -1.788927 38 1 0 -4.565193 -3.686903 -2.018959 39 6 0 -2.803293 1.606124 -3.112796 40 8 0 -2.111012 2.466306 -2.335755 41 8 0 -3.595438 1.944329 -3.958656 42 6 0 1.740468 -0.387695 -2.590549 43 6 0 2.662768 -1.088672 -0.451809 44 6 0 3.019909 -2.354424 -1.246412 45 6 0 1.871739 -2.801884 -2.203121 46 6 0 0.873925 -1.656285 -2.436595 47 1 0 2.576091 -0.642724 -3.262056 48 1 0 3.199521 -3.157602 -0.516068 49 1 0 2.351756 -3.042222 -3.159808 50 1 0 0.258119 -1.828935 -3.318983 51 1 0 1.859565 -1.299628 0.249319 52 8 0 2.243158 -0.006419 -1.315174 53 8 0 3.805142 -0.622139 0.219284 54 8 0 4.164738 -2.126133 -2.053996 55 1 0 4.828093 -1.705031 -1.479339 56 8 0 1.135853 -3.923617 -1.712401 57 1 0 1.636419 -4.730692 -1.911510 58 6 0 1.009038 0.780020 -3.254593 59 8 0 1.240731 2.031568 -2.744676 60 8 0 0.237832 0.612885 -4.163679 61 6 0 2.602187 2.527961 -2.803688 62 1 0 2.878209 2.701138 -3.848023 63 1 0 2.594209 3.478436 -2.269250 64 1 0 3.298101 1.834004 -2.328290 65 6 0 5.049924 0.320967 2.007257 66 6 0 4.329409 2.554583 1.514433 67 6 0 2.928241 2.052969 1.139865 68 6 0 2.618096 0.774652 1.933372 69 6 0 3.690526 -0.281222 1.609848 70 1 0 5.037795 0.489468 3.093895 71 1 0 2.923181 1.808328 0.078195 72 1 0 2.706211 0.989311 3.006391 73 1 0 3.511587 -1.188752 2.197837 74 1 0 4.646261 3.369269 0.854181 75 8 0 5.302572 1.549995 1.328987 76 8 0 4.229539 3.000421 2.853560 77 1 0 5.045162 3.472945 3.087058 78 8 0 1.934426 3.061054 1.320568 79 1 0 2.098324 3.469051 2.189497 80 8 0 1.310561 0.285940 1.652757 81 1 0 0.666267 0.655831 2.285445 82 6 0 6.176348 -0.680245 1.740372 83 8 0 7.274822 -0.115026 1.238711 84 8 0 6.054653 -1.855452 2.012339 85 6 0 8.388471 -1.009274 1.027452 86 1 0 8.117239 -1.791407 0.314276 87 1 0 9.188158 -0.384837 0.631093 88 1 0 8.687468 -1.472148 1.970705 89 6 0 -2.329053 3.862990 -2.653221 90 1 0 -1.739171 4.425422 -1.928647 91 1 0 -1.988650 4.069895 -3.669480 92 1 0 -3.388195 4.111169 -2.564002 93 19 0 -0.253023 1.800518 -0.197011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0795576 0.0379512 0.0346304 Leave Link 202 at Thu Oct 23 12:57:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9440.2637614899 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:57:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 792 792 796 802 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:57:26 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:57:26 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.005790 0.004770 -0.008277 Rot= 1.000000 -0.000356 -0.000361 -0.000117 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84337206652 Leave Link 401 at Thu Oct 23 12:57:46 2014, MaxMem= 1048576000 cpu: 162.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05321846548 DIIS: error= 2.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05321846548 IErMin= 1 ErrMin= 2.58D-03 ErrMax= 2.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.94D-04 MaxDP=1.86D-02 OVMax= 2.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.94D-04 CP: 1.00D+00 E= -3496.07243001623 Delta-E= -0.019211550742 Rises=F Damp=F DIIS: error= 3.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07243001623 IErMin= 2 ErrMin= 3.33D-04 ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 Coeff-Com: -0.582D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.580D-01 0.106D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=3.14D-03 DE=-1.92D-02 OVMax= 4.52D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.53D-05 CP: 1.00D+00 1.07D+00 E= -3496.07247777437 Delta-E= -0.000047758142 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07247777437 IErMin= 3 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 2.42D-04 IDIUse=3 WtCom= 3.70D-01 WtEn= 6.30D-01 Coeff-Com: -0.478D-01 0.612D+00 0.435D+00 Coeff-En: 0.000D+00 0.437D+00 0.563D+00 Coeff: -0.177D-01 0.502D+00 0.516D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=2.83D-03 DE=-4.78D-05 OVMax= 5.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.09D+00 3.17D-01 E= -3496.07267494848 Delta-E= -0.000197174115 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07267494848 IErMin= 4 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-05 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.161D-01 0.173D+00 0.348D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.253D+00 0.747D+00 Coeff: -0.161D-01 0.172D+00 0.348D+00 0.496D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.32D-03 DE=-1.97D-04 OVMax= 2.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.55D-06 CP: 1.00D+00 1.09D+00 5.25D-01 5.66D-01 E= -3496.07274648667 Delta-E= -0.000071538187 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07274648667 IErMin= 5 ErrMin= 8.04D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-06 BMatP= 9.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.581D-01 0.193D+00 0.327D+00 0.428D+00 Coeff: -0.618D-02 0.581D-01 0.193D+00 0.327D+00 0.428D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=3.09D-04 DE=-7.15D-05 OVMax= 6.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.09D+00 5.31D-01 6.39D-01 5.81D-01 E= -3496.07275080921 Delta-E= -0.000004322541 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07275080921 IErMin= 6 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 5.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-03-0.301D-02 0.385D-01 0.819D-01 0.209D+00 0.674D+00 Coeff: -0.280D-03-0.301D-02 0.385D-01 0.819D-01 0.209D+00 0.674D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=8.11D-05 DE=-4.32D-06 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.79D-07 CP: 1.00D+00 1.09D+00 5.37D-01 6.51D-01 6.30D-01 CP: 7.32D-01 E= -3496.07275099519 Delta-E= -0.000000185975 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07275099519 IErMin= 7 ErrMin= 4.63D-06 ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03-0.874D-02 0.169D-02 0.124D-01 0.754D-01 0.391D+00 Coeff-Com: 0.528D+00 Coeff: 0.516D-03-0.874D-02 0.169D-02 0.124D-01 0.754D-01 0.391D+00 Coeff: 0.528D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=3.68D-05 DE=-1.86D-07 OVMax= 5.99D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.09D+00 5.38D-01 6.53D-01 6.44D-01 CP: 7.92D-01 6.21D-01 E= -3496.07275103070 Delta-E= -0.000000035516 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07275103070 IErMin= 8 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 5.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.522D-02-0.332D-02-0.167D-02 0.230D-01 0.169D+00 Coeff-Com: 0.342D+00 0.476D+00 Coeff: 0.356D-03-0.522D-02-0.332D-02-0.167D-02 0.230D-01 0.169D+00 Coeff: 0.342D+00 0.476D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.55D-05 DE=-3.55D-08 OVMax= 2.46D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.48D-08 CP: 1.00D+00 1.09D+00 5.37D-01 6.54D-01 6.48D-01 CP: 8.12D-01 6.71D-01 6.13D-01 E= -3496.07275103812 Delta-E= -0.000000007420 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07275103812 IErMin= 9 ErrMin= 5.42D-07 ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-10 BMatP= 8.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-04-0.104D-02-0.171D-02-0.270D-02-0.104D-02 0.192D-01 Coeff-Com: 0.841D-01 0.245D+00 0.659D+00 Coeff: 0.851D-04-0.104D-02-0.171D-02-0.270D-02-0.104D-02 0.192D-01 Coeff: 0.841D-01 0.245D+00 0.659D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=3.45D-06 DE=-7.42D-09 OVMax= 5.37D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.09D+00 5.38D-01 6.54D-01 6.48D-01 CP: 8.15D-01 6.96D-01 6.85D-01 8.00D-01 E= -3496.07275103828 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07275103828 IErMin=10 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 6.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-05 0.267D-04-0.552D-03-0.128D-02-0.315D-02-0.805D-02 Coeff-Com: 0.808D-02 0.786D-01 0.343D+00 0.583D+00 Coeff: 0.692D-05 0.267D-04-0.552D-03-0.128D-02-0.315D-02-0.805D-02 Coeff: 0.808D-02 0.786D-01 0.343D+00 0.583D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.01D-06 DE=-1.62D-10 OVMax= 2.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 1.09D+00 5.38D-01 6.54D-01 6.48D-01 CP: 8.14D-01 6.99D-01 7.05D-01 8.47D-01 6.85D-01 E= -3496.07275103842 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07275103842 IErMin=11 ErrMin= 8.09D-08 ErrMax= 8.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 7.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-05 0.129D-03-0.158D-03-0.507D-03-0.184D-02-0.692D-02 Coeff-Com: -0.385D-02 0.224D-01 0.142D+00 0.360D+00 0.490D+00 Coeff: -0.471D-05 0.129D-03-0.158D-03-0.507D-03-0.184D-02-0.692D-02 Coeff: -0.385D-02 0.224D-01 0.142D+00 0.360D+00 0.490D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=6.91D-07 DE=-1.42D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -3496.07275104 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470012457186D+03 PE=-2.705241987622D+04 EE= 1.064607090650D+04 Leave Link 502 at Thu Oct 23 13:03:32 2014, MaxMem= 1048576000 cpu: 2751.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:03:32 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:03:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:05:09 2014, MaxMem= 1048576000 cpu: 772.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.45999237D-01 1.42771547D-01 1.40954144D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014218 0.000745971 0.000699733 2 6 0.001712381 -0.000947609 0.000977920 3 6 0.000440619 -0.000810787 -0.000502408 4 6 -0.000050703 -0.000327321 0.000087536 5 6 -0.000305485 0.000019141 -0.000157693 6 1 -0.000080660 -0.000008531 0.000029498 7 1 -0.000013694 0.000082238 0.000014052 8 1 0.000002138 -0.000054271 -0.000065443 9 1 -0.000426929 0.000166338 -0.000156849 10 8 -0.000959597 0.000302666 -0.000103482 11 8 -0.002315559 0.002899171 -0.000675495 12 8 0.000132687 0.000572843 -0.000234600 13 1 -0.000193259 -0.000190327 0.000450012 14 8 -0.000039718 0.000296849 -0.000339007 15 1 0.000181399 0.000007106 0.000219058 16 6 -0.000073543 -0.000830950 -0.000898088 17 8 -0.000176426 -0.000139158 0.000102614 18 8 0.000229883 0.000571461 -0.000266913 19 6 0.000240698 0.000105600 0.000246367 20 1 0.000085306 0.000152065 0.000030505 21 1 0.000030822 0.000041370 0.000032316 22 1 0.000055038 -0.000074826 -0.000019144 23 6 0.000293878 0.000027476 -0.000060463 24 6 0.000145527 -0.000879731 0.000563605 25 6 0.000170730 0.001047468 0.000212716 26 6 -0.000563911 0.000184978 0.000018553 27 6 0.001432928 -0.001969938 0.000721289 28 1 0.000442834 0.000121933 -0.000113943 29 1 0.000059594 -0.000160214 -0.000022663 30 1 -0.000023000 -0.000068069 -0.000034455 31 1 -0.000141292 -0.000179974 -0.000087389 32 1 0.000213986 -0.000088139 -0.000147260 33 8 0.000205776 0.000322757 -0.000213607 34 8 -0.000512667 -0.000364319 0.000742950 35 8 -0.000119526 -0.000283202 -0.000280667 36 1 -0.000014587 -0.000207266 -0.000421494 37 8 0.000158150 -0.000506447 -0.000358099 38 1 -0.000020125 0.000105990 -0.000001475 39 6 0.000693730 0.000136362 0.000671743 40 8 0.000220226 -0.000080067 0.000013820 41 8 -0.000113216 0.000275214 -0.000189576 42 6 -0.000066214 -0.000460671 0.000340436 43 6 -0.000543977 -0.000374725 -0.000040092 44 6 0.000009306 -0.000339947 -0.000234281 45 6 -0.000269280 -0.000128160 0.000495339 46 6 0.000511423 0.000548151 -0.000829596 47 1 0.000039738 -0.000113990 -0.000049093 48 1 0.000071171 -0.000000218 0.000137766 49 1 -0.000206445 0.000085031 -0.000291875 50 1 -0.000145192 -0.000004171 0.000123683 51 1 -0.000090348 0.000102553 -0.000040147 52 8 0.000022948 0.000117589 0.000433683 53 8 0.000528775 0.000673244 -0.000909211 54 8 0.000171061 0.000037211 0.000035411 55 1 -0.000150115 -0.000017947 -0.000107796 56 8 0.000327836 0.000250040 -0.000357213 57 1 0.000021928 0.000116700 0.000421934 58 6 -0.000839159 0.000233485 0.001342393 59 8 0.000206881 0.000178605 -0.001502420 60 8 -0.000003198 0.000036741 -0.000467035 61 6 -0.000177035 -0.000078113 0.000302509 62 1 -0.000071609 0.000095432 0.000005801 63 1 0.000069521 -0.000061561 0.000158855 64 1 0.000012752 -0.000012055 0.000009524 65 6 -0.000074688 0.000042052 -0.000560297 66 6 0.000093678 -0.000368512 -0.000325904 67 6 -0.000063046 0.000158144 0.000391970 68 6 -0.000168066 0.000060469 -0.000439480 69 6 -0.000050132 0.000068853 0.000909345 70 1 -0.000032813 -0.000008748 0.000242299 71 1 0.000078955 0.000092228 -0.000253836 72 1 -0.000086775 0.000000174 0.000184503 73 1 0.000088747 -0.000014964 -0.000009461 74 1 0.000010362 0.000023622 -0.000091004 75 8 -0.000083997 0.000102476 0.000358949 76 8 0.000089372 0.000096596 0.000330200 77 1 -0.000116254 -0.000076834 -0.000067566 78 8 0.000096378 -0.000192525 -0.000073465 79 1 0.000148751 0.000047204 -0.000112650 80 8 0.000470459 0.000134854 0.000261302 81 1 -0.000404229 -0.000254128 -0.000026964 82 6 -0.000081536 0.000235724 -0.000431984 83 8 0.000029981 -0.000024055 0.000227557 84 8 -0.000054782 -0.000125482 0.000105238 85 6 0.000141221 -0.000158786 -0.000000375 86 1 0.000029352 0.000028551 0.000003630 87 1 -0.000059582 0.000059580 -0.000014085 88 1 -0.000025561 0.000022078 0.000012601 89 6 -0.000225201 -0.000007787 -0.000062621 90 1 0.000016606 -0.000036431 -0.000043365 91 1 -0.000062567 0.000050151 -0.000054355 92 1 0.000013891 0.000050013 0.000004673 93 19 -0.000139507 -0.000901592 0.000072498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899171 RMS 0.000436193 Leave Link 716 at Thu Oct 23 13:05:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003572912 RMS 0.000540464 Search for a local minimum. Step number 69 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54046D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 DE= -4.44D-04 DEPred=-1.19D-04 R= 3.72D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.3675D+00 1.2603D+00 Trust test= 3.72D+00 RLast= 4.20D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 ITU= 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 ITU= 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00058 0.00118 0.00289 0.00314 0.00340 Eigenvalues --- 0.00381 0.00388 0.00426 0.00478 0.00558 Eigenvalues --- 0.00579 0.00696 0.00921 0.01032 0.01087 Eigenvalues --- 0.01125 0.01255 0.01316 0.01459 0.01501 Eigenvalues --- 0.01507 0.01535 0.01541 0.01554 0.01576 Eigenvalues --- 0.01610 0.01641 0.01710 0.01718 0.01821 Eigenvalues --- 0.01933 0.02019 0.02062 0.02200 0.02233 Eigenvalues --- 0.02363 0.02509 0.02791 0.02852 0.02983 Eigenvalues --- 0.03180 0.03430 0.03549 0.03584 0.03754 Eigenvalues --- 0.03773 0.03911 0.04066 0.04207 0.04351 Eigenvalues --- 0.04397 0.04478 0.04527 0.04579 0.04754 Eigenvalues --- 0.04817 0.04923 0.04936 0.04991 0.05085 Eigenvalues --- 0.05112 0.05267 0.05336 0.05369 0.05466 Eigenvalues --- 0.05601 0.05716 0.05748 0.05845 0.05937 Eigenvalues --- 0.06000 0.06142 0.06207 0.06290 0.06414 Eigenvalues --- 0.06528 0.06545 0.06623 0.06712 0.06803 Eigenvalues --- 0.06899 0.07118 0.07178 0.07287 0.07418 Eigenvalues --- 0.07515 0.07558 0.07695 0.07758 0.07914 Eigenvalues --- 0.08192 0.08251 0.08569 0.08987 0.09131 Eigenvalues --- 0.09421 0.09524 0.10027 0.10179 0.10242 Eigenvalues --- 0.10305 0.10341 0.10381 0.10402 0.10773 Eigenvalues --- 0.10777 0.10825 0.10898 0.11514 0.12041 Eigenvalues --- 0.12309 0.12872 0.13553 0.14310 0.15050 Eigenvalues --- 0.15089 0.15430 0.15533 0.15652 0.15845 Eigenvalues --- 0.15889 0.15936 0.15944 0.15972 0.15988 Eigenvalues --- 0.15999 0.16002 0.16008 0.16018 0.16025 Eigenvalues --- 0.16027 0.16043 0.16087 0.16114 0.16145 Eigenvalues --- 0.16225 0.16328 0.16538 0.16697 0.16898 Eigenvalues --- 0.17545 0.17760 0.18103 0.18559 0.18982 Eigenvalues --- 0.19274 0.19467 0.19774 0.19876 0.20155 Eigenvalues --- 0.20718 0.21246 0.21359 0.21972 0.22576 Eigenvalues --- 0.23364 0.23596 0.23663 0.24083 0.24206 Eigenvalues --- 0.24546 0.24707 0.24772 0.24912 0.24978 Eigenvalues --- 0.25027 0.25213 0.25500 0.25785 0.25984 Eigenvalues --- 0.26093 0.26325 0.26623 0.26672 0.26778 Eigenvalues --- 0.26853 0.27031 0.27565 0.28061 0.28621 Eigenvalues --- 0.28799 0.29387 0.29458 0.29752 0.30809 Eigenvalues --- 0.31121 0.31183 0.31393 0.31486 0.31498 Eigenvalues --- 0.31569 0.31603 0.31646 0.31658 0.31710 Eigenvalues --- 0.31721 0.31776 0.31915 0.31933 0.31995 Eigenvalues --- 0.32058 0.32097 0.32142 0.32406 0.32556 Eigenvalues --- 0.33340 0.33406 0.33566 0.33963 0.34056 Eigenvalues --- 0.34129 0.34164 0.34190 0.34222 0.34239 Eigenvalues --- 0.34372 0.34386 0.34461 0.35264 0.36766 Eigenvalues --- 0.37190 0.38441 0.38836 0.39614 0.40203 Eigenvalues --- 0.40702 0.41165 0.41207 0.41774 0.42598 Eigenvalues --- 0.42689 0.43236 0.43274 0.43516 0.43764 Eigenvalues --- 0.44064 0.44297 0.44359 0.44524 0.44941 Eigenvalues --- 0.45473 0.45715 0.45776 0.45922 0.46041 Eigenvalues --- 0.46717 0.48092 0.49348 0.50196 0.51794 Eigenvalues --- 0.52161 0.52950 0.54372 0.55611 0.56355 Eigenvalues --- 0.56933 0.57650 0.57745 0.57799 0.57912 Eigenvalues --- 0.57973 0.58023 0.58235 0.70026 0.80203 Eigenvalues --- 0.88551 0.97426 0.98286 0.99122 1.01528 Eigenvalues --- 1.65638 2.15426 4.75335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.69430450D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.90D-05 SmlDif= 1.00D-05 RMS Error= 0.1236796477D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.15282 1.08220 -0.05587 -3.51700 2.33785 Iteration 1 RMS(Cart)= 0.05271068 RMS(Int)= 0.00097856 Iteration 2 RMS(Cart)= 0.00904665 RMS(Int)= 0.00015079 Iteration 3 RMS(Cart)= 0.00003030 RMS(Int)= 0.00015056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015056 ITry= 1 IFail=0 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53515 0.00015 -0.00009 -0.00045 -0.00050 2.53465 R2 2.57623 -0.00071 0.00068 -0.00004 0.00067 2.57689 R3 2.83147 -0.00002 -0.00021 -0.00035 -0.00056 2.83091 R4 2.89620 -0.00045 0.00156 0.00036 0.00189 2.89809 R5 2.06277 -0.00015 0.00021 0.00035 0.00056 2.06333 R6 2.75957 -0.00119 0.00243 -0.00072 0.00169 2.76126 R7 2.62178 0.00018 -0.00201 0.00053 -0.00149 2.62030 R8 2.89858 0.00027 -0.00162 -0.00060 -0.00224 2.89634 R9 2.08144 0.00005 -0.00013 0.00021 0.00008 2.08152 R10 2.66686 0.00038 -0.00016 0.00036 0.00020 2.66706 R11 2.83547 0.00044 -0.00045 -0.00044 -0.00088 2.83459 R12 2.07588 0.00006 -0.00012 -0.00007 -0.00020 2.07568 R13 2.70142 -0.00034 0.00095 0.00082 0.00177 2.70319 R14 2.04560 -0.00007 0.00017 0.00025 0.00042 2.04602 R15 2.71356 0.00124 -0.00196 0.00073 -0.00123 2.71233 R16 1.83790 -0.00052 -0.00040 0.00011 -0.00029 1.83761 R17 1.83651 -0.00022 0.00029 -0.00013 0.00017 1.83668 R18 2.51724 0.00038 0.00096 0.00021 0.00117 2.51840 R19 2.31660 0.00062 -0.00027 0.00045 0.00018 2.31678 R20 2.73367 -0.00023 -0.00101 -0.00129 -0.00230 2.73137 R21 2.06380 0.00001 0.00010 0.00023 0.00033 2.06413 R22 2.06091 -0.00006 0.00001 -0.00018 -0.00017 2.06074 R23 2.06072 0.00007 0.00008 0.00026 0.00034 2.06105 R24 2.90012 0.00071 -0.00058 -0.00069 -0.00110 2.89901 R25 2.07510 0.00017 -0.00002 0.00073 0.00071 2.07581 R26 2.68070 -0.00011 -0.00005 -0.00205 -0.00216 2.67853 R27 2.88564 0.00023 0.00001 -0.00046 -0.00045 2.88520 R28 2.95150 -0.00051 0.00548 0.00157 0.00690 2.95840 R29 2.06261 -0.00020 -0.00113 -0.00077 -0.00190 2.06072 R30 2.69918 0.00082 0.00159 0.00459 0.00597 2.70515 R31 2.64651 -0.00112 -0.00061 -0.00320 -0.00381 2.64270 R32 2.93308 -0.00017 -0.00044 0.00081 0.00042 2.93350 R33 2.07952 0.00005 -0.00013 -0.00044 -0.00058 2.07895 R34 2.67088 0.00069 0.00121 0.00263 0.00383 2.67471 R35 2.89627 0.00033 0.00007 -0.00065 -0.00039 2.89588 R36 2.07745 0.00005 -0.00002 0.00017 0.00015 2.07760 R37 2.68195 -0.00006 -0.00037 -0.00103 -0.00139 2.68056 R38 2.06544 0.00013 -0.00045 -0.00017 -0.00063 2.06481 R39 2.71018 -0.00011 -0.00110 0.00246 0.00136 2.71155 R40 1.85437 -0.00012 0.00002 -0.00082 -0.00080 1.85357 R41 1.83489 -0.00011 0.00010 -0.00015 -0.00005 1.83484 R42 2.55145 -0.00010 0.00060 0.00071 0.00131 2.55276 R43 2.28130 0.00028 -0.00010 -0.00007 -0.00017 2.28113 R44 2.73786 0.00013 -0.00062 -0.00033 -0.00096 2.73690 R45 2.91773 -0.00140 0.00023 -0.00077 -0.00055 2.91718 R46 2.08233 0.00009 0.00073 0.00012 0.00085 2.08318 R47 2.68890 -0.00015 -0.00011 0.00037 0.00025 2.68915 R48 2.89042 0.00010 0.00005 0.00112 0.00118 2.89159 R49 2.90371 0.00035 -0.00115 0.00110 -0.00004 2.90367 R50 2.05383 0.00002 0.00001 0.00017 0.00018 2.05401 R51 2.73374 -0.00039 0.00017 0.00088 0.00105 2.73479 R52 2.65440 0.00047 0.00020 0.00117 0.00137 2.65577 R53 2.94810 0.00010 -0.00010 0.00072 0.00063 2.94872 R54 2.07935 0.00010 -0.00045 -0.00009 -0.00054 2.07881 R55 2.68244 0.00006 0.00077 0.00040 0.00116 2.68361 R56 2.90461 -0.00018 0.00025 -0.00013 0.00011 2.90472 R57 2.07305 0.00015 -0.00045 0.00017 -0.00028 2.07276 R58 2.69948 -0.00045 0.00168 0.00020 0.00188 2.70136 R59 2.05940 -0.00002 0.00010 -0.00054 -0.00044 2.05896 R60 2.71426 0.00058 0.00018 0.00293 0.00311 2.71737 R61 1.83955 -0.00018 0.00024 -0.00038 -0.00014 1.83941 R62 1.83370 -0.00017 -0.00012 -0.00017 -0.00029 1.83341 R63 2.59111 -0.00026 -0.00257 -0.00325 -0.00582 2.58529 R64 2.27485 0.00035 0.00096 0.00106 0.00201 2.27686 R65 6.54157 -0.00015 -0.02127 -0.03903 -0.06031 6.48126 R66 2.74072 -0.00019 0.00109 0.00045 0.00153 2.74226 R67 2.06734 -0.00001 -0.00022 -0.00010 -0.00033 2.06702 R68 2.06066 0.00002 0.00003 0.00005 0.00009 2.06075 R69 2.06307 0.00002 -0.00106 -0.00055 -0.00161 2.06146 R70 2.90829 -0.00021 -0.00055 0.00010 -0.00045 2.90785 R71 2.07812 0.00024 0.00006 0.00072 0.00079 2.07890 R72 2.69535 -0.00030 -0.00001 -0.00117 -0.00117 2.69418 R73 2.89226 -0.00001 0.00010 0.00046 0.00057 2.89282 R74 2.90009 -0.00003 0.00010 -0.00008 0.00002 2.90011 R75 2.07013 0.00007 -0.00008 0.00018 0.00010 2.07023 R76 2.66621 -0.00028 -0.00014 -0.00118 -0.00132 2.66489 R77 2.67382 0.00026 0.00003 0.00101 0.00104 2.67485 R78 2.90301 0.00016 0.00021 -0.00075 -0.00054 2.90248 R79 2.05886 0.00023 0.00023 0.00030 0.00053 2.05940 R80 2.69679 -0.00030 0.00037 -0.00102 -0.00066 2.69613 R81 2.90898 -0.00008 -0.00050 -0.00166 -0.00216 2.90682 R82 2.07458 0.00017 0.00001 0.00032 0.00034 2.07492 R83 2.69061 -0.00007 0.00064 -0.00002 0.00063 2.69123 R84 2.07127 -0.00001 0.00003 -0.00056 -0.00053 2.07073 R85 1.83512 -0.00015 0.00004 -0.00021 -0.00017 1.83495 R86 1.84029 -0.00005 0.00006 0.00002 0.00008 1.84037 R87 1.84404 0.00015 -0.00032 0.00009 -0.00023 1.84381 R88 2.51964 -0.00003 0.00009 -0.00039 -0.00031 2.51933 R89 2.29108 0.00015 -0.00006 0.00011 0.00004 2.29113 R90 2.72836 0.00010 -0.00030 0.00003 -0.00027 2.72809 R91 2.06484 -0.00003 0.00005 -0.00004 0.00001 2.06485 R92 2.05843 -0.00001 0.00003 -0.00004 0.00000 2.05843 R93 2.06437 -0.00001 -0.00001 0.00003 0.00002 2.06439 R94 2.06084 -0.00004 0.00021 -0.00002 0.00020 2.06104 R95 2.06272 0.00004 0.00017 -0.00005 0.00011 2.06283 R96 2.06260 0.00000 -0.00016 0.00011 -0.00004 2.06256 A1 2.18314 -0.00038 0.00168 0.00057 0.00224 2.18538 A2 2.16535 0.00220 -0.00347 -0.00036 -0.00387 2.16148 A3 1.92903 -0.00183 0.00232 0.00033 0.00263 1.93166 A4 1.93854 -0.00049 0.00039 -0.00055 -0.00020 1.93834 A5 1.93374 -0.00028 0.00228 0.00110 0.00339 1.93713 A6 1.87183 0.00108 -0.00752 -0.00683 -0.01448 1.85735 A7 1.88601 0.00081 -0.00382 0.00049 -0.00332 1.88269 A8 1.97746 0.00032 -0.00142 -0.00233 -0.00386 1.97360 A9 1.85500 -0.00150 0.01074 0.00857 0.01943 1.87443 A10 1.92877 -0.00002 0.00091 0.00146 0.00237 1.93114 A11 1.86270 -0.00016 -0.00144 -0.00116 -0.00261 1.86008 A12 1.93649 0.00038 0.00076 -0.00039 0.00038 1.93687 A13 1.90407 0.00037 0.00114 0.00123 0.00242 1.90648 A14 1.88170 -0.00056 -0.00027 -0.00161 -0.00192 1.87978 A15 1.95043 0.00001 -0.00106 0.00057 -0.00049 1.94994 A16 1.92674 -0.00019 -0.00093 -0.00025 -0.00125 1.92549 A17 1.87809 -0.00002 0.00142 0.00089 0.00229 1.88038 A18 1.94302 0.00009 -0.00009 0.00033 0.00029 1.94331 A19 1.90775 -0.00018 0.00140 0.00053 0.00195 1.90970 A20 1.86546 0.00025 -0.00114 -0.00130 -0.00241 1.86305 A21 1.94309 0.00003 -0.00065 -0.00021 -0.00088 1.94222 A22 2.11946 -0.00027 0.00015 -0.00088 -0.00074 2.11872 A23 2.09903 0.00014 -0.00088 -0.00043 -0.00131 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0.87759 0.00059 -0.02244 -0.03055 -0.05299 0.82460 D107 3.02959 -0.00027 -0.00769 -0.01305 -0.02102 3.00857 D108 -1.21928 0.00030 -0.01027 -0.01782 -0.02811 -1.24739 D109 -1.17018 0.00028 0.00943 -0.01068 -0.00137 -1.17155 D110 2.84265 -0.00033 0.00877 -0.01199 -0.00305 2.83960 D111 0.86478 -0.00001 0.00711 -0.01182 -0.00476 0.86003 D112 1.81879 -0.00220 -0.00243 -0.01085 -0.01330 1.80549 D113 -2.48918 -0.00172 -0.00458 -0.01293 -0.01749 -2.50667 D114 -0.35611 -0.00094 -0.00497 -0.01314 -0.01809 -0.37421 D115 3.08305 0.00017 0.00089 0.00062 0.00152 3.08457 D116 -0.06545 0.00021 0.00334 0.00436 0.00769 -0.05775 D117 3.10766 0.00008 -0.00258 0.00273 0.00015 3.10781 D118 -1.09232 0.00008 -0.00286 0.00291 0.00005 -1.09228 D119 1.01874 0.00009 -0.00245 0.00255 0.00011 1.01885 D120 2.76950 0.00065 -0.00085 -0.00804 -0.00888 2.76062 D121 0.78752 -0.00011 0.00279 -0.00469 -0.00190 0.78562 D122 -1.33204 -0.00051 0.00096 -0.00689 -0.00592 -1.33796 D123 0.69189 0.00058 -0.00247 -0.00674 -0.00920 0.68269 D124 -1.29009 -0.00018 0.00117 -0.00338 -0.00222 -1.29231 D125 2.87353 -0.00058 -0.00066 -0.00558 -0.00624 2.86729 D126 -1.47565 0.00097 0.00385 -0.00857 -0.00471 -1.48036 D127 2.82556 0.00021 0.00749 -0.00522 0.00227 2.82783 D128 0.70600 -0.00019 0.00566 -0.00741 -0.00175 0.70425 D129 0.68985 0.00051 0.00085 0.00390 0.00476 0.69461 D130 -1.35862 -0.00028 -0.00061 0.00475 0.00415 -1.35448 D131 2.88796 -0.00111 -0.00393 0.00499 0.00107 2.88903 D132 2.44381 -0.00053 0.03960 0.03724 0.07686 2.52067 D133 -0.66708 -0.00041 0.04039 0.04420 0.08461 -0.58248 D134 1.50862 -0.00149 0.01062 0.01988 0.03049 1.53911 D135 -1.78833 -0.00012 0.04256 0.03681 0.07939 -1.70895 D136 1.38396 0.00000 0.04336 0.04376 0.08713 1.47110 D137 -2.72352 -0.00108 0.01359 0.01945 0.03302 -2.69050 D138 0.29039 0.00006 0.04433 0.03616 0.08049 0.37088 D139 -2.82050 0.00017 0.04512 0.04312 0.08823 -2.73227 D140 -0.64480 -0.00090 0.01535 0.01880 0.03412 -0.61068 D141 1.17282 -0.00001 -0.00253 0.00499 0.00245 1.17528 D142 -0.90811 -0.00001 -0.00082 0.00200 0.00118 -0.90693 D143 -3.02743 -0.00004 -0.00204 0.00416 0.00212 -3.02530 D144 -0.93552 0.00011 -0.00242 0.00529 0.00285 -0.93267 D145 -3.01645 0.00011 -0.00071 0.00230 0.00158 -3.01487 D146 1.14741 0.00008 -0.00193 0.00446 0.00252 1.14993 D147 -2.97743 0.00009 -0.00121 0.00343 0.00221 -2.97522 D148 1.22482 0.00009 0.00050 0.00044 0.00094 1.22576 D149 -0.89450 0.00006 -0.00072 0.00260 0.00188 -0.89262 D150 0.40613 -0.00055 -0.00005 -0.00516 -0.00521 0.40092 D151 -1.72030 -0.00033 -0.00086 -0.00568 -0.00654 -1.72684 D152 2.48494 -0.00018 -0.00088 -0.00464 -0.00552 2.47941 D153 -2.30660 0.00035 0.00299 0.00519 0.00819 -2.29841 D154 -0.18125 0.00018 0.00497 0.00487 0.00984 -0.17142 D155 1.86737 -0.00019 0.00466 0.00430 0.00895 1.87632 D156 0.30656 0.00051 0.00416 -0.00404 0.00013 0.30669 D157 2.35571 0.00017 0.00601 -0.00384 0.00218 2.35789 D158 -1.80721 0.00026 0.00436 -0.00593 -0.00157 -1.80878 D159 2.37406 0.00026 0.00394 -0.00104 0.00290 2.37696 D160 -1.85997 -0.00008 0.00579 -0.00084 0.00495 -1.85502 D161 0.26028 0.00001 0.00414 -0.00293 0.00120 0.26149 D162 -1.81193 0.00032 0.00432 -0.00249 0.00183 -1.81011 D163 0.23722 -0.00003 0.00617 -0.00229 0.00388 0.24110 D164 2.35748 0.00007 0.00452 -0.00438 0.00013 2.35761 D165 0.83650 0.00000 0.00736 -0.00393 0.00342 0.83993 D166 2.97739 -0.00017 0.00712 -0.00288 0.00426 2.98165 D167 -1.23994 0.00006 0.00600 -0.00293 0.00307 -1.23687 D168 -1.31721 0.00073 0.00071 0.00369 0.00440 -1.31281 D169 0.71307 -0.00064 -0.00289 0.00303 0.00015 0.71323 D170 2.82901 -0.00018 0.00043 0.00517 0.00561 2.83461 D171 2.94211 0.00077 -0.00021 0.00409 0.00387 2.94598 D172 -1.31080 -0.00059 -0.00381 0.00343 -0.00037 -1.31117 D173 0.80514 -0.00014 -0.00050 0.00557 0.00508 0.81022 D174 0.85266 0.00061 -0.00203 0.00414 0.00210 0.85476 D175 2.88294 -0.00076 -0.00563 0.00348 -0.00214 2.88080 D176 -1.28431 -0.00030 -0.00232 0.00562 0.00331 -1.28100 D177 -1.40949 0.00009 -0.03747 -0.00698 -0.04445 -1.45394 D178 2.72784 0.00028 -0.03683 -0.00721 -0.04405 2.68379 D179 0.66424 0.00030 -0.03951 -0.00852 -0.04803 0.61622 D180 -3.04397 -0.00017 -0.01307 -0.01891 -0.03198 -3.07595 D181 -0.98699 -0.00005 -0.01329 -0.01892 -0.03221 -1.01921 D182 1.18514 -0.00012 -0.01343 -0.01891 -0.03234 1.15280 D183 1.07494 0.00023 -0.05732 -0.04702 -0.10403 0.97091 D184 -2.09708 0.00011 -0.05800 -0.05387 -0.11153 -2.20862 D185 2.33810 -0.00111 -0.02489 -0.03629 -0.06183 2.27627 D186 1.18230 0.00020 0.00972 0.03726 0.04697 1.22927 D187 -3.04793 0.00025 0.00755 0.03608 0.04364 -3.00429 D188 -0.95930 0.00013 0.00823 0.03630 0.04453 -0.91478 D189 -3.03187 -0.00005 -0.00041 -0.00212 -0.00253 -3.03440 D190 1.10390 0.00008 0.00166 -0.00082 0.00084 1.10475 D191 -0.97340 -0.00001 -0.00054 -0.00289 -0.00343 -0.97683 D192 1.14264 -0.00005 -0.00178 -0.00055 -0.00233 1.14031 D193 -1.00477 0.00008 0.00029 0.00075 0.00104 -1.00372 D194 -3.08206 -0.00001 -0.00191 -0.00132 -0.00323 -3.08530 D195 -1.01216 -0.00011 0.00059 -0.00450 -0.00391 -1.01607 D196 3.12362 0.00002 0.00266 -0.00320 -0.00054 3.12308 D197 1.04632 -0.00007 0.00046 -0.00527 -0.00481 1.04151 D198 0.99654 -0.00018 0.00054 -0.00563 -0.00509 0.99145 D199 -1.09082 -0.00007 -0.00091 -0.00396 -0.00487 -1.09570 D200 -3.13263 -0.00009 -0.00153 -0.00300 -0.00452 -3.13715 D201 2.44179 0.00026 0.00683 0.00829 0.01512 2.45690 D202 -0.73756 0.00008 0.01146 0.00297 0.01444 -0.72312 D203 -1.80557 0.00010 0.00791 0.00593 0.01384 -1.79173 D204 1.29827 -0.00008 0.01254 0.00061 0.01316 1.31143 D205 0.27434 0.00013 0.00856 0.00501 0.01357 0.28791 D206 -2.90500 -0.00005 0.01319 -0.00030 0.01289 -2.89212 D207 2.98384 0.00001 -0.00072 0.00365 0.00292 2.98676 D208 0.92533 -0.00004 -0.00060 0.00501 0.00441 0.92973 D209 -1.11318 0.00008 -0.00062 0.00418 0.00356 -1.10961 D210 0.95742 0.00007 -0.00050 0.00161 0.00111 0.95853 D211 -1.10110 0.00002 -0.00038 0.00298 0.00259 -1.09850 D212 -3.13960 0.00013 -0.00040 0.00215 0.00175 -3.13785 D213 -1.19934 0.00005 -0.00079 0.00327 0.00248 -1.19686 D214 3.02533 0.00000 -0.00067 0.00463 0.00397 3.02930 D215 0.98683 0.00012 -0.00068 0.00380 0.00312 0.98995 D216 -0.95791 0.00006 -0.00049 0.00396 0.00347 -0.95444 D217 -3.05352 0.00009 -0.00058 0.00264 0.00206 -3.05146 D218 1.11956 0.00006 -0.00055 0.00198 0.00143 1.12099 D219 -2.96644 0.00001 -0.00013 0.00039 0.00026 -2.96618 D220 -0.86395 0.00001 0.00008 -0.00025 -0.00016 -0.86411 D221 1.18237 -0.00002 0.00005 0.00068 0.00073 1.18310 D222 -1.02131 -0.00004 0.00182 -0.00431 -0.00249 -1.02380 D223 0.99832 0.00000 0.00309 -0.00476 -0.00167 0.99666 D224 3.11190 0.00015 0.00368 -0.00356 0.00011 3.11202 D225 1.03715 -0.00008 0.00231 -0.00545 -0.00314 1.03402 D226 3.05679 -0.00005 0.00358 -0.00590 -0.00231 3.05447 D227 -1.11282 0.00011 0.00417 -0.00470 -0.00053 -1.11335 D228 3.08059 -0.00003 0.00174 -0.00445 -0.00271 3.07788 D229 -1.18296 0.00001 0.00301 -0.00490 -0.00189 -1.18485 D230 0.93062 0.00016 0.00360 -0.00370 -0.00010 0.93051 D231 -0.80085 0.00007 -0.00118 0.00842 0.00723 -0.79362 D232 1.35456 0.00004 -0.00046 0.00788 0.00741 1.36198 D233 -2.86237 0.00018 -0.00140 0.00812 0.00672 -2.85566 D234 -1.01312 -0.00024 -0.00036 0.00285 0.00249 -1.01062 D235 1.03188 -0.00002 -0.00164 0.00335 0.00171 1.03359 D236 3.10106 -0.00010 0.00036 0.00433 0.00470 3.10576 D237 -3.06125 -0.00018 -0.00145 0.00308 0.00163 -3.05962 D238 -1.01626 0.00003 -0.00273 0.00358 0.00085 -1.01540 D239 1.05293 -0.00005 -0.00073 0.00457 0.00384 1.05677 D240 1.14091 -0.00005 -0.00254 0.00314 0.00060 1.14151 D241 -3.09728 0.00017 -0.00382 0.00364 -0.00018 -3.09746 D242 -1.02810 0.00009 -0.00182 0.00462 0.00281 -1.02529 D243 -1.59850 -0.00016 0.00297 0.00566 0.00863 -1.58987 D244 2.55993 -0.00005 0.00449 0.00758 0.01206 2.57199 D245 0.51045 0.00000 0.00340 0.00731 0.01071 0.52116 D246 3.09362 -0.00014 0.00385 -0.00519 -0.00135 3.09227 D247 -0.00849 0.00005 -0.00104 0.00039 -0.00064 -0.00913 D248 1.06444 0.00003 0.00140 0.00021 0.00161 1.06604 D249 -3.13101 0.00000 0.00138 0.00004 0.00142 -3.12958 D250 -1.04200 -0.00002 0.00149 -0.00007 0.00142 -1.04058 Item Value Threshold Converged? Maximum Force 0.003573 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.242885 0.001800 NO RMS Displacement 0.053197 0.001200 NO Predicted change in Energy=-3.529300D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:05:10 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.371031 0.017572 2.150871 2 6 0 -4.449238 -0.497120 0.055975 3 6 0 -5.731022 0.065850 0.682094 4 6 0 -5.826297 -0.324018 2.161293 5 6 0 -4.512375 -0.092270 2.846787 6 1 0 -6.573008 -0.384699 0.133143 7 1 0 -6.596376 0.307325 2.624834 8 1 0 -4.500948 -0.016946 3.926808 9 1 0 -4.456818 -1.588950 0.061184 10 8 0 -3.268123 -0.053401 0.792979 11 8 0 -4.367718 0.039788 -1.219857 12 8 0 -5.753021 1.475049 0.607396 13 1 0 -5.549167 1.707204 -0.314638 14 8 0 -6.131987 -1.712966 2.314971 15 1 0 -7.071059 -1.839537 2.098713 16 6 0 -2.051564 0.375413 2.763337 17 8 0 -1.686063 -0.105145 3.951408 18 8 0 -1.277489 1.131976 2.187609 19 6 0 -2.275171 -1.254855 4.599666 20 1 0 -2.975168 -0.919911 5.368377 21 1 0 -2.783995 -1.903619 3.885954 22 1 0 -1.442806 -1.779362 5.070415 23 6 0 -2.501042 0.140250 -2.767583 24 6 0 -1.276078 -1.307860 -1.198331 25 6 0 -2.169641 -2.491248 -1.700310 26 6 0 -3.505360 -2.078312 -2.374925 27 6 0 -3.803780 -0.575269 -2.387663 28 1 0 -2.142253 -0.267064 -3.722571 29 1 0 -2.420629 -3.055810 -0.790055 30 1 0 -3.359740 -2.328099 -3.435644 31 1 0 -4.537221 -0.383903 -3.174639 32 1 0 -1.470455 -1.189487 -0.131860 33 8 0 -1.515352 -0.013358 -1.760659 34 8 0 0.092413 -1.593129 -1.237538 35 8 0 -1.509168 -3.333466 -2.626476 36 1 0 -0.699746 -3.693270 -2.205191 37 8 0 -4.633532 -2.765182 -1.857666 38 1 0 -4.553088 -3.700781 -2.104513 39 6 0 -2.780226 1.615870 -3.042640 40 8 0 -2.093238 2.480639 -2.264791 41 8 0 -3.562540 1.953723 -3.897616 42 6 0 1.711306 -0.380578 -2.597482 43 6 0 2.655113 -1.076007 -0.465143 44 6 0 3.025729 -2.332386 -1.268360 45 6 0 1.879974 -2.793416 -2.222057 46 6 0 0.863870 -1.661890 -2.445441 47 1 0 2.549019 -0.620421 -3.272709 48 1 0 3.222499 -3.137347 -0.544861 49 1 0 2.359833 -3.023986 -3.181054 50 1 0 0.241942 -1.840680 -3.322006 51 1 0 1.860633 -1.300499 0.241844 52 8 0 2.211704 0.002895 -1.321715 53 8 0 3.796062 -0.595227 0.199810 54 8 0 4.162969 -2.080373 -2.080682 55 1 0 4.823469 -1.655253 -1.505820 56 8 0 1.167602 -3.930784 -1.729734 57 1 0 1.662437 -4.729469 -1.971644 58 6 0 0.957363 0.780011 -3.250176 59 8 0 1.238256 2.041825 -2.802343 60 8 0 0.118843 0.600297 -4.096512 61 6 0 2.619724 2.484779 -2.836137 62 1 0 2.920651 2.637411 -3.876609 63 1 0 2.635881 3.440875 -2.311916 64 1 0 3.279553 1.771867 -2.339749 65 6 0 5.041973 0.306881 2.009923 66 6 0 4.347442 2.552755 1.539900 67 6 0 2.944446 2.069067 1.148921 68 6 0 2.615340 0.786305 1.926918 69 6 0 3.678705 -0.275003 1.596752 70 1 0 5.024983 0.460343 3.099141 71 1 0 2.945940 1.833595 0.084878 72 1 0 2.698215 0.987752 3.003094 73 1 0 3.487752 -1.190354 2.168077 74 1 0 4.677001 3.372815 0.892560 75 8 0 5.312636 1.542054 1.351359 76 8 0 4.239370 2.982594 2.884189 77 1 0 5.056956 3.444919 3.130513 78 8 0 1.959759 3.085350 1.330921 79 1 0 2.125548 3.487221 2.202390 80 8 0 1.305166 0.312982 1.630974 81 1 0 0.658372 0.689008 2.257277 82 6 0 6.158364 -0.704285 1.736767 83 8 0 7.272475 -0.143462 1.266040 84 8 0 6.015940 -1.883628 1.979272 85 6 0 8.377289 -1.047805 1.052373 86 1 0 8.107935 -1.808784 0.315969 87 1 0 9.191972 -0.425146 0.684800 88 1 0 8.653768 -1.537227 1.989081 89 6 0 -2.313685 3.874873 -2.588987 90 1 0 -1.728863 4.442472 -1.864184 91 1 0 -1.969304 4.079452 -3.604440 92 1 0 -3.373940 4.120252 -2.505719 93 19 0 -0.230971 1.859686 -0.219457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0799933 0.0379086 0.0346830 Leave Link 202 at Thu Oct 23 13:05:10 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9447.4868500687 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:05:10 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 779 796 808 811 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:05:13 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:05:13 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.009396 0.008141 -0.001844 Rot= 1.000000 0.000205 -0.000153 -0.000041 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84369153207 Leave Link 401 at Thu Oct 23 13:05:33 2014, MaxMem= 1048576000 cpu: 162.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04901870439 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04901870439 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.911 Goal= None Shift= 0.000 GapD= 0.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.32D-04 MaxDP=2.46D-02 OVMax= 2.02D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.32D-04 CP: 1.00D+00 E= -3496.07242499777 Delta-E= -0.023406293385 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07242499777 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.355D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.354D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.70D-05 MaxDP=5.37D-03 DE=-2.34D-02 OVMax= 4.60D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.61D-05 CP: 1.00D+00 1.04D+00 E= -3496.07225307667 Delta-E= 0.000171921096 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07242499777 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 3.26D-01 WtEn= 6.74D-01 Coeff-Com: -0.468D-01 0.633D+00 0.414D+00 Coeff-En: 0.000D+00 0.590D+00 0.410D+00 Coeff: -0.152D-01 0.604D+00 0.411D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=3.72D-03 DE= 1.72D-04 OVMax= 3.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.07D+00 4.21D-01 E= -3496.07286120668 Delta-E= -0.000608130005 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07286120668 IErMin= 4 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 4.32D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.187D-01 0.205D+00 0.228D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.187D-01 0.205D+00 0.228D+00 0.586D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=1.35D-03 DE=-6.08D-04 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.03D-06 CP: 1.00D+00 1.07D+00 4.77D-01 6.50D-01 E= -3496.07288834488 Delta-E= -0.000027138196 Rises=F Damp=F DIIS: error= 9.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07288834488 IErMin= 5 ErrMin= 9.05D-05 ErrMax= 9.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 4.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.621D-01 0.105D+00 0.396D+00 0.444D+00 Coeff: -0.661D-02 0.621D-01 0.105D+00 0.396D+00 0.444D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=5.44D-04 DE=-2.71D-05 OVMax= 5.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.07D+00 4.85D-01 7.47D-01 5.84D-01 E= -3496.07289637403 Delta-E= -0.000008029157 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07289637403 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.589D-02 0.266D-01 0.131D+00 0.217D+00 0.620D+00 Coeff: -0.113D-02 0.589D-02 0.266D-01 0.131D+00 0.217D+00 0.620D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=1.06D-04 DE=-8.03D-06 OVMax= 9.78D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.07D+00 4.90D-01 7.62D-01 6.19D-01 CP: 6.99D-01 E= -3496.07289665177 Delta-E= -0.000000277734 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07289665177 IErMin= 7 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.616D-02 0.931D-04 0.166D-01 0.569D-01 0.314D+00 Coeff-Com: 0.619D+00 Coeff: 0.303D-03-0.616D-02 0.931D-04 0.166D-01 0.569D-01 0.314D+00 Coeff: 0.619D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=2.59D-05 DE=-2.78D-07 OVMax= 3.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.07D+00 4.89D-01 7.63D-01 6.30D-01 CP: 7.66D-01 6.81D-01 E= -3496.07289668679 Delta-E= -0.000000035021 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07289668679 IErMin= 8 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-09 BMatP= 4.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.400D-02-0.182D-02-0.458D-03 0.165D-01 0.130D+00 Coeff-Com: 0.362D+00 0.497D+00 Coeff: 0.252D-03-0.400D-02-0.182D-02-0.458D-03 0.165D-01 0.130D+00 Coeff: 0.362D+00 0.497D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.26D-05 DE=-3.50D-08 OVMax= 1.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 1.00D+00 1.07D+00 4.89D-01 7.64D-01 6.32D-01 CP: 7.76D-01 7.13D-01 6.40D-01 E= -3496.07289669149 Delta-E= -0.000000004700 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07289669149 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.139D-02-0.102D-02-0.292D-02 0.108D-02 0.270D-01 Coeff-Com: 0.122D+00 0.318D+00 0.537D+00 Coeff: 0.101D-03-0.139D-02-0.102D-02-0.292D-02 0.108D-02 0.270D-01 Coeff: 0.122D+00 0.318D+00 0.537D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=5.31D-06 DE=-4.70D-09 OVMax= 7.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.07D+00 4.90D-01 7.64D-01 6.33D-01 CP: 7.76D-01 7.32D-01 7.10D-01 6.91D-01 E= -3496.07289669272 Delta-E= -0.000000001228 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07289669272 IErMin=10 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-04-0.222D-03-0.309D-03-0.164D-02-0.169D-02-0.345D-02 Coeff-Com: 0.188D-01 0.115D+00 0.308D+00 0.566D+00 Coeff: 0.231D-04-0.222D-03-0.309D-03-0.164D-02-0.169D-02-0.345D-02 Coeff: 0.188D-01 0.115D+00 0.308D+00 0.566D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.27D-06 DE=-1.23D-09 OVMax= 2.40D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.88D-09 CP: 1.00D+00 1.07D+00 4.90D-01 7.64D-01 6.33D-01 CP: 7.76D-01 7.35D-01 7.28D-01 7.45D-01 7.01D-01 E= -3496.07289669305 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07289669305 IErMin=11 ErrMin= 7.95D-08 ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-05 0.385D-04-0.541D-04-0.600D-03-0.107D-02-0.504D-02 Coeff-Com: -0.308D-02 0.299D-01 0.114D+00 0.317D+00 0.549D+00 Coeff: 0.144D-05 0.385D-04-0.541D-04-0.600D-03-0.107D-02-0.504D-02 Coeff: -0.308D-02 0.299D-01 0.114D+00 0.317D+00 0.549D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=9.12D-07 DE=-3.29D-10 OVMax= 1.88D-06 SCF Done: E(RB3LYP) = -3496.07289669 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0075 KE= 3.470011255121D+03 PE=-2.706689189452D+04 EE= 1.065332089264D+04 Leave Link 502 at Thu Oct 23 13:11:19 2014, MaxMem= 1048576000 cpu: 2755.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:11:20 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:11:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:12:57 2014, MaxMem= 1048576000 cpu: 774.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.24144708D-01 1.83548834D-01 1.35252043D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179859 0.000426859 -0.000012459 2 6 0.001405561 -0.000954084 0.000745218 3 6 0.000343106 -0.000673699 -0.000539447 4 6 0.000022827 -0.000759125 0.000470602 5 6 -0.000265827 -0.000058159 0.000160075 6 1 -0.000077801 0.000012919 0.000100363 7 1 -0.000015687 0.000158006 -0.000100294 8 1 -0.000087566 -0.000129611 -0.000182540 9 1 -0.000251493 -0.000053569 -0.000052295 10 8 -0.000934792 0.000624524 -0.000242573 11 8 -0.001221458 0.003327978 -0.000829603 12 8 0.000278730 0.000290409 -0.000086570 13 1 -0.000287058 -0.000141809 0.000196626 14 8 -0.000104945 0.000484929 -0.000527720 15 1 0.000140293 0.000025707 0.000315101 16 6 0.000367226 -0.000783080 -0.001067230 17 8 0.000201829 0.000244720 0.000186195 18 8 0.000275377 -0.000063509 -0.000084838 19 6 -0.000252938 -0.000206944 0.000596729 20 1 0.000109695 0.000038777 0.000006788 21 1 0.000034209 0.000052770 -0.000112274 22 1 0.000059818 0.000029506 -0.000085541 23 6 -0.000802503 0.000510762 -0.000064655 24 6 -0.000950253 0.001035512 0.000054627 25 6 0.000396863 0.000020504 -0.000127512 26 6 -0.000365181 0.000308705 0.000248156 27 6 0.000882921 -0.002261470 0.000396374 28 1 -0.000102975 0.000082707 0.000324498 29 1 -0.000210905 -0.000083478 0.000050635 30 1 -0.000024166 -0.000018421 -0.000030349 31 1 -0.000168662 -0.000029688 0.000059002 32 1 -0.000054951 -0.000130230 0.000106765 33 8 0.001146046 -0.001243651 -0.000495177 34 8 0.000907858 -0.000773891 0.000235692 35 8 -0.000343182 0.000111590 0.000316431 36 1 0.000137348 -0.000247673 -0.000362783 37 8 0.000242607 -0.000416116 -0.000145862 38 1 -0.000043237 0.000094253 0.000088332 39 6 0.000149708 -0.000272295 0.000152064 40 8 0.000147698 -0.000223848 -0.000015299 41 8 -0.000077554 0.000253634 -0.000088366 42 6 -0.000125323 -0.000945311 -0.000422465 43 6 -0.000517319 -0.000505954 -0.000159662 44 6 0.000154046 -0.000278130 -0.000458093 45 6 -0.000203236 -0.000800653 0.000882390 46 6 0.000011025 0.000850664 0.000134395 47 1 -0.000017430 -0.000043055 0.000040920 48 1 -0.000004276 0.000051706 0.000181038 49 1 -0.000282866 0.000263198 -0.000358341 50 1 -0.000060380 -0.000108050 0.000033572 51 1 -0.000041567 0.000126905 -0.000171696 52 8 0.000346045 0.000577538 0.000710001 53 8 -0.000197024 0.000851987 -0.000246804 54 8 0.000071525 0.000058618 -0.000092298 55 1 -0.000091877 -0.000050844 -0.000048729 56 8 0.000177004 0.000901185 -0.000851152 57 1 0.000057375 0.000031581 0.000640531 58 6 -0.000684751 0.000281581 0.002281214 59 8 0.000534146 -0.000334335 -0.001586933 60 8 0.000733819 0.000376564 -0.000999892 61 6 -0.000218740 0.000294828 0.000156493 62 1 -0.000021287 0.000052679 0.000000386 63 1 0.000031668 -0.000047971 0.000108160 64 1 0.000002473 -0.000063806 -0.000001133 65 6 -0.000146109 -0.000366059 -0.000000355 66 6 -0.000200896 -0.000202575 0.000070540 67 6 -0.000189067 0.000259818 0.000135469 68 6 -0.000580462 0.000210569 -0.000172764 69 6 0.000519243 -0.000222184 0.000030931 70 1 -0.000050884 -0.000031867 0.000059857 71 1 0.000108514 0.000178589 -0.000214910 72 1 -0.000149661 0.000023257 0.000027697 73 1 0.000089151 -0.000026868 0.000122139 74 1 0.000003885 -0.000021760 -0.000048910 75 8 0.000273702 -0.000003252 -0.000082924 76 8 0.000141329 0.000166437 0.000045708 77 1 -0.000038238 0.000000101 -0.000006806 78 8 0.000284705 -0.000190015 -0.000037609 79 1 -0.000023481 0.000056133 -0.000082776 80 8 -0.000035970 0.000029706 0.000460104 81 1 -0.000154573 0.000196815 -0.000185759 82 6 -0.000149016 0.000268936 -0.000527429 83 8 -0.000113003 0.000152764 0.000291288 84 8 -0.000020604 -0.000131483 0.000139032 85 6 0.000263544 -0.000223427 -0.000066147 86 1 0.000019307 0.000035925 0.000010457 87 1 -0.000045394 0.000036199 -0.000015264 88 1 -0.000038123 0.000041432 0.000015761 89 6 -0.000245518 0.000499295 -0.000292543 90 1 -0.000064013 0.000025312 0.000054151 91 1 -0.000052764 -0.000059258 -0.000041258 92 1 0.000079227 0.000043154 0.000087914 93 19 0.000435396 -0.000897040 0.000895618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003327978 RMS 0.000473352 Leave Link 716 at Thu Oct 23 13:12:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006284492 RMS 0.000532288 Search for a local minimum. Step number 70 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53229D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 DE= -1.46D-04 DEPred=-3.53D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 5.95D-01 DXMaxT set to 1.41D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 ITU= 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00100 0.00167 0.00274 0.00316 0.00354 Eigenvalues --- 0.00379 0.00384 0.00444 0.00482 0.00552 Eigenvalues --- 0.00577 0.00686 0.00883 0.01019 0.01051 Eigenvalues --- 0.01128 0.01234 0.01313 0.01448 0.01501 Eigenvalues --- 0.01508 0.01530 0.01536 0.01555 0.01574 Eigenvalues --- 0.01610 0.01641 0.01710 0.01716 0.01823 Eigenvalues --- 0.01927 0.02024 0.02057 0.02187 0.02233 Eigenvalues --- 0.02359 0.02508 0.02787 0.02825 0.02955 Eigenvalues --- 0.03186 0.03415 0.03550 0.03589 0.03745 Eigenvalues --- 0.03778 0.03910 0.04080 0.04216 0.04331 Eigenvalues --- 0.04396 0.04471 0.04519 0.04566 0.04749 Eigenvalues --- 0.04827 0.04926 0.04933 0.04985 0.05084 Eigenvalues --- 0.05124 0.05275 0.05335 0.05374 0.05467 Eigenvalues --- 0.05609 0.05720 0.05748 0.05837 0.05935 Eigenvalues --- 0.05997 0.06131 0.06206 0.06280 0.06404 Eigenvalues --- 0.06544 0.06556 0.06617 0.06700 0.06792 Eigenvalues --- 0.06897 0.07110 0.07191 0.07292 0.07431 Eigenvalues --- 0.07535 0.07579 0.07719 0.07773 0.07908 Eigenvalues --- 0.08195 0.08271 0.08577 0.09003 0.09122 Eigenvalues --- 0.09462 0.09543 0.10042 0.10185 0.10228 Eigenvalues --- 0.10295 0.10339 0.10377 0.10391 0.10773 Eigenvalues --- 0.10776 0.10819 0.10913 0.11502 0.12092 Eigenvalues --- 0.12285 0.12840 0.13572 0.14306 0.15029 Eigenvalues --- 0.15093 0.15419 0.15624 0.15646 0.15841 Eigenvalues --- 0.15889 0.15934 0.15955 0.15972 0.15984 Eigenvalues --- 0.15996 0.16001 0.16008 0.16017 0.16026 Eigenvalues --- 0.16027 0.16045 0.16088 0.16116 0.16143 Eigenvalues --- 0.16240 0.16328 0.16539 0.16686 0.16914 Eigenvalues --- 0.17516 0.17731 0.18098 0.18556 0.18958 Eigenvalues --- 0.19268 0.19458 0.19782 0.19862 0.20145 Eigenvalues --- 0.20724 0.21246 0.21360 0.21968 0.22532 Eigenvalues --- 0.23339 0.23521 0.23778 0.24100 0.24176 Eigenvalues --- 0.24554 0.24726 0.24807 0.24937 0.24985 Eigenvalues --- 0.25034 0.25224 0.25540 0.25792 0.25995 Eigenvalues --- 0.26085 0.26375 0.26615 0.26654 0.26770 Eigenvalues --- 0.26844 0.27042 0.27636 0.28092 0.28624 Eigenvalues --- 0.28798 0.29393 0.29428 0.29649 0.30820 Eigenvalues --- 0.31116 0.31235 0.31366 0.31478 0.31498 Eigenvalues --- 0.31560 0.31604 0.31648 0.31659 0.31717 Eigenvalues --- 0.31737 0.31784 0.31913 0.31937 0.31993 Eigenvalues --- 0.32061 0.32089 0.32139 0.32407 0.32517 Eigenvalues --- 0.33341 0.33402 0.33569 0.33961 0.34056 Eigenvalues --- 0.34129 0.34163 0.34191 0.34223 0.34239 Eigenvalues --- 0.34373 0.34386 0.34461 0.35150 0.36858 Eigenvalues --- 0.37081 0.38460 0.38825 0.39615 0.40199 Eigenvalues --- 0.40723 0.41121 0.41542 0.41765 0.42526 Eigenvalues --- 0.42690 0.43186 0.43275 0.43531 0.43814 Eigenvalues --- 0.44090 0.44322 0.44367 0.44496 0.44900 Eigenvalues --- 0.45402 0.45713 0.45768 0.45923 0.46043 Eigenvalues --- 0.46775 0.48103 0.49364 0.51065 0.52069 Eigenvalues --- 0.52553 0.52984 0.54305 0.55975 0.56417 Eigenvalues --- 0.56933 0.57648 0.57707 0.57821 0.57896 Eigenvalues --- 0.58020 0.58222 0.59414 0.69068 0.78680 Eigenvalues --- 0.90962 0.97425 0.98285 0.99334 1.01461 Eigenvalues --- 1.67669 2.14025 4.75070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.86685476D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.32D-04 SmlDif= 1.00D-05 RMS Error= 0.1020198837D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.67181 0.29101 -0.86055 -0.00721 0.90495 Iteration 1 RMS(Cart)= 0.05431025 RMS(Int)= 0.00118094 Iteration 2 RMS(Cart)= 0.00820683 RMS(Int)= 0.00033261 Iteration 3 RMS(Cart)= 0.00004318 RMS(Int)= 0.00033252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033252 ITry= 1 IFail=0 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53465 0.00036 -0.00022 0.00001 -0.00022 2.53443 R2 2.57689 -0.00086 0.00126 -0.00074 0.00050 2.57740 R3 2.83091 0.00030 -0.00006 0.00027 0.00021 2.83112 R4 2.89809 -0.00043 -0.00311 0.00067 -0.00243 2.89566 R5 2.06333 0.00005 -0.00051 -0.00021 -0.00072 2.06261 R6 2.76126 -0.00127 -0.00808 -0.00050 -0.00860 2.75266 R7 2.62030 0.00022 0.00763 0.00012 0.00776 2.62805 R8 2.89634 0.00026 0.00216 -0.00036 0.00182 2.89817 R9 2.08152 0.00000 -0.00003 0.00007 0.00004 2.08155 R10 2.66706 0.00015 0.00122 0.00020 0.00142 2.66848 R11 2.83459 0.00029 0.00152 -0.00025 0.00128 2.83587 R12 2.07568 0.00006 -0.00013 0.00009 -0.00004 2.07564 R13 2.70319 -0.00053 -0.00177 0.00004 -0.00174 2.70145 R14 2.04602 -0.00019 -0.00013 -0.00024 -0.00037 2.04565 R15 2.71233 0.00005 0.00457 0.00094 0.00551 2.71784 R16 1.83761 -0.00028 -0.00067 0.00007 -0.00060 1.83701 R17 1.83668 -0.00021 -0.00055 -0.00006 -0.00060 1.83607 R18 2.51840 0.00051 -0.00227 0.00144 -0.00083 2.51757 R19 2.31678 0.00017 0.00054 -0.00011 0.00043 2.31720 R20 2.73137 0.00028 -0.00012 -0.00009 -0.00020 2.73117 R21 2.06413 -0.00005 -0.00005 0.00014 0.00009 2.06422 R22 2.06074 0.00003 0.00002 -0.00004 -0.00001 2.06073 R23 2.06105 0.00000 0.00003 -0.00001 0.00001 2.06107 R24 2.89901 -0.00019 0.00100 0.00189 0.00242 2.90143 R25 2.07581 -0.00035 -0.00063 -0.00010 -0.00073 2.07508 R26 2.67853 0.00097 0.00220 0.00035 0.00268 2.68121 R27 2.88520 0.00031 0.00243 -0.00037 0.00207 2.88726 R28 2.95840 0.00036 -0.01246 0.00117 -0.01093 2.94747 R29 2.06072 0.00010 0.00276 -0.00052 0.00224 2.06296 R30 2.70515 -0.00021 -0.00040 0.00033 0.00044 2.70559 R31 2.64270 0.00071 -0.00175 0.00013 -0.00162 2.64108 R32 2.93350 -0.00001 0.00041 0.00005 0.00038 2.93388 R33 2.07895 0.00013 0.00022 0.00017 0.00039 2.07934 R34 2.67471 0.00002 0.00042 0.00000 0.00042 2.67513 R35 2.89588 -0.00017 0.00052 -0.00019 -0.00008 2.89580 R36 2.07760 0.00003 0.00024 0.00004 0.00028 2.07788 R37 2.68056 -0.00003 0.00040 -0.00018 0.00023 2.68079 R38 2.06481 0.00007 0.00084 0.00007 0.00091 2.06572 R39 2.71155 -0.00065 0.00515 -0.00179 0.00336 2.71490 R40 1.85357 0.00005 -0.00030 0.00002 -0.00029 1.85329 R41 1.83484 -0.00012 -0.00024 0.00005 -0.00019 1.83464 R42 2.55276 0.00001 -0.00240 0.00030 -0.00210 2.55066 R43 2.28113 0.00018 0.00079 0.00008 0.00087 2.28200 R44 2.73690 0.00058 0.00093 0.00013 0.00105 2.73795 R45 2.91718 -0.00006 -0.00135 -0.00118 -0.00252 2.91466 R46 2.08318 -0.00003 -0.00075 0.00004 -0.00071 2.08246 R47 2.68915 -0.00039 -0.00095 0.00031 -0.00064 2.68850 R48 2.89159 -0.00102 0.00150 -0.00054 0.00096 2.89255 R49 2.90367 0.00057 0.00255 -0.00061 0.00193 2.90560 R50 2.05401 -0.00011 -0.00017 0.00023 0.00006 2.05407 R51 2.73479 -0.00135 -0.00094 -0.00044 -0.00138 2.73341 R52 2.65577 -0.00012 -0.00001 0.00099 0.00098 2.65675 R53 2.94872 0.00008 -0.00022 0.00011 -0.00010 2.94862 R54 2.07881 0.00008 0.00091 0.00002 0.00093 2.07974 R55 2.68361 0.00007 -0.00149 0.00063 -0.00085 2.68275 R56 2.90472 -0.00042 -0.00262 0.00025 -0.00236 2.90237 R57 2.07276 0.00014 0.00092 0.00003 0.00096 2.07372 R58 2.70136 -0.00093 -0.00276 -0.00057 -0.00333 2.69803 R59 2.05896 0.00003 -0.00047 0.00014 -0.00033 2.05863 R60 2.71737 0.00004 0.00132 0.00012 0.00144 2.71881 R61 1.83941 -0.00011 0.00006 0.00003 0.00009 1.83950 R62 1.83341 -0.00016 0.00018 -0.00013 0.00005 1.83346 R63 2.58529 -0.00045 0.00367 -0.00033 0.00334 2.58862 R64 2.27686 0.00013 -0.00195 0.00035 -0.00160 2.27526 R65 6.48126 0.00036 0.02519 -0.02301 0.00218 6.48345 R66 2.74226 -0.00013 -0.00212 0.00045 -0.00168 2.74058 R67 2.06702 0.00000 0.00020 -0.00013 0.00007 2.06709 R68 2.06075 0.00001 0.00024 -0.00004 0.00020 2.06095 R69 2.06146 0.00004 0.00123 -0.00040 0.00083 2.06229 R70 2.90785 -0.00028 -0.00073 -0.00009 -0.00082 2.90702 R71 2.07890 0.00006 0.00047 0.00027 0.00074 2.07964 R72 2.69418 -0.00004 -0.00014 0.00029 0.00014 2.69432 R73 2.89282 -0.00014 0.00020 -0.00051 -0.00031 2.89252 R74 2.90011 0.00004 -0.00026 -0.00006 -0.00033 2.89978 R75 2.07023 0.00001 0.00007 0.00005 0.00012 2.07034 R76 2.66489 0.00000 0.00007 0.00000 0.00007 2.66497 R77 2.67485 0.00008 0.00047 0.00001 0.00048 2.67533 R78 2.90248 0.00040 0.00015 0.00059 0.00074 2.90322 R79 2.05940 0.00017 -0.00008 0.00014 0.00006 2.05946 R80 2.69613 -0.00029 -0.00047 -0.00053 -0.00100 2.69513 R81 2.90682 0.00104 -0.00039 0.00088 0.00049 2.90731 R82 2.07492 0.00002 0.00033 0.00004 0.00037 2.07529 R83 2.69123 0.00004 -0.00118 0.00020 -0.00097 2.69026 R84 2.07073 0.00007 0.00001 -0.00003 -0.00002 2.07072 R85 1.83495 -0.00003 -0.00007 -0.00004 -0.00011 1.83484 R86 1.84037 -0.00005 -0.00005 0.00002 -0.00003 1.84034 R87 1.84381 0.00006 0.00106 -0.00024 0.00082 1.84463 R88 2.51933 0.00000 -0.00007 -0.00006 -0.00013 2.51920 R89 2.29113 0.00016 0.00018 0.00015 0.00033 2.29146 R90 2.72809 0.00024 0.00089 -0.00008 0.00081 2.72890 R91 2.06485 -0.00003 -0.00016 -0.00004 -0.00020 2.06465 R92 2.05843 -0.00001 -0.00008 0.00001 -0.00007 2.05837 R93 2.06439 -0.00001 -0.00009 0.00004 -0.00004 2.06434 R94 2.06104 0.00002 -0.00044 0.00007 -0.00038 2.06066 R95 2.06283 0.00001 -0.00014 0.00002 -0.00012 2.06271 R96 2.06256 -0.00006 0.00027 -0.00009 0.00018 2.06274 A1 2.18538 -0.00027 -0.00326 0.00000 -0.00343 2.18195 A2 2.16148 0.00174 0.01108 0.00045 0.01162 2.17311 A3 1.93166 -0.00144 -0.00814 0.00003 -0.00803 1.92363 A4 1.93834 -0.00008 -0.00144 -0.00097 -0.00236 1.93599 A5 1.93713 0.00015 0.00001 0.00067 0.00045 1.93758 A6 1.85735 0.00134 0.01405 -0.00070 0.01350 1.87085 A7 1.88269 -0.00002 0.00753 0.00002 0.00759 1.89028 A8 1.97360 -0.00029 0.00002 -0.00099 -0.00090 1.97269 A9 1.87443 -0.00113 -0.02108 0.00209 -0.01902 1.85540 A10 1.93114 -0.00019 -0.00117 -0.00010 -0.00141 1.92973 A11 1.86008 0.00019 0.00380 -0.00004 0.00381 1.86389 A12 1.93687 0.00006 -0.00095 0.00114 0.00023 1.93710 A13 1.90648 0.00013 -0.00156 -0.00051 -0.00205 1.90443 A14 1.87978 -0.00015 -0.00076 -0.00023 -0.00093 1.87886 A15 1.94994 -0.00004 0.00059 -0.00028 0.00028 1.95022 A16 1.92549 -0.00002 0.00032 0.00049 0.00077 1.92626 A17 1.88038 -0.00003 -0.00139 0.00005 -0.00128 1.87910 A18 1.94331 -0.00008 -0.00069 -0.00038 -0.00110 1.94220 A19 1.90970 -0.00002 -0.00157 0.00013 -0.00142 1.90829 A20 1.86305 0.00010 0.00177 -0.00011 0.00167 1.86472 A21 1.94222 0.00005 0.00155 -0.00017 0.00137 1.94359 A22 2.11872 -0.00025 -0.00155 0.00003 -0.00164 2.11708 A23 2.09772 0.00023 0.00150 0.00036 0.00192 2.09965 A24 2.06673 0.00002 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3.00857 -0.00035 0.02108 -0.00145 0.02018 3.02874 D108 -1.24739 0.00003 0.02993 -0.00457 0.02540 -1.22199 D109 -1.17155 -0.00004 0.00201 0.01728 0.01961 -1.15194 D110 2.83960 0.00007 0.00445 0.01433 0.01837 2.85797 D111 0.86003 0.00003 0.00595 0.01563 0.02166 0.88169 D112 1.80549 0.00074 0.02177 0.00406 0.02584 1.83133 D113 -2.50667 0.00043 0.02543 0.00285 0.02826 -2.47840 D114 -0.37421 0.00050 0.02660 0.00336 0.02996 -0.34425 D115 3.08457 0.00017 0.00359 0.00410 0.00768 3.09225 D116 -0.05775 0.00016 0.00116 0.00406 0.00522 -0.05253 D117 3.10781 0.00000 0.02180 0.00449 0.02629 3.13410 D118 -1.09228 0.00009 0.02194 0.00485 0.02679 -1.06549 D119 1.01885 0.00010 0.02111 0.00532 0.02643 1.04527 D120 2.76062 -0.00018 0.00277 -0.00176 0.00100 2.76162 D121 0.78562 0.00045 -0.00193 -0.00006 -0.00198 0.78364 D122 -1.33796 -0.00004 -0.00354 -0.00140 -0.00496 -1.34292 D123 0.68269 -0.00065 0.00292 -0.00227 0.00067 0.68335 D124 -1.29231 -0.00003 -0.00177 -0.00057 -0.00232 -1.29463 D125 2.86729 -0.00052 -0.00338 -0.00191 -0.00529 2.86200 D126 -1.48036 0.00100 -0.00345 0.00286 -0.00059 -1.48095 D127 2.82783 0.00162 -0.00814 0.00455 -0.00358 2.82426 D128 0.70425 0.00113 -0.00975 0.00321 -0.00655 0.69770 D129 0.69461 -0.00014 0.00580 0.00564 0.01144 0.70604 D130 -1.35448 -0.00024 0.00604 0.00589 0.01193 -1.34255 D131 2.88903 -0.00002 0.00920 0.00460 0.01379 2.90282 D132 2.52067 -0.00038 -0.06872 0.01036 -0.05834 2.46233 D133 -0.58248 -0.00038 -0.07842 0.00508 -0.07338 -0.65586 D134 1.53911 -0.00081 -0.02199 0.00161 -0.02041 1.51870 D135 -1.70895 0.00030 -0.07210 0.01329 -0.05878 -1.76772 D136 1.47110 0.00030 -0.08180 0.00802 -0.07382 1.39728 D137 -2.69050 -0.00012 -0.02537 0.00454 -0.02085 -2.71135 D138 0.37088 0.00004 -0.07243 0.01374 -0.05863 0.31225 D139 -2.73227 0.00005 -0.08213 0.00846 -0.07367 -2.80594 D140 -0.61068 -0.00038 -0.02570 0.00499 -0.02071 -0.63139 D141 1.17528 -0.00014 0.00887 -0.00328 0.00560 1.18088 D142 -0.90693 -0.00015 0.00778 -0.00282 0.00496 -0.90197 D143 -3.02530 -0.00021 0.01003 -0.00352 0.00650 -3.01880 D144 -0.93267 -0.00013 0.00808 -0.00278 0.00532 -0.92735 D145 -3.01487 -0.00014 0.00699 -0.00232 0.00468 -3.01019 D146 1.14993 -0.00020 0.00924 -0.00302 0.00622 1.15615 D147 -2.97522 0.00026 0.00748 0.00083 0.00833 -2.96689 D148 1.22576 0.00025 0.00639 0.00128 0.00768 1.23344 D149 -0.89262 0.00019 0.00864 0.00059 0.00922 -0.88339 D150 0.40092 0.00016 -0.00970 -0.00357 -0.01327 0.38765 D151 -1.72684 -0.00005 -0.00974 -0.00357 -0.01329 -1.74013 D152 2.47941 0.00074 -0.00968 -0.00426 -0.01394 2.46547 D153 -2.29841 -0.00094 0.00214 0.00364 0.00576 -2.29265 D154 -0.17142 -0.00033 -0.00035 0.00694 0.00659 -0.16483 D155 1.87632 -0.00119 -0.00084 0.00606 0.00524 1.88157 D156 0.30669 -0.00011 -0.00314 0.00735 0.00420 0.31089 D157 2.35789 -0.00010 -0.00647 0.00705 0.00057 2.35846 D158 -1.80878 0.00026 -0.00219 0.00827 0.00607 -1.80271 D159 2.37696 -0.00020 -0.00522 0.00678 0.00156 2.37852 D160 -1.85502 -0.00019 -0.00856 0.00648 -0.00208 -1.85710 D161 0.26149 0.00017 -0.00428 0.00770 0.00343 0.26491 D162 -1.81011 -0.00013 -0.00483 0.00793 0.00309 -1.80701 D163 0.24110 -0.00011 -0.00817 0.00763 -0.00054 0.24056 D164 2.35761 0.00024 -0.00389 0.00885 0.00496 2.36257 D165 0.83993 0.00007 -0.00786 0.00256 -0.00529 0.83464 D166 2.98165 -0.00011 -0.00610 0.00154 -0.00457 2.97707 D167 -1.23687 0.00004 -0.00394 0.00233 -0.00161 -1.23848 D168 -1.31281 0.00037 -0.00152 -0.00354 -0.00507 -1.31788 D169 0.71323 -0.00026 -0.00044 -0.00522 -0.00569 0.70754 D170 2.83461 0.00032 0.00008 -0.00377 -0.00370 2.83091 D171 2.94598 0.00020 -0.00045 -0.00384 -0.00428 2.94170 D172 -1.31117 -0.00043 0.00064 -0.00552 -0.00490 -1.31607 D173 0.81022 0.00015 0.00116 -0.00407 -0.00291 0.80730 D174 0.85476 0.00014 0.00262 -0.00457 -0.00195 0.85282 D175 2.88080 -0.00049 0.00370 -0.00625 -0.00256 2.87823 D176 -1.28100 0.00009 0.00422 -0.00480 -0.00058 -1.28158 D177 -1.45394 0.00009 0.07568 -0.00147 0.07422 -1.37973 D178 2.68379 0.00042 0.07490 -0.00116 0.07375 2.75754 D179 0.61622 0.00049 0.08043 -0.00074 0.07968 0.69590 D180 -3.07595 -0.00064 0.01821 -0.00881 0.00941 -3.06655 D181 -1.01921 -0.00067 0.01823 -0.01030 0.00793 -1.01128 D182 1.15280 -0.00049 0.01955 -0.01009 0.00945 1.16225 D183 0.97091 0.00102 0.07759 -0.00983 0.06731 1.03822 D184 -2.20862 0.00105 0.08709 -0.00454 0.08208 -2.12654 D185 2.27627 -0.00228 0.01977 -0.00489 0.01581 2.29208 D186 1.22927 0.00012 0.00302 0.01056 0.01359 1.24286 D187 -3.00429 0.00018 0.00700 0.01030 0.01729 -2.98701 D188 -0.91478 0.00011 0.00492 0.00996 0.01487 -0.89990 D189 -3.03440 -0.00018 0.00207 -0.00102 0.00105 -3.03336 D190 1.10475 0.00018 0.00068 0.00231 0.00299 1.10774 D191 -0.97683 -0.00005 0.00103 0.00071 0.00174 -0.97509 D192 1.14031 -0.00029 0.00227 -0.00156 0.00072 1.14103 D193 -1.00372 0.00006 0.00089 0.00177 0.00267 -1.00105 D194 -3.08530 -0.00017 0.00124 0.00017 0.00141 -3.08389 D195 -1.01607 -0.00013 0.00221 -0.00053 0.00167 -1.01439 D196 3.12308 0.00022 0.00083 0.00280 0.00362 3.12670 D197 1.04151 -0.00001 0.00118 0.00119 0.00237 1.04387 D198 0.99145 -0.00008 -0.00291 -0.00395 -0.00687 0.98458 D199 -1.09570 -0.00004 -0.00204 -0.00463 -0.00667 -1.10236 D200 -3.13715 0.00001 -0.00125 -0.00338 -0.00463 3.14140 D201 2.45690 0.00018 0.02884 0.02532 0.05415 2.51105 D202 -0.72312 -0.00002 0.02526 0.02160 0.04685 -0.67627 D203 -1.79173 0.00013 0.02826 0.02589 0.05415 -1.73758 D204 1.31143 -0.00007 0.02468 0.02218 0.04686 1.35828 D205 0.28791 0.00017 0.02757 0.02473 0.05231 0.34021 D206 -2.89212 -0.00003 0.02399 0.02101 0.04501 -2.84711 D207 2.98676 0.00003 -0.00017 0.00158 0.00141 2.98817 D208 0.92973 -0.00009 -0.00048 0.00171 0.00123 0.93096 D209 -1.10961 0.00006 0.00010 0.00272 0.00281 -1.10680 D210 0.95853 0.00013 0.00024 0.00256 0.00279 0.96133 D211 -1.09850 0.00001 -0.00007 0.00269 0.00262 -1.09589 D212 -3.13785 0.00016 0.00050 0.00370 0.00420 -3.13364 D213 -1.19686 0.00000 -0.00056 0.00214 0.00158 -1.19528 D214 3.02930 -0.00011 -0.00087 0.00227 0.00140 3.03069 D215 0.98995 0.00004 -0.00030 0.00328 0.00298 0.99293 D216 -0.95444 0.00003 0.00233 0.00187 0.00421 -0.95023 D217 -3.05146 0.00011 0.00281 0.00255 0.00537 -3.04609 D218 1.12099 0.00022 0.00385 0.00219 0.00603 1.12702 D219 -2.96618 0.00006 -0.00065 0.00006 -0.00059 -2.96677 D220 -0.86411 0.00004 -0.00085 0.00025 -0.00059 -0.86470 D221 1.18310 -0.00008 -0.00168 0.00008 -0.00159 1.18152 D222 -1.02380 0.00007 -0.00248 -0.00454 -0.00702 -1.03082 D223 0.99666 0.00003 -0.00399 -0.00315 -0.00714 0.98952 D224 3.11202 -0.00016 -0.00466 -0.00304 -0.00769 3.10433 D225 1.03402 0.00006 -0.00358 -0.00613 -0.00971 1.02430 D226 3.05447 0.00002 -0.00508 -0.00475 -0.00983 3.04464 D227 -1.11335 -0.00018 -0.00575 -0.00464 -0.01038 -1.12373 D228 3.07788 0.00010 -0.00317 -0.00604 -0.00921 3.06867 D229 -1.18485 0.00006 -0.00468 -0.00465 -0.00933 -1.19418 D230 0.93051 -0.00014 -0.00535 -0.00454 -0.00988 0.92063 D231 -0.79362 -0.00003 0.00104 -0.00018 0.00086 -0.79276 D232 1.36198 -0.00001 0.00073 0.00002 0.00075 1.36273 D233 -2.85566 0.00014 0.00204 0.00116 0.00320 -2.85246 D234 -1.01062 -0.00002 0.00172 0.00315 0.00487 -1.00576 D235 1.03359 -0.00007 0.00185 0.00232 0.00416 1.03775 D236 3.10576 -0.00015 0.00075 0.00320 0.00395 3.10972 D237 -3.05962 0.00008 0.00307 0.00277 0.00585 -3.05377 D238 -1.01540 0.00003 0.00320 0.00194 0.00514 -1.01027 D239 1.05677 -0.00006 0.00211 0.00282 0.00493 1.06170 D240 1.14151 0.00002 0.00580 0.00211 0.00791 1.14942 D241 -3.09746 -0.00003 0.00592 0.00128 0.00720 -3.09026 D242 -1.02529 -0.00011 0.00483 0.00216 0.00699 -1.01829 D243 -1.58987 0.00014 0.02009 0.00951 0.02960 -1.56028 D244 2.57199 0.00030 0.01806 0.01165 0.02972 2.60172 D245 0.52116 0.00005 0.02018 0.00981 0.02999 0.55115 D246 3.09227 -0.00013 -0.00160 -0.00262 -0.00421 3.08806 D247 -0.00913 0.00008 0.00212 0.00126 0.00337 -0.00575 D248 1.06604 0.00001 -0.00235 0.00051 -0.00183 1.06421 D249 -3.12958 -0.00001 -0.00240 0.00023 -0.00217 -3.13175 D250 -1.04058 -0.00002 -0.00247 0.00019 -0.00228 -1.04286 Item Value Threshold Converged? Maximum Force 0.006284 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.297607 0.001800 NO RMS Displacement 0.051779 0.001200 NO Predicted change in Energy=-1.179218D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:12:58 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348800 0.001517 2.184243 2 6 0 -4.411428 -0.484083 0.073187 3 6 0 -5.697510 0.067808 0.697211 4 6 0 -5.802505 -0.346468 2.170105 5 6 0 -4.494531 -0.121296 2.870490 6 1 0 -6.537506 -0.373354 0.137652 7 1 0 -6.577151 0.276597 2.637175 8 1 0 -4.493020 -0.060535 3.951292 9 1 0 -4.425451 -1.575279 0.052174 10 8 0 -3.240111 -0.056005 0.825899 11 8 0 -4.291803 0.082865 -1.191060 12 8 0 -5.719095 1.478838 0.646723 13 1 0 -5.512434 1.726472 -0.270311 14 8 0 -6.106366 -1.737537 2.297402 15 1 0 -7.049954 -1.859502 2.100451 16 6 0 -2.027758 0.357464 2.794690 17 8 0 -1.661436 -0.110957 3.986856 18 8 0 -1.255555 1.111301 2.212430 19 6 0 -2.254687 -1.245272 4.657821 20 1 0 -2.942754 -0.890013 5.428250 21 1 0 -2.776324 -1.899732 3.958718 22 1 0 -1.422662 -1.771091 5.127722 23 6 0 -2.549107 0.137245 -2.855126 24 6 0 -1.291451 -1.280001 -1.272846 25 6 0 -2.169416 -2.478043 -1.748921 26 6 0 -3.533866 -2.072955 -2.369053 27 6 0 -3.829103 -0.569375 -2.386452 28 1 0 -2.255539 -0.275778 -3.829300 29 1 0 -2.377976 -3.053592 -0.834593 30 1 0 -3.434695 -2.331792 -3.433111 31 1 0 -4.612310 -0.389035 -3.127399 32 1 0 -1.522372 -1.116536 -0.218474 33 8 0 -1.495076 -0.018258 -1.918146 34 8 0 0.077934 -1.559168 -1.261129 35 8 0 -1.528643 -3.300173 -2.706774 36 1 0 -0.717336 -3.676985 -2.304780 37 8 0 -4.640089 -2.754356 -1.799474 38 1 0 -4.561644 -3.695326 -2.025248 39 6 0 -2.839013 1.615339 -3.111230 40 8 0 -2.113156 2.474893 -2.365489 41 8 0 -3.663997 1.957321 -3.924068 42 6 0 1.735260 -0.380377 -2.601326 43 6 0 2.646505 -1.082909 -0.458707 44 6 0 3.004892 -2.347966 -1.255784 45 6 0 1.860495 -2.794266 -2.217991 46 6 0 0.867521 -1.647431 -2.458113 47 1 0 2.579311 -0.635155 -3.262425 48 1 0 3.183152 -3.151591 -0.525286 49 1 0 2.344316 -3.035855 -3.172855 50 1 0 0.253087 -1.817515 -3.341452 51 1 0 1.846495 -1.295407 0.245796 52 8 0 2.220056 -0.000907 -1.318736 53 8 0 3.791680 -0.610906 0.206367 54 8 0 4.153022 -2.117089 -2.058220 55 1 0 4.813339 -1.696537 -1.479719 56 8 0 1.118764 -3.912731 -1.730859 57 1 0 1.630298 -4.719239 -1.901778 58 6 0 1.012113 0.790425 -3.271579 59 8 0 1.254650 2.043769 -2.774819 60 8 0 0.241622 0.624409 -4.181764 61 6 0 2.623370 2.522795 -2.794120 62 1 0 2.914104 2.735679 -3.826920 63 1 0 2.621879 3.449665 -2.219375 64 1 0 3.304250 1.801489 -2.339042 65 6 0 5.043120 0.294825 2.011871 66 6 0 4.345053 2.539961 1.535477 67 6 0 2.943514 2.051653 1.145693 68 6 0 2.617186 0.774187 1.934277 69 6 0 3.679404 -0.288622 1.604036 70 1 0 5.028907 0.448243 3.101529 71 1 0 2.949653 1.809028 0.083242 72 1 0 2.706035 0.983345 3.008707 73 1 0 3.491384 -1.202983 2.177897 74 1 0 4.673705 3.356508 0.883151 75 8 0 5.312335 1.530127 1.352791 76 8 0 4.236260 2.978309 2.877227 77 1 0 5.053596 3.442626 3.120387 78 8 0 1.955595 3.066180 1.315417 79 1 0 2.116928 3.477957 2.183071 80 8 0 1.305957 0.296820 1.652314 81 1 0 0.658988 0.697553 2.263613 82 6 0 6.162256 -0.712160 1.735429 83 8 0 7.292674 -0.137617 1.324060 84 8 0 6.010395 -1.898934 1.932598 85 6 0 8.403789 -1.035913 1.114716 86 1 0 8.158501 -1.769642 0.343242 87 1 0 9.229871 -0.401344 0.796353 88 1 0 8.648783 -1.558211 2.042363 89 6 0 -2.354692 3.871231 -2.667325 90 1 0 -1.712260 4.434168 -1.989481 91 1 0 -2.092209 4.078558 -3.706349 92 1 0 -3.404308 4.119305 -2.499209 93 19 0 -0.221016 1.785277 -0.228442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0794275 0.0379344 0.0345590 Leave Link 202 at Thu Oct 23 13:12:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9436.7504124332 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:12:58 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 781 782 790 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:13:01 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:13:01 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.006548 -0.007530 -0.008590 Rot= 1.000000 -0.000485 0.000023 0.000257 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84347277607 Leave Link 401 at Thu Oct 23 13:13:21 2014, MaxMem= 1048576000 cpu: 161.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04642912162 DIIS: error= 1.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04642912162 IErMin= 1 ErrMin= 1.64D-03 ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.46D-04 MaxDP=2.53D-02 OVMax= 1.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.46D-04 CP: 1.00D+00 E= -3496.07239207022 Delta-E= -0.025962948606 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07239207022 IErMin= 2 ErrMin= 4.07D-04 ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: -0.298D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.297D-01 0.103D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=7.63D-03 DE=-2.60D-02 OVMax= 8.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.35D-05 CP: 1.00D+00 1.04D+00 E= -3496.07188573875 Delta-E= 0.000506331475 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07239207022 IErMin= 2 ErrMin= 4.07D-04 ErrMax= 7.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 5.37D-04 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.494D-01 0.672D+00 0.378D+00 Coeff-En: 0.000D+00 0.662D+00 0.338D+00 Coeff: -0.130D-01 0.665D+00 0.348D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=6.32D-03 DE= 5.06D-04 OVMax= 6.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.06D+00 4.31D-01 E= -3496.07294495803 Delta-E= -0.001059219278 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07294495803 IErMin= 4 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 5.37D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.206D-01 0.221D+00 0.171D+00 0.629D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.220D+00 0.171D+00 0.629D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=1.10D-03 DE=-1.06D-03 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.57D-06 CP: 1.00D+00 1.07D+00 4.40D-01 6.81D-01 E= -3496.07296454438 Delta-E= -0.000019586354 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07296454438 IErMin= 5 ErrMin= 6.39D-05 ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-02 0.611D-01 0.638D-01 0.393D+00 0.489D+00 Coeff: -0.683D-02 0.611D-01 0.638D-01 0.393D+00 0.489D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=3.47D-04 DE=-1.96D-05 OVMax= 3.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.07D+00 4.50D-01 7.78D-01 6.43D-01 E= -3496.07297204319 Delta-E= -0.000007498813 Rises=F Damp=F DIIS: error= 8.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07297204319 IErMin= 6 ErrMin= 8.51D-06 ErrMax= 8.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-03 0.288D-02 0.112D-01 0.114D+00 0.216D+00 0.657D+00 Coeff: -0.908D-03 0.288D-02 0.112D-01 0.114D+00 0.216D+00 0.657D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=7.72D-05 DE=-7.50D-06 OVMax= 6.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 1.00D+00 1.07D+00 4.54D-01 7.94D-01 6.75D-01 CP: 7.48D-01 E= -3496.07297228861 Delta-E= -0.000000245418 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07297228861 IErMin= 7 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 3.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.644D-02-0.161D-02 0.146D-01 0.577D-01 0.333D+00 Coeff-Com: 0.602D+00 Coeff: 0.325D-03-0.644D-02-0.161D-02 0.146D-01 0.577D-01 0.333D+00 Coeff: 0.602D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=2.11D-05 DE=-2.45D-07 OVMax= 3.98D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.07D+00 4.54D-01 7.94D-01 6.86D-01 CP: 8.03D-01 6.79D-01 E= -3496.07297232580 Delta-E= -0.000000037187 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07297232580 IErMin= 8 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.401D-02-0.180D-02-0.117D-02 0.150D-01 0.134D+00 Coeff-Com: 0.350D+00 0.507D+00 Coeff: 0.263D-03-0.401D-02-0.180D-02-0.117D-02 0.150D-01 0.134D+00 Coeff: 0.350D+00 0.507D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.55D-05 DE=-3.72D-08 OVMax= 2.54D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 1.00D+00 1.07D+00 4.54D-01 7.94D-01 6.88D-01 CP: 8.12D-01 7.21D-01 6.53D-01 E= -3496.07297233089 Delta-E= -0.000000005093 Rises=F Damp=F DIIS: error= 8.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07297233089 IErMin= 9 ErrMin= 8.46D-07 ErrMax= 8.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 7.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.143D-02-0.786D-03-0.287D-02 0.378D-03 0.301D-01 Coeff-Com: 0.126D+00 0.332D+00 0.517D+00 Coeff: 0.108D-03-0.143D-02-0.786D-03-0.287D-02 0.378D-03 0.301D-01 Coeff: 0.126D+00 0.332D+00 0.517D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=6.19D-06 DE=-5.09D-09 OVMax= 9.93D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 1.07D+00 4.54D-01 7.95D-01 6.88D-01 CP: 8.15D-01 7.31D-01 7.21D-01 6.59D-01 E= -3496.07297233167 Delta-E= -0.000000000782 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07297233167 IErMin=10 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.185D-03-0.152D-03-0.144D-02-0.206D-02-0.381D-02 Coeff-Com: 0.182D-01 0.114D+00 0.300D+00 0.576D+00 Coeff: 0.212D-04-0.185D-03-0.152D-03-0.144D-02-0.206D-02-0.381D-02 Coeff: 0.182D-01 0.114D+00 0.300D+00 0.576D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.39D-06 DE=-7.82D-10 OVMax= 2.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.07D+00 4.54D-01 7.95D-01 6.88D-01 CP: 8.14D-01 7.37D-01 7.39D-01 7.21D-01 6.95D-01 E= -3496.07297233232 Delta-E= -0.000000000642 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07297233232 IErMin=11 ErrMin= 6.28D-08 ErrMax= 6.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-06 0.487D-04-0.202D-06-0.506D-03-0.117D-02-0.526D-02 Coeff-Com: -0.269D-02 0.301D-01 0.114D+00 0.316D+00 0.549D+00 Coeff: 0.655D-06 0.487D-04-0.202D-06-0.506D-03-0.117D-02-0.526D-02 Coeff: -0.269D-02 0.301D-01 0.114D+00 0.316D+00 0.549D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=6.98D-07 DE=-6.42D-10 OVMax= 1.38D-06 SCF Done: E(RB3LYP) = -3496.07297233 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0075 KE= 3.470000385330D+03 PE=-2.704540331630D+04 EE= 1.064257954621D+04 Leave Link 502 at Thu Oct 23 13:19:06 2014, MaxMem= 1048576000 cpu: 2747.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:19:07 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:19:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:20:43 2014, MaxMem= 1048576000 cpu: 765.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.94610500D-01 6.95878997D-02 1.52352043D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317675 -0.000204815 -0.000411144 2 6 0.000706385 -0.000569549 -0.000554028 3 6 0.000160080 0.000128963 -0.000145830 4 6 0.000095974 -0.000280726 0.000164494 5 6 -0.000102294 -0.000003346 0.000224659 6 1 0.000087955 -0.000009918 -0.000044138 7 1 -0.000011984 0.000075819 -0.000046896 8 1 -0.000079439 -0.000006283 -0.000112477 9 1 -0.000162959 0.000201388 0.000225246 10 8 -0.000036689 0.000732861 0.000224474 11 8 -0.001513049 0.001021506 -0.000188743 12 8 0.000152508 -0.000153678 0.000063431 13 1 -0.000149555 0.000050702 -0.000093188 14 8 -0.000049950 0.000097609 -0.000098760 15 1 0.000026918 0.000025070 0.000091199 16 6 -0.000227572 0.000134297 0.000190221 17 8 0.000303074 0.000198951 -0.000076494 18 8 0.000157209 -0.000246450 -0.000284771 19 6 -0.000222213 -0.000067796 0.000187947 20 1 0.000028058 -0.000064315 0.000009962 21 1 -0.000009188 0.000025426 -0.000142911 22 1 0.000008426 0.000062239 -0.000028486 23 6 0.000547437 0.000494751 0.000409392 24 6 -0.001486345 0.000925339 -0.000073755 25 6 0.000691843 -0.000215766 -0.000571334 26 6 -0.000102365 0.000253703 0.000061643 27 6 0.000762860 -0.000910337 0.000579942 28 1 0.000209811 -0.000135220 -0.000285941 29 1 0.000101857 -0.000080796 0.000027415 30 1 0.000000106 -0.000113162 0.000116882 31 1 0.000108383 0.000112760 -0.000002595 32 1 -0.000018995 -0.000158991 -0.000061257 33 8 0.000478782 -0.000392007 0.000474199 34 8 0.000604640 -0.000610830 0.000117367 35 8 -0.000400329 0.000253611 0.000062636 36 1 0.000091380 -0.000219345 0.000205293 37 8 -0.000027581 -0.000380332 -0.000088766 38 1 -0.000106183 -0.000028877 -0.000150900 39 6 0.000319847 0.000491689 0.000552242 40 8 0.000103027 -0.000494589 0.000420791 41 8 -0.000077008 -0.000200289 -0.000260550 42 6 -0.000409750 0.000211121 -0.000204998 43 6 0.000018025 -0.000024534 -0.000445201 44 6 0.000163322 -0.000058844 -0.000003595 45 6 0.000220376 -0.000229879 0.000107867 46 6 -0.000553777 0.000479080 0.000601866 47 1 0.000001273 0.000097328 0.000023778 48 1 0.000047453 -0.000000985 0.000001943 49 1 -0.000054356 -0.000004847 -0.000095191 50 1 0.000005307 0.000090743 -0.000129197 51 1 0.000056914 0.000057643 0.000004839 52 8 0.000283484 0.000154222 0.000558077 53 8 -0.000304026 0.000270868 0.000539363 54 8 -0.000086299 -0.000032121 -0.000021205 55 1 -0.000079532 -0.000117829 0.000053266 56 8 0.000021324 0.000237793 -0.000372562 57 1 0.000103175 -0.000036087 0.000228024 58 6 -0.000259127 0.000002101 -0.000550130 59 8 0.000282023 0.000211991 -0.000528491 60 8 -0.000197101 -0.000308102 0.000162154 61 6 -0.000306920 -0.000002425 0.000238300 62 1 -0.000036869 0.000012319 -0.000020796 63 1 0.000022411 0.000008550 0.000017555 64 1 0.000054810 -0.000135165 0.000013382 65 6 -0.000179531 -0.000264689 0.000130011 66 6 -0.000197845 0.000126536 0.000228408 67 6 0.000064237 -0.000022737 -0.000077345 68 6 -0.000325954 0.000137337 0.000124950 69 6 0.000372260 -0.000169777 -0.000522097 70 1 -0.000026342 0.000068276 -0.000008634 71 1 -0.000002070 0.000013766 -0.000029640 72 1 -0.000029823 -0.000006794 -0.000046549 73 1 -0.000045796 0.000018036 0.000070786 74 1 0.000006237 -0.000005260 -0.000002450 75 8 0.000202810 0.000010870 -0.000177866 76 8 0.000081390 -0.000002577 -0.000203250 77 1 0.000010629 0.000021532 0.000018117 78 8 0.000146871 0.000029126 0.000175371 79 1 -0.000016826 -0.000005608 -0.000038467 80 8 0.000203161 0.000067971 0.000078786 81 1 -0.000051216 -0.000156841 0.000116098 82 6 -0.000183602 -0.000027416 -0.000114509 83 8 0.000008060 0.000008436 0.000111306 84 8 0.000208040 -0.000047548 -0.000026221 85 6 0.000030938 -0.000007666 -0.000006269 86 1 -0.000023783 0.000012288 -0.000005577 87 1 0.000007321 -0.000011166 -0.000006468 88 1 0.000008191 0.000012013 0.000007863 89 6 0.000160898 0.000148015 -0.000091020 90 1 0.000035245 -0.000078550 -0.000009463 91 1 -0.000047447 -0.000019221 0.000024557 92 1 -0.000054941 -0.000041105 0.000032022 93 19 -0.000633789 -0.000429460 -0.000617971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513049 RMS 0.000282656 Leave Link 716 at Thu Oct 23 13:20:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227769 RMS 0.000470687 Search for a local minimum. Step number 71 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47069D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 DE= -7.56D-05 DEPred=-1.18D-04 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 2.3675D+00 1.8684D+00 Trust test= 6.41D-01 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 ITU= 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 ITU= -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00114 0.00166 0.00278 0.00319 0.00353 Eigenvalues --- 0.00380 0.00405 0.00440 0.00495 0.00562 Eigenvalues --- 0.00606 0.00714 0.00742 0.00972 0.01032 Eigenvalues --- 0.01123 0.01221 0.01310 0.01438 0.01501 Eigenvalues --- 0.01511 0.01526 0.01536 0.01555 0.01570 Eigenvalues --- 0.01613 0.01641 0.01710 0.01713 0.01828 Eigenvalues --- 0.01921 0.02023 0.02084 0.02181 0.02234 Eigenvalues --- 0.02364 0.02505 0.02787 0.02816 0.02994 Eigenvalues --- 0.03181 0.03436 0.03551 0.03576 0.03739 Eigenvalues --- 0.03767 0.03896 0.04093 0.04181 0.04349 Eigenvalues --- 0.04397 0.04477 0.04535 0.04572 0.04741 Eigenvalues --- 0.04816 0.04915 0.04925 0.04993 0.05082 Eigenvalues --- 0.05118 0.05280 0.05338 0.05374 0.05460 Eigenvalues --- 0.05603 0.05728 0.05746 0.05842 0.05932 Eigenvalues --- 0.06002 0.06105 0.06209 0.06299 0.06408 Eigenvalues --- 0.06510 0.06549 0.06609 0.06658 0.06760 Eigenvalues --- 0.06883 0.07092 0.07191 0.07276 0.07431 Eigenvalues --- 0.07494 0.07614 0.07724 0.07778 0.07939 Eigenvalues --- 0.08187 0.08254 0.08616 0.09048 0.09133 Eigenvalues --- 0.09529 0.09662 0.10039 0.10159 0.10224 Eigenvalues --- 0.10311 0.10341 0.10371 0.10388 0.10776 Eigenvalues --- 0.10781 0.10825 0.10901 0.11505 0.12034 Eigenvalues --- 0.12317 0.12702 0.13558 0.14457 0.14939 Eigenvalues --- 0.15099 0.15423 0.15623 0.15652 0.15806 Eigenvalues --- 0.15898 0.15933 0.15958 0.15966 0.15993 Eigenvalues --- 0.15999 0.16007 0.16010 0.16017 0.16026 Eigenvalues --- 0.16026 0.16050 0.16088 0.16140 0.16171 Eigenvalues --- 0.16314 0.16375 0.16553 0.16670 0.16872 Eigenvalues --- 0.17385 0.17709 0.18101 0.18575 0.18996 Eigenvalues --- 0.19161 0.19480 0.19840 0.19865 0.20089 Eigenvalues --- 0.20672 0.21206 0.21382 0.21933 0.22641 Eigenvalues --- 0.23303 0.23500 0.23896 0.24078 0.24381 Eigenvalues --- 0.24549 0.24714 0.24809 0.24922 0.24982 Eigenvalues --- 0.25018 0.25240 0.25509 0.25792 0.25925 Eigenvalues --- 0.26150 0.26325 0.26561 0.26627 0.26740 Eigenvalues --- 0.26818 0.27116 0.27638 0.28164 0.28422 Eigenvalues --- 0.28664 0.29157 0.29475 0.29766 0.30668 Eigenvalues --- 0.31118 0.31276 0.31377 0.31459 0.31505 Eigenvalues --- 0.31539 0.31604 0.31654 0.31670 0.31721 Eigenvalues --- 0.31733 0.31789 0.31925 0.31937 0.31990 Eigenvalues --- 0.32041 0.32076 0.32134 0.32376 0.32959 Eigenvalues --- 0.33343 0.33533 0.33589 0.33953 0.34058 Eigenvalues --- 0.34114 0.34171 0.34191 0.34223 0.34238 Eigenvalues --- 0.34372 0.34388 0.34461 0.34828 0.36666 Eigenvalues --- 0.37198 0.38415 0.38816 0.39312 0.39666 Eigenvalues --- 0.40437 0.40858 0.41331 0.41603 0.42455 Eigenvalues --- 0.42692 0.43221 0.43266 0.43500 0.43819 Eigenvalues --- 0.44008 0.44154 0.44465 0.44514 0.44746 Eigenvalues --- 0.45340 0.45692 0.45751 0.45936 0.46053 Eigenvalues --- 0.46431 0.47615 0.49861 0.51134 0.52020 Eigenvalues --- 0.52240 0.52931 0.54390 0.55920 0.56459 Eigenvalues --- 0.56944 0.57601 0.57667 0.57825 0.57921 Eigenvalues --- 0.58021 0.58223 0.61304 0.65659 0.73539 Eigenvalues --- 0.91108 0.97424 0.98363 0.99474 1.01416 Eigenvalues --- 1.70723 2.12215 4.56137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.59946464D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.28D-04 SmlDif= 1.00D-05 RMS Error= 0.9669526309D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72981 0.55436 -0.17523 -1.28503 1.17609 Iteration 1 RMS(Cart)= 0.02700112 RMS(Int)= 0.00023329 Iteration 2 RMS(Cart)= 0.00185867 RMS(Int)= 0.00012067 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00012067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012067 ITry= 1 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53443 0.00026 -0.00016 0.00040 0.00022 2.53465 R2 2.57740 -0.00055 0.00057 -0.00045 0.00011 2.57750 R3 2.83112 -0.00002 -0.00049 -0.00016 -0.00065 2.83047 R4 2.89566 -0.00030 0.00030 -0.00066 -0.00035 2.89531 R5 2.06261 -0.00020 0.00025 -0.00019 0.00006 2.06267 R6 2.75266 -0.00002 0.00102 -0.00126 -0.00022 2.75244 R7 2.62805 -0.00074 -0.00048 -0.00109 -0.00157 2.62648 R8 2.89817 0.00014 -0.00038 0.00018 -0.00018 2.89799 R9 2.08155 -0.00004 0.00004 -0.00028 -0.00024 2.08131 R10 2.66848 -0.00010 -0.00006 0.00051 0.00046 2.66893 R11 2.83587 0.00015 -0.00006 -0.00036 -0.00044 2.83543 R12 2.07564 0.00003 -0.00001 0.00004 0.00003 2.07567 R13 2.70145 -0.00011 0.00050 -0.00058 -0.00008 2.70137 R14 2.04565 -0.00011 0.00023 -0.00040 -0.00018 2.04547 R15 2.71784 -0.00003 -0.00026 0.00104 0.00079 2.71862 R16 1.83701 0.00007 -0.00010 -0.00015 -0.00025 1.83676 R17 1.83607 -0.00005 0.00000 -0.00009 -0.00009 1.83599 R18 2.51757 -0.00007 0.00004 -0.00008 -0.00004 2.51753 R19 2.31720 0.00008 0.00035 -0.00020 0.00014 2.31735 R20 2.73117 0.00013 -0.00084 0.00071 -0.00012 2.73104 R21 2.06422 -0.00003 0.00007 0.00002 0.00009 2.06432 R22 2.06073 0.00008 -0.00006 0.00001 -0.00005 2.06067 R23 2.06107 -0.00004 0.00018 -0.00013 0.00005 2.06111 R24 2.90143 0.00011 -0.00049 0.00000 -0.00066 2.90077 R25 2.07508 0.00036 0.00037 -0.00007 0.00030 2.07538 R26 2.68121 -0.00146 -0.00105 0.00013 -0.00090 2.68031 R27 2.88726 -0.00037 -0.00029 0.00045 0.00016 2.88742 R28 2.94747 -0.00028 0.00184 -0.00054 0.00146 2.94893 R29 2.06296 -0.00008 -0.00050 -0.00016 -0.00065 2.06231 R30 2.70559 -0.00131 0.00205 -0.00064 0.00160 2.70719 R31 2.64108 -0.00068 -0.00152 0.00015 -0.00137 2.63971 R32 2.93388 0.00019 0.00024 0.00077 0.00099 2.93487 R33 2.07934 0.00004 -0.00021 -0.00016 -0.00036 2.07898 R34 2.67513 -0.00034 0.00146 -0.00017 0.00130 2.67642 R35 2.89580 0.00065 0.00053 -0.00010 0.00027 2.89606 R36 2.07788 -0.00009 0.00003 -0.00025 -0.00022 2.07767 R37 2.68079 0.00020 -0.00038 0.00001 -0.00037 2.68042 R38 2.06572 -0.00006 -0.00022 -0.00028 -0.00050 2.06522 R39 2.71490 -0.00025 0.00097 0.00035 0.00132 2.71622 R40 1.85329 0.00024 -0.00036 0.00026 -0.00009 1.85319 R41 1.83464 0.00005 -0.00011 0.00006 -0.00005 1.83459 R42 2.55066 0.00002 0.00031 -0.00031 0.00000 2.55066 R43 2.28200 0.00017 -0.00005 0.00012 0.00007 2.28207 R44 2.73795 0.00001 -0.00044 0.00101 0.00058 2.73853 R45 2.91466 -0.00100 0.00009 -0.00112 -0.00103 2.91363 R46 2.08246 -0.00004 0.00027 -0.00006 0.00021 2.08267 R47 2.68850 0.00073 -0.00017 0.00122 0.00105 2.68955 R48 2.89255 0.00058 0.00035 -0.00009 0.00026 2.89281 R49 2.90560 0.00023 0.00024 0.00075 0.00098 2.90658 R50 2.05407 -0.00005 0.00008 -0.00044 -0.00035 2.05372 R51 2.73341 0.00041 0.00060 -0.00054 0.00006 2.73347 R52 2.65675 0.00015 0.00048 0.00033 0.00081 2.65756 R53 2.94862 -0.00009 0.00019 -0.00022 -0.00004 2.94858 R54 2.07974 0.00001 -0.00011 -0.00001 -0.00012 2.07962 R55 2.68275 -0.00018 0.00031 0.00017 0.00048 2.68323 R56 2.90237 -0.00002 0.00002 -0.00083 -0.00081 2.90156 R57 2.07372 0.00006 -0.00002 0.00014 0.00013 2.07385 R58 2.69803 -0.00027 0.00061 -0.00130 -0.00069 2.69733 R59 2.05863 0.00009 -0.00020 -0.00009 -0.00030 2.05833 R60 2.71881 -0.00025 0.00174 -0.00046 0.00128 2.72009 R61 1.83950 -0.00007 -0.00022 0.00017 -0.00005 1.83945 R62 1.83346 0.00004 -0.00008 0.00008 0.00000 1.83346 R63 2.58862 0.00000 -0.00138 -0.00204 -0.00342 2.58521 R64 2.27526 0.00005 0.00058 0.00031 0.00089 2.27615 R65 6.48345 -0.00044 -0.01314 -0.00602 -0.01916 6.46429 R66 2.74058 -0.00029 0.00023 0.00001 0.00025 2.74083 R67 2.06709 0.00001 -0.00002 -0.00007 -0.00009 2.06700 R68 2.06095 0.00002 0.00002 0.00000 0.00001 2.06096 R69 2.06229 0.00013 -0.00019 -0.00028 -0.00047 2.06182 R70 2.90702 -0.00007 0.00005 -0.00129 -0.00124 2.90579 R71 2.07964 0.00000 0.00027 -0.00001 0.00027 2.07990 R72 2.69432 0.00014 -0.00089 0.00020 -0.00069 2.69364 R73 2.89252 0.00010 0.00013 -0.00002 0.00011 2.89263 R74 2.89978 -0.00004 0.00004 0.00051 0.00055 2.90033 R75 2.07034 0.00000 0.00007 -0.00017 -0.00010 2.07025 R76 2.66497 0.00014 -0.00067 0.00003 -0.00064 2.66433 R77 2.67533 -0.00017 0.00055 0.00020 0.00075 2.67608 R78 2.90322 0.00009 -0.00039 0.00092 0.00053 2.90375 R79 2.05946 0.00002 0.00009 0.00038 0.00047 2.05993 R80 2.69513 -0.00006 -0.00003 -0.00054 -0.00057 2.69456 R81 2.90731 0.00013 -0.00102 0.00039 -0.00063 2.90668 R82 2.07529 -0.00005 0.00018 -0.00029 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0.81891 D106 0.87017 0.00067 -0.01916 0.00035 -0.01881 0.85137 D107 3.02874 -0.00025 -0.00864 0.00176 -0.00667 3.02207 D108 -1.22199 0.00019 -0.01089 0.00196 -0.00891 -1.23090 D109 -1.15194 -0.00009 -0.00741 -0.00515 -0.01245 -1.16439 D110 2.85797 -0.00012 -0.00837 -0.00764 -0.01616 2.84182 D111 0.88169 -0.00011 -0.00900 -0.00701 -0.01597 0.86571 D112 1.83133 -0.00323 -0.00942 -0.00097 -0.01038 1.82095 D113 -2.47840 -0.00247 -0.01022 -0.00078 -0.01100 -2.48941 D114 -0.34425 -0.00210 -0.01090 -0.00102 -0.01192 -0.35617 D115 3.09225 -0.00006 0.00076 0.00298 0.00374 3.09599 D116 -0.05253 -0.00002 0.00177 0.00456 0.00634 -0.04619 D117 3.13410 0.00005 -0.00471 0.00528 0.00057 3.13467 D118 -1.06549 0.00006 -0.00486 0.00597 0.00111 -1.06438 D119 1.04527 0.00006 -0.00498 0.00577 0.00079 1.04607 D120 2.76162 -0.00011 -0.00236 -0.00436 -0.00672 2.75490 D121 0.78364 -0.00044 -0.00043 -0.00478 -0.00521 0.77843 D122 -1.34292 -0.00050 -0.00136 -0.00404 -0.00540 -1.34832 D123 0.68335 0.00010 -0.00232 -0.00347 -0.00579 0.67756 D124 -1.29463 -0.00023 -0.00039 -0.00389 -0.00429 -1.29892 D125 2.86200 -0.00030 -0.00132 -0.00315 -0.00447 2.85752 D126 -1.48095 -0.00099 -0.00343 -0.00366 -0.00709 -1.48804 D127 2.82426 -0.00132 -0.00150 -0.00408 -0.00559 2.81867 D128 0.69770 -0.00138 -0.00243 -0.00334 -0.00577 0.69193 D129 0.70604 0.00028 -0.00096 0.00393 0.00296 0.70901 D130 -1.34255 -0.00054 -0.00103 0.00434 0.00331 -1.33924 D131 2.90282 -0.00114 -0.00106 0.00434 0.00327 2.90609 D132 2.46233 -0.00022 0.02004 0.01403 0.03408 2.49641 D133 -0.65586 -0.00030 0.02271 0.01060 0.03331 -0.62254 D134 1.51870 -0.00130 0.01083 0.00300 0.01380 1.53250 D135 -1.76772 -0.00029 0.01911 0.01474 0.03387 -1.73385 D136 1.39728 -0.00037 0.02179 0.01131 0.03310 1.43038 D137 -2.71135 -0.00137 0.00990 0.00372 0.01360 -2.69776 D138 0.31225 0.00002 0.01915 0.01427 0.03344 0.34569 D139 -2.80594 -0.00006 0.02182 0.01085 0.03268 -2.77326 D140 -0.63139 -0.00106 0.00993 0.00325 0.01317 -0.61822 D141 1.18088 0.00008 -0.00077 0.00342 0.00266 1.18354 D142 -0.90197 0.00012 -0.00205 0.00387 0.00182 -0.90014 D143 -3.01880 0.00010 -0.00168 0.00462 0.00294 -3.01586 D144 -0.92735 0.00015 -0.00053 0.00286 0.00234 -0.92501 D145 -3.01019 0.00019 -0.00181 0.00331 0.00151 -3.00869 D146 1.15615 0.00017 -0.00144 0.00406 0.00263 1.15878 D147 -2.96689 -0.00017 -0.00245 0.00374 0.00130 -2.96559 D148 1.23344 -0.00014 -0.00373 0.00419 0.00047 1.23391 D149 -0.88339 -0.00015 -0.00336 0.00494 0.00159 -0.88181 D150 0.38765 -0.00055 0.00103 -0.00381 -0.00278 0.38487 D151 -1.74013 -0.00035 0.00081 -0.00455 -0.00373 -1.74386 D152 2.46547 -0.00070 0.00129 -0.00396 -0.00266 2.46281 D153 -2.29265 0.00085 -0.00305 0.01115 0.00810 -2.28455 D154 -0.16483 0.00023 -0.00364 0.01132 0.00769 -0.15714 D155 1.88157 0.00033 -0.00334 0.01026 0.00692 1.88849 D156 0.31089 0.00034 -0.00041 -0.00259 -0.00300 0.30789 D157 2.35846 0.00014 0.00012 -0.00320 -0.00308 2.35538 D158 -1.80271 0.00019 -0.00116 -0.00101 -0.00218 -1.80489 D159 2.37852 0.00019 0.00134 -0.00361 -0.00226 2.37626 D160 -1.85710 -0.00001 0.00187 -0.00421 -0.00234 -1.85944 D161 0.26491 0.00004 0.00058 -0.00203 -0.00144 0.26347 D162 -1.80701 0.00013 0.00074 -0.00369 -0.00294 -1.80995 D163 0.24056 -0.00007 0.00126 -0.00429 -0.00303 0.23753 D164 2.36257 -0.00002 -0.00002 -0.00211 -0.00213 2.36044 D165 0.83464 0.00005 -0.00495 0.00268 -0.00227 0.83237 D166 2.97707 0.00005 -0.00509 0.00384 -0.00125 2.97583 D167 -1.23848 0.00006 -0.00535 0.00391 -0.00144 -1.23992 D168 -1.31788 0.00026 0.00099 0.00022 0.00120 -1.31668 D169 0.70754 -0.00012 0.00058 0.00240 0.00297 0.71051 D170 2.83091 -0.00049 0.00186 0.00089 0.00274 2.83365 D171 2.94170 0.00041 0.00099 0.00062 0.00161 2.94331 D172 -1.31607 0.00003 0.00058 0.00280 0.00337 -1.31270 D173 0.80730 -0.00034 0.00186 0.00129 0.00315 0.81045 D174 0.85282 0.00038 0.00059 0.00066 0.00125 0.85407 D175 2.87823 -0.00001 0.00018 0.00284 0.00302 2.88125 D176 -1.28158 -0.00038 0.00145 0.00133 0.00279 -1.27879 D177 -1.37973 0.00003 -0.01131 0.01554 0.00424 -1.37549 D178 2.75754 0.00023 -0.01094 0.01654 0.00559 2.76313 D179 0.69590 0.00017 -0.01231 0.01739 0.00508 0.70098 D180 -3.06655 -0.00018 -0.00593 -0.00697 -0.01289 -3.07944 D181 -1.01128 -0.00013 -0.00542 -0.00691 -0.01233 -1.02361 D182 1.16225 0.00000 -0.00499 -0.00693 -0.01192 1.15033 D183 1.03822 -0.00055 -0.02484 -0.01627 -0.04126 0.99697 D184 -2.12654 -0.00049 -0.02742 -0.01287 -0.04048 -2.16702 D185 2.29208 0.00057 -0.01321 -0.01895 -0.03181 2.26027 D186 1.24286 0.00004 0.01473 0.01159 0.02632 1.26918 D187 -2.98701 0.00005 0.01403 0.01142 0.02545 -2.96155 D188 -0.89990 0.00009 0.01406 0.01165 0.02571 -0.87419 D189 -3.03336 0.00023 0.00038 -0.00119 -0.00081 -3.03417 D190 1.10774 -0.00019 -0.00049 0.00066 0.00017 1.10791 D191 -0.97509 -0.00001 -0.00125 -0.00045 -0.00170 -0.97679 D192 1.14103 0.00024 0.00080 -0.00252 -0.00172 1.13931 D193 -1.00105 -0.00018 -0.00008 -0.00067 -0.00074 -1.00179 D194 -3.08389 0.00000 -0.00083 -0.00177 -0.00260 -3.08649 D195 -1.01439 0.00030 -0.00186 0.00037 -0.00150 -1.01589 D196 3.12670 -0.00012 -0.00273 0.00222 -0.00052 3.12619 D197 1.04387 0.00006 -0.00349 0.00111 -0.00238 1.04149 D198 0.98458 0.00013 -0.00115 -0.00091 -0.00206 0.98252 D199 -1.10236 0.00012 -0.00029 -0.00198 -0.00227 -1.10463 D200 3.14140 0.00018 -0.00070 -0.00171 -0.00240 3.13900 D201 2.51105 0.00006 -0.01496 0.01812 0.00316 2.51422 D202 -0.67627 0.00000 -0.01583 0.02077 0.00495 -0.67132 D203 -1.73758 0.00009 -0.01712 0.01960 0.00249 -1.73510 D204 1.35828 0.00003 -0.01798 0.02226 0.00427 1.36255 D205 0.34021 0.00001 -0.01632 0.01967 0.00335 0.34356 D206 -2.84711 -0.00005 -0.01719 0.02232 0.00513 -2.84198 D207 2.98817 -0.00001 0.00060 -0.00365 -0.00305 2.98512 D208 0.93096 -0.00001 0.00085 -0.00440 -0.00355 0.92741 D209 -1.10680 -0.00001 0.00007 -0.00372 -0.00365 -1.11045 D210 0.96133 -0.00002 -0.00060 -0.00309 -0.00369 0.95763 D211 -1.09589 -0.00002 -0.00035 -0.00384 -0.00419 -1.10008 D212 -3.13364 -0.00002 -0.00113 -0.00316 -0.00429 -3.13793 D213 -1.19528 -0.00002 0.00014 -0.00512 -0.00498 -1.20026 D214 3.03069 -0.00002 0.00039 -0.00587 -0.00548 3.02521 D215 0.99293 -0.00002 -0.00039 -0.00519 -0.00557 0.98736 D216 -0.95023 0.00004 0.00126 0.00237 0.00363 -0.94660 D217 -3.04609 0.00003 0.00039 0.00305 0.00344 -3.04265 D218 1.12702 0.00010 0.00030 0.00451 0.00481 1.13183 D219 -2.96677 0.00001 0.00039 0.00141 0.00180 -2.96497 D220 -0.86470 0.00002 0.00003 0.00022 0.00024 -0.86446 D221 1.18152 -0.00003 0.00040 -0.00093 -0.00053 1.18099 D222 -1.03082 0.00006 0.00013 0.00274 0.00287 -1.02795 D223 0.98952 -0.00001 -0.00055 0.00372 0.00318 0.99269 D224 3.10433 0.00006 -0.00040 0.00423 0.00384 3.10816 D225 1.02430 0.00006 0.00065 0.00228 0.00293 1.02724 D226 3.04464 -0.00001 -0.00002 0.00327 0.00324 3.04789 D227 -1.12373 0.00005 0.00013 0.00377 0.00390 -1.11983 D228 3.06867 0.00012 0.00104 0.00296 0.00399 3.07266 D229 -1.19418 0.00005 0.00036 0.00394 0.00430 -1.18988 D230 0.92063 0.00011 0.00051 0.00445 0.00496 0.92559 D231 -0.79276 -0.00004 0.00459 0.00108 0.00568 -0.78708 D232 1.36273 0.00002 0.00402 0.00154 0.00556 1.36829 D233 -2.85246 0.00003 0.00374 0.00255 0.00629 -2.84617 D234 -1.00576 0.00007 0.00001 0.00071 0.00072 -1.00504 D235 1.03775 -0.00002 0.00029 -0.00023 0.00005 1.03780 D236 3.10972 -0.00010 0.00054 0.00047 0.00102 3.11073 D237 -3.05377 0.00009 0.00035 0.00036 0.00071 -3.05306 D238 -1.01027 0.00001 0.00063 -0.00058 0.00004 -1.01022 D239 1.06170 -0.00007 0.00088 0.00013 0.00101 1.06271 D240 1.14942 0.00023 0.00058 0.00077 0.00135 1.15077 D241 -3.09026 0.00014 0.00086 -0.00018 0.00068 -3.08958 D242 -1.01829 0.00006 0.00111 0.00053 0.00165 -1.01665 D243 -1.56028 -0.00014 -0.00132 0.00444 0.00312 -1.55715 D244 2.60172 -0.00015 -0.00153 0.00518 0.00366 2.60537 D245 0.55115 -0.00003 -0.00108 0.00500 0.00391 0.55506 D246 3.08806 0.00000 -0.00204 0.00227 0.00023 3.08830 D247 -0.00575 0.00004 -0.00107 -0.00054 -0.00161 -0.00737 D248 1.06421 -0.00001 0.00017 -0.00091 -0.00074 1.06347 D249 -3.13175 -0.00002 0.00024 -0.00092 -0.00067 -3.13242 D250 -1.04286 -0.00001 0.00020 -0.00081 -0.00061 -1.04348 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.129801 0.001800 NO RMS Displacement 0.026871 0.001200 NO Predicted change in Energy=-2.297243D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:20:44 2014, MaxMem= 1048576000 cpu: 7.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.349510 0.013763 2.158497 2 6 0 -4.424706 -0.484135 0.057598 3 6 0 -5.710900 0.056713 0.690544 4 6 0 -5.800125 -0.355113 2.165064 5 6 0 -4.488347 -0.119707 2.854385 6 1 0 -6.550981 -0.393957 0.138997 7 1 0 -6.575597 0.263366 2.636870 8 1 0 -4.477787 -0.062291 3.935225 9 1 0 -4.428854 -1.575538 0.042274 10 8 0 -3.252046 -0.040878 0.799126 11 8 0 -4.331223 0.075682 -1.211108 12 8 0 -5.746358 1.467648 0.638522 13 1 0 -5.561901 1.716052 -0.282891 14 8 0 -6.092200 -1.748132 2.298000 15 1 0 -7.036683 -1.877364 2.110418 16 6 0 -2.024767 0.371349 2.759043 17 8 0 -1.645926 -0.104306 3.944388 18 8 0 -1.258456 1.130108 2.175236 19 6 0 -2.231939 -1.241039 4.617477 20 1 0 -2.901843 -0.887576 5.404627 21 1 0 -2.772110 -1.885851 3.923548 22 1 0 -1.393902 -1.776183 5.065730 23 6 0 -2.530190 0.146411 -2.821124 24 6 0 -1.295347 -1.296495 -1.244370 25 6 0 -2.177029 -2.483870 -1.742325 26 6 0 -3.528815 -2.068422 -2.384268 27 6 0 -3.822253 -0.564283 -2.394773 28 1 0 -2.208501 -0.257375 -3.790459 29 1 0 -2.405759 -3.062929 -0.835298 30 1 0 -3.407706 -2.317154 -3.448347 31 1 0 -4.582973 -0.376243 -3.156554 32 1 0 -1.521922 -1.154026 -0.186373 33 8 0 -1.503269 -0.018180 -1.856717 34 8 0 0.073012 -1.577302 -1.244174 35 8 0 -1.528155 -3.309488 -2.692710 36 1 0 -0.726025 -3.693529 -2.279423 37 8 0 -4.646046 -2.755316 -1.844010 38 1 0 -4.569548 -3.691413 -2.089713 39 6 0 -2.813484 1.626608 -3.072940 40 8 0 -2.097891 2.481798 -2.312407 41 8 0 -3.623846 1.975153 -3.897669 42 6 0 1.717391 -0.389803 -2.596865 43 6 0 2.638056 -1.075156 -0.454012 44 6 0 3.002106 -2.342043 -1.246608 45 6 0 1.859547 -2.800035 -2.205468 46 6 0 0.858180 -1.661019 -2.445223 47 1 0 2.563111 -0.643377 -3.256474 48 1 0 3.186818 -3.141266 -0.512989 49 1 0 2.343472 -3.040005 -3.160767 50 1 0 0.240850 -1.837802 -3.325027 51 1 0 1.842409 -1.289023 0.254717 52 8 0 2.201091 0.000676 -1.316553 53 8 0 3.783050 -0.593748 0.205516 54 8 0 4.148058 -2.107624 -2.051575 55 1 0 4.805433 -1.679213 -1.475538 56 8 0 1.126619 -3.922302 -1.714842 57 1 0 1.645444 -4.725173 -1.880828 58 6 0 0.986165 0.771428 -3.275269 59 8 0 1.249161 2.033205 -2.816721 60 8 0 0.191300 0.590579 -4.161988 61 6 0 2.625153 2.491539 -2.830399 62 1 0 2.923674 2.692778 -3.863262 63 1 0 2.634074 3.422531 -2.262409 64 1 0 3.292766 1.764091 -2.366134 65 6 0 5.039852 0.301749 2.011495 66 6 0 4.348041 2.549238 1.537933 67 6 0 2.943012 2.066423 1.152762 68 6 0 2.614643 0.787939 1.939394 69 6 0 3.673998 -0.276002 1.605176 70 1 0 5.028084 0.452262 3.101729 71 1 0 2.944238 1.826800 0.089356 72 1 0 2.705137 0.994813 3.014064 73 1 0 3.485387 -1.192022 2.175886 74 1 0 4.677370 3.364055 0.883872 75 8 0 5.312132 1.536989 1.354348 76 8 0 4.244297 2.991097 2.879349 77 1 0 5.063647 3.453690 3.119095 78 8 0 1.960452 3.084411 1.330154 79 1 0 2.131248 3.496055 2.196128 80 8 0 1.302623 0.312007 1.658589 81 1 0 0.655297 0.714001 2.268903 82 6 0 6.154836 -0.708759 1.730837 83 8 0 7.287591 -0.137630 1.322206 84 8 0 5.996805 -1.895913 1.921291 85 6 0 8.394958 -1.040026 1.108844 86 1 0 8.145947 -1.769504 0.334595 87 1 0 9.223611 -0.407750 0.792714 88 1 0 8.637735 -1.566929 2.034448 89 6 0 -2.338706 3.879632 -2.609317 90 1 0 -1.705482 4.440106 -1.920793 91 1 0 -2.064995 4.093531 -3.644064 92 1 0 -3.390854 4.123788 -2.451756 93 19 0 -0.209034 1.798101 -0.238988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0797947 0.0379518 0.0346631 Leave Link 202 at Thu Oct 23 13:20:44 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9445.5120531489 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:20:44 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 781 782 796 802 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:20:47 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:20:47 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.002840 0.002955 -0.000539 Rot= 1.000000 0.000325 0.000042 0.000001 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84365439230 Leave Link 401 at Thu Oct 23 13:21:07 2014, MaxMem= 1048576000 cpu: 161.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06858608620 DIIS: error= 6.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06858608620 IErMin= 1 ErrMin= 6.55D-04 ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=8.92D-03 OVMax= 8.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -3496.07313443816 Delta-E= -0.004548351963 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07313443816 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.262D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.262D-01 0.103D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=2.31D-03 DE=-4.55D-03 OVMax= 2.87D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 1.03D+00 E= -3496.07305776465 Delta-E= 0.000076673505 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07313443816 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 9.64D-05 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01 Coeff-Com: -0.472D-01 0.658D+00 0.389D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.159D-01 0.650D+00 0.366D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.80D-03 DE= 7.67D-05 OVMax= 2.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.05D-06 CP: 1.00D+00 1.06D+00 4.50D-01 E= -3496.07323156621 Delta-E= -0.000173801554 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07323156621 IErMin= 4 ErrMin= 7.39D-05 ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-06 BMatP= 9.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.230D+00 0.185D+00 0.606D+00 Coeff: -0.206D-01 0.230D+00 0.185D+00 0.606D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=4.77D-04 DE=-1.74D-04 OVMax= 5.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 1.07D+00 4.55D-01 6.60D-01 E= -3496.07323500397 Delta-E= -0.000003437766 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07323500397 IErMin= 5 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 6.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.653D-01 0.709D-01 0.401D+00 0.469D+00 Coeff: -0.693D-02 0.653D-01 0.709D-01 0.401D+00 0.469D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.93D-04 DE=-3.44D-06 OVMax= 2.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 1.07D+00 4.67D-01 7.68D-01 6.20D-01 E= -3496.07323665937 Delta-E= -0.000001655391 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07323665937 IErMin= 6 ErrMin= 4.90D-06 ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.605D-02 0.150D-01 0.126D+00 0.209D+00 0.644D+00 Coeff: -0.114D-02 0.605D-02 0.150D-01 0.126D+00 0.209D+00 0.644D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=3.23D-05 DE=-1.66D-06 OVMax= 3.74D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.07D+00 4.71D-01 7.86D-01 6.52D-01 CP: 7.38D-01 E= -3496.07323670853 Delta-E= -0.000000049165 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07323670853 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-09 BMatP= 6.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.625D-02-0.152D-02 0.124D-01 0.460D-01 0.312D+00 Coeff-Com: 0.638D+00 Coeff: 0.323D-03-0.625D-02-0.152D-02 0.124D-01 0.460D-01 0.312D+00 Coeff: 0.638D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.32D-05 DE=-4.92D-08 OVMax= 2.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.77D-08 CP: 1.00D+00 1.07D+00 4.71D-01 7.86D-01 6.63D-01 CP: 8.10D-01 6.93D-01 E= -3496.07323671450 Delta-E= -0.000000005970 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07323671450 IErMin= 8 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.376D-02-0.173D-02-0.230D-02 0.974D-02 0.120D+00 Coeff-Com: 0.351D+00 0.527D+00 Coeff: 0.245D-03-0.376D-02-0.173D-02-0.230D-02 0.974D-02 0.120D+00 Coeff: 0.351D+00 0.527D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=9.03D-06 DE=-5.97D-09 OVMax= 1.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.07D+00 4.71D-01 7.87D-01 6.65D-01 CP: 8.16D-01 7.51D-01 6.43D-01 E= -3496.07323671533 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07323671533 IErMin= 9 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.135D-02-0.777D-03-0.333D-02-0.117D-02 0.247D-01 Coeff-Com: 0.120D+00 0.341D+00 0.520D+00 Coeff: 0.102D-03-0.135D-02-0.777D-03-0.333D-02-0.117D-02 0.247D-01 Coeff: 0.120D+00 0.341D+00 0.520D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.44D-06 DE=-8.29D-10 OVMax= 7.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.07D+00 4.71D-01 7.87D-01 6.66D-01 CP: 8.19D-01 7.62D-01 7.49D-01 6.74D-01 E= -3496.07323671583 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07323671583 IErMin=10 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04-0.173D-03-0.161D-03-0.164D-02-0.237D-02-0.519D-02 Coeff-Com: 0.148D-01 0.124D+00 0.314D+00 0.557D+00 Coeff: 0.207D-04-0.173D-03-0.161D-03-0.164D-02-0.237D-02-0.519D-02 Coeff: 0.148D-01 0.124D+00 0.314D+00 0.557D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=7.49D-07 DE=-5.02D-10 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -3496.07323672 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0075 KE= 3.470010142482D+03 PE=-2.706294946076D+04 EE= 1.065135402841D+04 Leave Link 502 at Thu Oct 23 13:26:19 2014, MaxMem= 1048576000 cpu: 2485.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:26:20 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:26:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:27:57 2014, MaxMem= 1048576000 cpu: 773.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.61769361D-01 8.13697510D-02 1.50601893D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065120 -0.000478701 -0.000627799 2 6 0.000409493 -0.000205590 -0.000778125 3 6 0.000012206 0.000237141 0.000131528 4 6 0.000092021 -0.000221177 0.000190053 5 6 0.000064472 0.000147192 0.000095454 6 1 0.000069655 0.000073227 -0.000079085 7 1 -0.000015493 0.000033731 -0.000009474 8 1 -0.000127901 0.000044355 -0.000034184 9 1 0.000048020 -0.000175379 0.000245439 10 8 0.000066453 0.000740288 0.000226759 11 8 -0.001298819 0.000382253 -0.000320512 12 8 0.000026345 -0.000382877 0.000026899 13 1 -0.000022371 0.000081205 -0.000143303 14 8 -0.000103644 0.000040101 -0.000066502 15 1 -0.000009457 -0.000013163 0.000070656 16 6 -0.000119978 0.000204351 0.000092228 17 8 0.000371403 0.000261992 0.000231999 18 8 -0.000435928 -0.000351414 0.000220604 19 6 -0.000231980 -0.000139155 0.000111872 20 1 0.000020469 -0.000065788 -0.000029627 21 1 0.000056440 -0.000034400 -0.000067778 22 1 0.000002485 0.000078359 0.000015397 23 6 0.000123108 0.000255036 0.000063070 24 6 -0.001059902 0.001385963 -0.000506629 25 6 -0.000032324 -0.000552741 -0.000574394 26 6 0.000085475 0.000079054 0.000128778 27 6 0.000632805 -0.000249617 0.000624627 28 1 0.000021327 0.000007999 -0.000174051 29 1 -0.000003632 0.000011406 0.000114615 30 1 -0.000045843 -0.000041071 -0.000022678 31 1 0.000080284 0.000072292 -0.000027323 32 1 0.000095589 -0.000052446 -0.000105978 33 8 0.000396283 -0.000603218 0.000241440 34 8 0.001272163 -0.000807667 -0.000066586 35 8 -0.000372537 0.000283094 0.000468922 36 1 0.000150934 -0.000016363 -0.000059916 37 8 0.000045867 -0.000008813 0.000096261 38 1 -0.000059504 -0.000011053 -0.000023047 39 6 -0.000051075 -0.000107297 -0.000097698 40 8 0.000123771 -0.000083306 0.000333512 41 8 0.000005640 -0.000287368 -0.000003454 42 6 -0.000460817 0.000252074 -0.000226898 43 6 0.000238516 -0.000203603 -0.000109205 44 6 0.000266953 -0.000018659 -0.000038191 45 6 0.000038593 -0.000322117 0.000174105 46 6 -0.000824238 0.000464757 0.000710108 47 1 -0.000009244 0.000048889 0.000029840 48 1 0.000020613 0.000038751 0.000068771 49 1 -0.000079235 0.000006310 -0.000082497 50 1 0.000047172 -0.000034511 -0.000144611 51 1 -0.000045457 0.000007083 0.000022650 52 8 0.000296991 0.000345642 0.000315674 53 8 -0.000591228 0.000376279 0.000585775 54 8 -0.000177622 0.000072527 0.000011831 55 1 0.000009987 -0.000154631 0.000074394 56 8 0.000075011 0.000144660 -0.000293102 57 1 0.000082303 -0.000024077 0.000200371 58 6 0.000174971 -0.000146436 -0.000181137 59 8 0.000193451 0.000244374 -0.000374954 60 8 -0.000234564 -0.000084348 0.000000267 61 6 -0.000261212 -0.000036560 0.000225179 62 1 0.000005959 -0.000001953 0.000013233 63 1 0.000002680 0.000033892 -0.000020611 64 1 0.000071773 -0.000104432 0.000052427 65 6 -0.000055332 -0.000331532 0.000436293 66 6 -0.000176217 0.000456761 0.000360899 67 6 -0.000020024 -0.000068368 0.000110389 68 6 -0.000348990 0.000038695 0.000131603 69 6 0.000495776 -0.000360788 -0.000921638 70 1 -0.000004246 0.000175667 -0.000054645 71 1 0.000017505 -0.000028436 -0.000024973 72 1 0.000049163 0.000070118 0.000002388 73 1 -0.000126459 -0.000016696 0.000106218 74 1 0.000003490 -0.000009046 -0.000071626 75 8 0.000232136 0.000087989 -0.000252042 76 8 0.000052314 -0.000249621 -0.000283527 77 1 -0.000014851 -0.000010593 -0.000005943 78 8 0.000159706 -0.000017305 -0.000019087 79 1 -0.000097320 -0.000048528 -0.000071758 80 8 0.000551105 0.000125416 0.000025726 81 1 0.000072407 -0.000008670 -0.000307115 82 6 -0.000506143 -0.000194862 -0.000273384 83 8 0.000251027 0.000054710 0.000132435 84 8 0.000347775 -0.000030607 0.000045784 85 6 -0.000089328 0.000051214 0.000015545 86 1 -0.000008371 -0.000005003 -0.000014388 87 1 0.000014965 -0.000004588 -0.000004119 88 1 0.000026208 0.000003603 -0.000001512 89 6 0.000178550 0.000194361 -0.000071645 90 1 -0.000012076 -0.000033090 0.000045732 91 1 -0.000026558 -0.000055131 0.000021778 92 1 0.000013189 0.000006591 0.000062489 93 19 -0.000168196 -0.000226605 -0.000045265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385963 RMS 0.000277491 Leave Link 716 at Thu Oct 23 13:27:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004067729 RMS 0.000337392 Search for a local minimum. Step number 72 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33739D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 DE= -2.64D-04 DEPred=-2.30D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 3.1423D+00 7.4276D-01 Trust test= 1.15D+00 RLast= 2.48D-01 DXMaxT set to 1.87D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 ITU= 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 ITU= 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00111 0.00146 0.00284 0.00309 0.00345 Eigenvalues --- 0.00375 0.00403 0.00438 0.00504 0.00558 Eigenvalues --- 0.00571 0.00665 0.00724 0.00968 0.01040 Eigenvalues --- 0.01126 0.01238 0.01310 0.01414 0.01501 Eigenvalues --- 0.01513 0.01528 0.01537 0.01557 0.01576 Eigenvalues --- 0.01613 0.01641 0.01710 0.01741 0.01819 Eigenvalues --- 0.01941 0.02024 0.02079 0.02158 0.02235 Eigenvalues --- 0.02359 0.02488 0.02776 0.02788 0.02983 Eigenvalues --- 0.03176 0.03452 0.03552 0.03612 0.03740 Eigenvalues --- 0.03792 0.03984 0.04083 0.04165 0.04335 Eigenvalues --- 0.04402 0.04477 0.04532 0.04564 0.04748 Eigenvalues --- 0.04821 0.04911 0.04929 0.05006 0.05080 Eigenvalues --- 0.05124 0.05278 0.05330 0.05380 0.05468 Eigenvalues --- 0.05605 0.05724 0.05734 0.05820 0.05937 Eigenvalues --- 0.06006 0.06092 0.06213 0.06276 0.06391 Eigenvalues --- 0.06527 0.06550 0.06591 0.06672 0.06763 Eigenvalues --- 0.06881 0.07090 0.07189 0.07302 0.07431 Eigenvalues --- 0.07517 0.07641 0.07722 0.07780 0.07927 Eigenvalues --- 0.08186 0.08311 0.08596 0.09018 0.09131 Eigenvalues --- 0.09512 0.09734 0.10084 0.10147 0.10224 Eigenvalues --- 0.10325 0.10345 0.10376 0.10403 0.10776 Eigenvalues --- 0.10782 0.10825 0.10903 0.11540 0.12041 Eigenvalues --- 0.12299 0.12868 0.13556 0.14458 0.14973 Eigenvalues --- 0.15144 0.15427 0.15649 0.15655 0.15781 Eigenvalues --- 0.15903 0.15939 0.15954 0.15966 0.15992 Eigenvalues --- 0.16002 0.16008 0.16010 0.16019 0.16026 Eigenvalues --- 0.16028 0.16050 0.16092 0.16136 0.16173 Eigenvalues --- 0.16322 0.16367 0.16576 0.16659 0.16871 Eigenvalues --- 0.17272 0.17707 0.18103 0.18579 0.18977 Eigenvalues --- 0.19300 0.19546 0.19816 0.19847 0.20097 Eigenvalues --- 0.20775 0.21193 0.21382 0.21980 0.22672 Eigenvalues --- 0.23332 0.23515 0.23874 0.24037 0.24412 Eigenvalues --- 0.24559 0.24707 0.24807 0.24929 0.24983 Eigenvalues --- 0.25028 0.25245 0.25520 0.25808 0.25983 Eigenvalues --- 0.26146 0.26381 0.26445 0.26633 0.26732 Eigenvalues --- 0.26819 0.27115 0.27639 0.28226 0.28367 Eigenvalues --- 0.28650 0.29450 0.29622 0.29739 0.31004 Eigenvalues --- 0.31078 0.31302 0.31380 0.31469 0.31504 Eigenvalues --- 0.31595 0.31604 0.31654 0.31694 0.31720 Eigenvalues --- 0.31742 0.31803 0.31924 0.31942 0.31993 Eigenvalues --- 0.32057 0.32078 0.32139 0.32460 0.32922 Eigenvalues --- 0.33344 0.33537 0.33595 0.33945 0.34058 Eigenvalues --- 0.34130 0.34169 0.34192 0.34223 0.34239 Eigenvalues --- 0.34373 0.34387 0.34461 0.35287 0.36973 Eigenvalues --- 0.37282 0.38591 0.38851 0.39641 0.39737 Eigenvalues --- 0.40638 0.40954 0.41361 0.41791 0.42421 Eigenvalues --- 0.42781 0.43188 0.43263 0.43494 0.43843 Eigenvalues --- 0.44042 0.44268 0.44448 0.44586 0.45109 Eigenvalues --- 0.45341 0.45693 0.45746 0.45942 0.46060 Eigenvalues --- 0.46707 0.48315 0.49716 0.50274 0.51780 Eigenvalues --- 0.52168 0.52934 0.54179 0.55786 0.56433 Eigenvalues --- 0.56944 0.57647 0.57727 0.57834 0.57902 Eigenvalues --- 0.58022 0.58221 0.60371 0.63745 0.74211 Eigenvalues --- 0.90384 0.97423 0.98336 0.99414 1.01373 Eigenvalues --- 1.72184 2.08763 4.95009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-6.07659890D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.44D-04 SmlDif= 1.00D-05 RMS Error= 0.6557711597D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96860 0.10646 0.27730 -0.52476 0.17239 Iteration 1 RMS(Cart)= 0.01746044 RMS(Int)= 0.00010041 Iteration 2 RMS(Cart)= 0.00095648 RMS(Int)= 0.00002839 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002839 ITry= 1 IFail=0 DXMaxC= 8.13D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53465 -0.00007 0.00001 0.00023 0.00023 2.53488 R2 2.57750 0.00032 -0.00022 0.00089 0.00067 2.57817 R3 2.83047 -0.00009 0.00010 0.00005 0.00015 2.83062 R4 2.89531 0.00007 0.00026 -0.00037 -0.00011 2.89521 R5 2.06267 0.00017 0.00013 0.00074 0.00087 2.06354 R6 2.75244 0.00049 0.00055 0.00015 0.00071 2.75314 R7 2.62648 -0.00012 -0.00071 -0.00073 -0.00145 2.62503 R8 2.89799 -0.00004 -0.00036 0.00080 0.00044 2.89842 R9 2.08131 -0.00004 0.00005 -0.00038 -0.00033 2.08098 R10 2.66893 -0.00030 0.00001 -0.00016 -0.00015 2.66878 R11 2.83543 -0.00047 -0.00027 0.00014 -0.00014 2.83529 R12 2.07567 0.00003 0.00002 0.00021 0.00023 2.07590 R13 2.70137 0.00000 0.00024 -0.00053 -0.00029 2.70108 R14 2.04547 -0.00003 0.00006 -0.00021 -0.00015 2.04532 R15 2.71862 0.00007 0.00009 0.00007 0.00017 2.71879 R16 1.83676 0.00015 0.00005 -0.00036 -0.00031 1.83645 R17 1.83599 0.00000 -0.00002 -0.00007 -0.00009 1.83590 R18 2.51753 0.00026 0.00038 0.00087 0.00125 2.51878 R19 2.31735 -0.00060 0.00000 0.00008 0.00009 2.31743 R20 2.73104 0.00021 -0.00016 0.00031 0.00015 2.73119 R21 2.06432 -0.00006 0.00007 -0.00017 -0.00010 2.06421 R22 2.06067 0.00004 -0.00009 0.00015 0.00006 2.06073 R23 2.06111 -0.00003 0.00006 -0.00009 -0.00003 2.06109 R24 2.90077 0.00049 0.00037 -0.00039 -0.00006 2.90071 R25 2.07538 0.00016 0.00020 0.00009 0.00028 2.07566 R26 2.68031 -0.00022 -0.00061 0.00069 0.00009 2.68040 R27 2.88742 -0.00043 -0.00027 -0.00050 -0.00078 2.88664 R28 2.94893 0.00018 0.00149 0.00055 0.00208 2.95101 R29 2.06231 -0.00013 -0.00054 0.00003 -0.00051 2.06179 R30 2.70719 -0.00094 0.00091 -0.00214 -0.00119 2.70600 R31 2.63971 0.00085 -0.00051 0.00135 0.00084 2.64055 R32 2.93487 -0.00013 0.00006 0.00010 0.00015 2.93502 R33 2.07898 0.00009 -0.00006 0.00025 0.00019 2.07917 R34 2.67642 -0.00053 0.00051 -0.00073 -0.00023 2.67620 R35 2.89606 0.00005 -0.00017 0.00036 0.00014 2.89621 R36 2.07767 0.00003 0.00000 0.00034 0.00035 2.07801 R37 2.68042 0.00005 -0.00026 -0.00046 -0.00072 2.67970 R38 2.06522 -0.00002 -0.00009 -0.00014 -0.00024 2.06499 R39 2.71622 -0.00033 -0.00038 -0.00086 -0.00124 2.71499 R40 1.85319 0.00010 -0.00017 0.00021 0.00004 1.85323 R41 1.83459 0.00001 -0.00005 0.00014 0.00009 1.83468 R42 2.55066 0.00040 0.00045 0.00015 0.00060 2.55126 R43 2.28207 -0.00008 -0.00010 0.00002 -0.00008 2.28199 R44 2.73853 0.00008 -0.00002 0.00050 0.00048 2.73901 R45 2.91363 0.00009 -0.00029 0.00016 -0.00013 2.91350 R46 2.08267 -0.00004 0.00005 0.00027 0.00032 2.08298 R47 2.68955 0.00045 0.00018 0.00075 0.00092 2.69047 R48 2.89281 0.00001 0.00011 -0.00034 -0.00023 2.89258 R49 2.90658 -0.00010 -0.00018 0.00039 0.00021 2.90680 R50 2.05372 0.00005 0.00010 0.00006 0.00016 2.05387 R51 2.73347 0.00028 0.00012 0.00002 0.00014 2.73361 R52 2.65756 0.00004 0.00030 0.00006 0.00037 2.65793 R53 2.94858 -0.00002 0.00018 -0.00020 -0.00002 2.94856 R54 2.07962 0.00002 -0.00007 0.00010 0.00002 2.07964 R55 2.68323 -0.00020 0.00034 -0.00028 0.00006 2.68329 R56 2.90156 0.00025 0.00023 0.00037 0.00060 2.90216 R57 2.07385 0.00004 -0.00002 0.00026 0.00023 2.07409 R58 2.69733 -0.00021 0.00005 -0.00076 -0.00072 2.69662 R59 2.05833 0.00010 -0.00003 0.00025 0.00021 2.05854 R60 2.72009 -0.00104 0.00059 -0.00110 -0.00050 2.71959 R61 1.83945 -0.00002 -0.00009 -0.00004 -0.00013 1.83932 R62 1.83346 0.00003 -0.00009 0.00003 -0.00006 1.83340 R63 2.58521 0.00010 -0.00080 -0.00042 -0.00121 2.58399 R64 2.27615 0.00017 0.00038 0.00050 0.00088 2.27703 R65 6.46429 -0.00005 -0.01245 -0.00297 -0.01542 6.44887 R66 2.74083 -0.00020 0.00030 -0.00035 -0.00005 2.74078 R67 2.06700 -0.00001 -0.00005 -0.00006 -0.00011 2.06689 R68 2.06096 0.00002 -0.00002 0.00011 0.00009 2.06105 R69 2.06182 0.00014 -0.00016 -0.00014 -0.00030 2.06152 R70 2.90579 0.00009 0.00017 -0.00053 -0.00036 2.90542 R71 2.07990 -0.00003 0.00007 0.00013 0.00020 2.08010 R72 2.69364 0.00029 -0.00024 0.00070 0.00046 2.69410 R73 2.89263 0.00014 -0.00007 0.00016 0.00009 2.89272 R74 2.90033 -0.00003 -0.00008 0.00007 0.00000 2.90033 R75 2.07025 0.00003 0.00004 0.00012 0.00015 2.07040 R76 2.66433 0.00014 -0.00030 0.00049 0.00019 2.66452 R77 2.67608 -0.00036 0.00022 -0.00061 -0.00039 2.67569 R78 2.90375 -0.00006 -0.00020 -0.00009 -0.00029 2.90346 R79 2.05993 0.00003 0.00013 0.00009 0.00022 2.06016 R80 2.69456 -0.00010 -0.00021 0.00008 -0.00014 2.69442 R81 2.90668 -0.00019 -0.00026 0.00068 0.00042 2.90710 R82 2.07518 0.00002 0.00007 0.00005 0.00012 2.07529 R83 2.69030 -0.00056 0.00005 -0.00064 -0.00059 2.68970 R84 2.07042 0.00009 -0.00008 0.00018 0.00010 2.07052 R85 1.83489 -0.00002 -0.00006 -0.00002 -0.00008 1.83481 R86 1.84045 -0.00010 0.00001 -0.00010 -0.00009 1.84036 R87 1.84489 -0.00024 -0.00010 -0.00013 -0.00023 1.84466 R88 2.51859 0.00016 -0.00010 0.00017 0.00006 2.51865 R89 2.29162 -0.00001 0.00001 0.00009 0.00010 2.29173 R90 2.72940 -0.00007 -0.00002 0.00014 0.00012 2.72951 R91 2.06457 0.00002 0.00000 -0.00001 -0.00001 2.06456 R92 2.05831 0.00001 0.00000 0.00001 0.00000 2.05831 R93 2.06431 0.00000 0.00001 -0.00001 -0.00001 2.06430 R94 2.06073 0.00001 0.00006 -0.00006 0.00001 2.06073 R95 2.06264 -0.00004 0.00002 -0.00011 -0.00009 2.06255 R96 2.06271 0.00000 -0.00006 -0.00001 -0.00007 2.06264 A1 2.18189 0.00029 0.00029 -0.00127 -0.00096 2.18093 A2 2.17328 -0.00103 -0.00106 0.00126 0.00017 2.17346 A3 1.92406 0.00072 0.00100 -0.00019 0.00079 1.92485 A4 1.93433 -0.00015 -0.00043 -0.00154 -0.00198 1.93235 A5 1.93705 -0.00010 0.00007 -0.00087 -0.00077 1.93628 A6 1.86646 -0.00083 -0.00281 0.00074 -0.00209 1.86438 A7 1.89073 0.00011 -0.00023 -0.00070 -0.00094 1.88979 A8 1.97162 0.00018 -0.00037 0.00048 0.00010 1.97172 A9 1.86293 0.00082 0.00394 0.00201 0.00594 1.86887 A10 1.92971 0.00022 0.00033 -0.00042 -0.00005 1.92966 A11 1.86397 -0.00004 -0.00055 0.00080 0.00024 1.86421 A12 1.93747 -0.00015 0.00017 0.00021 0.00037 1.93784 A13 1.90418 -0.00019 0.00020 0.00038 0.00057 1.90475 A14 1.87783 0.00017 -0.00035 0.00039 0.00003 1.87786 A15 1.95108 0.00000 0.00022 -0.00138 -0.00116 1.94992 A16 1.92701 -0.00007 -0.00002 0.00111 0.00111 1.92812 A17 1.87850 0.00004 0.00019 -0.00072 -0.00054 1.87796 A18 1.94227 0.00000 0.00005 0.00055 0.00061 1.94288 A19 1.90875 0.00002 0.00025 -0.00043 -0.00018 1.90856 A20 1.86376 0.00006 -0.00041 -0.00029 -0.00071 1.86305 A21 1.94390 -0.00004 -0.00007 -0.00020 -0.00026 1.94364 A22 2.11714 0.00008 0.00000 0.00141 0.00143 2.11857 A23 2.09961 0.00008 -0.00024 0.00066 0.00040 2.10001 A24 2.06643 -0.00016 0.00024 -0.00206 -0.00184 2.06460 A25 2.05111 -0.00046 -0.00044 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0.00212 0.00043 0.00255 0.26602 D162 -1.80995 -0.00004 0.00222 -0.00019 0.00203 -1.80792 D163 0.23753 -0.00008 0.00240 -0.00048 0.00192 0.23945 D164 2.36044 -0.00009 0.00218 0.00043 0.00260 2.36305 D165 0.83237 0.00005 -0.00106 0.00377 0.00271 0.83508 D166 2.97583 0.00014 -0.00138 0.00377 0.00240 2.97822 D167 -1.23992 0.00010 -0.00120 0.00375 0.00255 -1.23737 D168 -1.31668 -0.00076 -0.00052 -0.00134 -0.00186 -1.31854 D169 0.71051 -0.00010 -0.00098 -0.00019 -0.00117 0.70934 D170 2.83365 -0.00036 -0.00027 -0.00082 -0.00109 2.83256 D171 2.94331 -0.00051 -0.00058 -0.00171 -0.00228 2.94102 D172 -1.31270 0.00014 -0.00103 -0.00056 -0.00159 -1.31429 D173 0.81045 -0.00012 -0.00032 -0.00119 -0.00151 0.80894 D174 0.85407 -0.00051 -0.00095 -0.00164 -0.00258 0.85149 D175 2.88125 0.00015 -0.00140 -0.00049 -0.00189 2.87936 D176 -1.27879 -0.00011 -0.00069 -0.00112 -0.00181 -1.28060 D177 -1.37549 0.00021 -0.00654 0.01160 0.00507 -1.37042 D178 2.76313 0.00009 -0.00633 0.01215 0.00582 2.76895 D179 0.70098 0.00006 -0.00681 0.01272 0.00592 0.70690 D180 -3.07944 -0.00033 -0.00600 -0.00340 -0.00940 -3.08883 D181 -1.02361 -0.00037 -0.00601 -0.00383 -0.00984 -1.03345 D182 1.15033 -0.00049 -0.00602 -0.00399 -0.01001 1.14032 D183 0.99697 -0.00022 -0.01314 -0.01716 -0.03031 0.96665 D184 -2.16702 -0.00029 -0.01315 -0.01643 -0.02961 -2.19663 D185 2.26027 -0.00018 -0.00606 -0.01536 -0.02138 2.23888 D186 1.26918 -0.00002 0.00517 0.01114 0.01631 1.28550 D187 -2.96155 -0.00003 0.00478 0.01065 0.01544 -2.94612 D188 -0.87419 0.00000 0.00484 0.01060 0.01544 -0.85876 D189 -3.03417 -0.00037 0.00003 -0.00107 -0.00105 -3.03521 D190 1.10791 0.00013 0.00057 0.00005 0.00062 1.10853 D191 -0.97679 -0.00005 0.00007 -0.00042 -0.00035 -0.97714 D192 1.13931 -0.00034 0.00007 -0.00073 -0.00066 1.13865 D193 -1.00179 0.00015 0.00061 0.00039 0.00101 -1.00079 D194 -3.08649 -0.00003 0.00011 -0.00008 0.00004 -3.08645 D195 -1.01589 -0.00023 -0.00099 0.00071 -0.00028 -1.01616 D196 3.12619 0.00027 -0.00044 0.00183 0.00139 3.12758 D197 1.04149 0.00009 -0.00094 0.00136 0.00042 1.04191 D198 0.98252 -0.00012 -0.00145 -0.00019 -0.00164 0.98089 D199 -1.10463 -0.00005 -0.00124 -0.00023 -0.00147 -1.10610 D200 3.13900 0.00003 -0.00107 -0.00029 -0.00135 3.13764 D201 2.51422 0.00005 -0.00311 0.01480 0.01168 2.52590 D202 -0.67132 -0.00010 -0.00353 0.01168 0.00815 -0.66317 D203 -1.73510 0.00015 -0.00400 0.01607 0.01207 -1.72303 D204 1.36255 0.00000 -0.00442 0.01296 0.00853 1.37109 D205 0.34356 0.00008 -0.00392 0.01533 0.01141 0.35497 D206 -2.84198 -0.00007 -0.00434 0.01221 0.00787 -2.83410 D207 2.98512 0.00001 0.00144 0.00049 0.00193 2.98705 D208 0.92741 -0.00003 0.00176 0.00038 0.00215 0.92956 D209 -1.11045 0.00000 0.00161 0.00055 0.00216 -1.10828 D210 0.95763 0.00008 0.00114 0.00093 0.00207 0.95970 D211 -1.10008 0.00004 0.00146 0.00083 0.00228 -1.09779 D212 -3.13793 0.00006 0.00130 0.00100 0.00230 -3.13563 D213 -1.20026 0.00012 0.00146 0.00147 0.00293 -1.19733 D214 3.02521 0.00008 0.00178 0.00137 0.00315 3.02836 D215 0.98736 0.00011 0.00162 0.00154 0.00316 0.99052 D216 -0.94660 0.00000 0.00048 -0.00024 0.00025 -0.94635 D217 -3.04265 0.00005 0.00035 -0.00004 0.00031 -3.04234 D218 1.13183 -0.00004 -0.00006 -0.00034 -0.00040 1.13143 D219 -2.96497 -0.00006 0.00021 -0.00068 -0.00047 -2.96544 D220 -0.86446 0.00000 0.00003 0.00008 0.00011 -0.86435 D221 1.18099 0.00005 0.00044 -0.00002 0.00042 1.18141 D222 -1.02795 -0.00014 -0.00144 -0.00078 -0.00222 -1.03018 D223 0.99269 0.00001 -0.00118 0.00017 -0.00101 0.99169 D224 3.10816 0.00015 -0.00085 0.00055 -0.00030 3.10786 D225 1.02724 -0.00014 -0.00185 -0.00102 -0.00286 1.02438 D226 3.04789 0.00000 -0.00158 -0.00006 -0.00164 3.04624 D227 -1.11983 0.00015 -0.00125 0.00031 -0.00094 -1.12077 D228 3.07266 -0.00018 -0.00158 -0.00135 -0.00292 3.06974 D229 -1.18988 -0.00003 -0.00132 -0.00039 -0.00170 -1.19158 D230 0.92559 0.00011 -0.00099 -0.00001 -0.00100 0.92459 D231 -0.78708 -0.00006 0.00208 -0.00103 0.00106 -0.78602 D232 1.36829 -0.00003 0.00192 -0.00071 0.00121 1.36949 D233 -2.84617 -0.00002 0.00210 -0.00078 0.00132 -2.84485 D234 -1.00504 -0.00013 0.00047 0.00076 0.00123 -1.00381 D235 1.03780 0.00001 0.00061 0.00012 0.00073 1.03853 D236 3.11073 0.00002 0.00075 0.00076 0.00151 3.11224 D237 -3.05306 -0.00012 0.00025 0.00087 0.00113 -3.05193 D238 -1.01022 0.00002 0.00040 0.00023 0.00063 -1.00960 D239 1.06271 0.00003 0.00054 0.00087 0.00141 1.06412 D240 1.15077 -0.00029 -0.00012 -0.00020 -0.00032 1.15045 D241 -3.08958 -0.00015 0.00003 -0.00084 -0.00082 -3.09040 D242 -1.01665 -0.00015 0.00017 -0.00021 -0.00004 -1.01668 D243 -1.55715 0.00008 -0.00137 0.00964 0.00827 -1.54888 D244 2.60537 0.00018 -0.00046 0.01077 0.01032 2.61569 D245 0.55506 0.00005 -0.00097 0.00937 0.00841 0.56347 D246 3.08830 -0.00003 -0.00100 -0.00052 -0.00152 3.08678 D247 -0.00737 0.00011 -0.00054 0.00267 0.00213 -0.00523 D248 1.06347 0.00000 0.00008 -0.00043 -0.00035 1.06313 D249 -3.13242 -0.00001 0.00011 -0.00059 -0.00049 -3.13291 D250 -1.04348 -0.00001 0.00006 -0.00061 -0.00055 -1.04403 Item Value Threshold Converged? Maximum Force 0.004068 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.081299 0.001800 NO RMS Displacement 0.017564 0.001200 NO Predicted change in Energy=-9.823769D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:27:57 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351910 0.032092 2.140536 2 6 0 -4.432354 -0.483314 0.047807 3 6 0 -5.724168 0.037960 0.685578 4 6 0 -5.798338 -0.369474 2.162391 5 6 0 -4.484922 -0.118093 2.842732 6 1 0 -6.559397 -0.428403 0.140091 7 1 0 -6.577240 0.242651 2.637110 8 1 0 -4.469102 -0.064200 3.923608 9 1 0 -4.417149 -1.575176 0.043135 10 8 0 -3.263716 -0.013226 0.779834 11 8 0 -4.363372 0.065283 -1.226517 12 8 0 -5.784697 1.447753 0.628146 13 1 0 -5.604923 1.697272 -0.293720 14 8 0 -6.074696 -1.764759 2.303268 15 1 0 -7.018933 -1.904838 2.122600 16 6 0 -2.027159 0.400257 2.734840 17 8 0 -1.638225 -0.071137 3.919363 18 8 0 -1.268320 1.164637 2.148514 19 6 0 -2.209116 -1.212397 4.597935 20 1 0 -2.882848 -0.864741 5.384330 21 1 0 -2.740903 -1.867508 3.907134 22 1 0 -1.363528 -1.734129 5.047780 23 6 0 -2.524086 0.148232 -2.804639 24 6 0 -1.298347 -1.305035 -1.231818 25 6 0 -2.183172 -2.488294 -1.737378 26 6 0 -3.528379 -2.069189 -2.390860 27 6 0 -3.822013 -0.565007 -2.401074 28 1 0 -2.188382 -0.249804 -3.771767 29 1 0 -2.421476 -3.065791 -0.831698 30 1 0 -3.397757 -2.315794 -3.454497 31 1 0 -4.568775 -0.374519 -3.175769 32 1 0 -1.519492 -1.172635 -0.171646 33 8 0 -1.510493 -0.019924 -1.826770 34 8 0 0.069876 -1.588616 -1.239068 35 8 0 -1.530933 -3.318152 -2.681568 36 1 0 -0.728088 -3.698645 -2.266338 37 8 0 -4.650234 -2.756237 -1.861485 38 1 0 -4.570036 -3.692521 -2.105466 39 6 0 -2.802928 1.629396 -3.053230 40 8 0 -2.086462 2.481208 -2.289174 41 8 0 -3.608815 1.982085 -3.880517 42 6 0 1.703501 -0.389511 -2.595353 43 6 0 2.633656 -1.073169 -0.456235 44 6 0 3.002071 -2.336815 -1.252200 45 6 0 1.858151 -2.799931 -2.206949 46 6 0 0.850816 -1.664896 -2.442583 47 1 0 2.549078 -0.639102 -3.256941 48 1 0 3.194643 -3.136018 -0.520564 49 1 0 2.339093 -3.037648 -3.164457 50 1 0 0.232079 -1.844363 -3.320992 51 1 0 1.840902 -1.291972 0.254354 52 8 0 2.189068 0.002199 -1.315581 53 8 0 3.778034 -0.587086 0.201342 54 8 0 4.143202 -2.094420 -2.061696 55 1 0 4.800994 -1.665155 -1.486886 56 8 0 1.132192 -3.924861 -1.713174 57 1 0 1.655769 -4.725176 -1.876385 58 6 0 0.966882 0.769560 -3.271335 59 8 0 1.241696 2.033942 -2.829101 60 8 0 0.157135 0.585171 -4.144389 61 6 0 2.621256 2.481547 -2.829721 62 1 0 2.929665 2.681119 -3.859938 63 1 0 2.632367 3.412430 -2.261505 64 1 0 3.279648 1.749700 -2.359613 65 6 0 5.038119 0.297294 2.010292 66 6 0 4.353806 2.548707 1.542460 67 6 0 2.948228 2.070574 1.153471 68 6 0 2.614467 0.792499 1.938192 69 6 0 3.670528 -0.274405 1.601987 70 1 0 5.026506 0.444586 3.101074 71 1 0 2.951835 1.831862 0.089744 72 1 0 2.704213 0.998131 3.013227 73 1 0 3.478482 -1.191719 2.169566 74 1 0 4.686549 3.364516 0.891235 75 8 0 5.315195 1.534017 1.357419 76 8 0 4.249167 2.985870 2.885127 77 1 0 5.069378 3.445277 3.127866 78 8 0 1.967732 3.090795 1.328864 79 1 0 2.137560 3.502296 2.195042 80 8 0 1.301814 0.321172 1.654180 81 1 0 0.652846 0.729773 2.258135 82 6 0 6.150244 -0.715447 1.726107 83 8 0 7.288667 -0.144379 1.333344 84 8 0 5.986988 -1.903895 1.904025 85 6 0 8.394430 -1.048682 1.119317 86 1 0 8.148998 -1.768777 0.335215 87 1 0 9.227794 -0.415978 0.816711 88 1 0 8.627771 -1.586307 2.041170 89 6 0 -2.323251 3.880617 -2.583139 90 1 0 -1.687940 4.437399 -1.893539 91 1 0 -2.049789 4.095721 -3.617654 92 1 0 -3.374502 4.127276 -2.423755 93 19 0 -0.208827 1.806340 -0.240064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0800565 0.0379414 0.0346999 Leave Link 202 at Thu Oct 23 13:27:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9450.5597046818 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:27:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 781 785 790 803 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:28:00 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:28:00 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.003981 0.002462 -0.001518 Rot= 1.000000 0.000165 -0.000014 0.000071 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84370807223 Leave Link 401 at Thu Oct 23 13:28:21 2014, MaxMem= 1048576000 cpu: 161.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07095628954 DIIS: error= 4.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07095628954 IErMin= 1 ErrMin= 4.74D-04 ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=6.84D-03 OVMax= 5.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.34D-05 CP: 1.00D+00 E= -3496.07327598372 Delta-E= -0.002319694180 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07327598372 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.390D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.390D-01 0.104D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.40D-03 DE=-2.32D-03 OVMax= 1.60D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 1.04D+00 E= -3496.07325057664 Delta-E= 0.000025407082 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07327598372 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: -0.482D-01 0.655D+00 0.393D+00 Coeff-En: 0.000D+00 0.624D+00 0.376D+00 Coeff: -0.193D-01 0.637D+00 0.383D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=9.77D-04 DE= 2.54D-05 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.32D-06 CP: 1.00D+00 1.07D+00 4.40D-01 E= -3496.07331837401 Delta-E= -0.000067797373 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07331837401 IErMin= 4 ErrMin= 6.05D-05 ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 4.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.226D+00 0.210D+00 0.584D+00 Coeff: -0.201D-01 0.226D+00 0.210D+00 0.584D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=2.98D-04 DE=-6.78D-05 OVMax= 4.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 1.07D+00 4.68D-01 6.16D-01 E= -3496.07332071098 Delta-E= -0.000002336968 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07332071098 IErMin= 5 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02 0.618D-01 0.869D-01 0.394D+00 0.464D+00 Coeff: -0.645D-02 0.618D-01 0.869D-01 0.394D+00 0.464D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.04D-04 DE=-2.34D-06 OVMax= 1.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.07D+00 4.77D-01 7.33D-01 5.99D-01 E= -3496.07332155946 Delta-E= -0.000000848475 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07332155946 IErMin= 6 ErrMin= 3.91D-06 ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.684D-02 0.214D-01 0.127D+00 0.204D+00 0.642D+00 Coeff: -0.114D-02 0.684D-02 0.214D-01 0.127D+00 0.204D+00 0.642D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=2.22D-05 DE=-8.48D-07 OVMax= 3.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.07D+00 4.81D-01 7.43D-01 6.33D-01 CP: 7.39D-01 E= -3496.07332157841 Delta-E= -0.000000018954 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07332157841 IErMin= 7 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.490D-02 0.121D-02 0.232D-01 0.594D-01 0.369D+00 Coeff-Com: 0.552D+00 Coeff: 0.184D-03-0.490D-02 0.121D-02 0.232D-01 0.594D-01 0.369D+00 Coeff: 0.552D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.02D-05 DE=-1.90D-08 OVMax= 1.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.07D+00 4.81D-01 7.45D-01 6.39D-01 CP: 8.08D-01 6.25D-01 E= -3496.07332158273 Delta-E= -0.000000004318 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07332158273 IErMin= 8 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 6.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.406D-02-0.164D-02 0.490D-03 0.150D-01 0.166D+00 Coeff-Com: 0.357D+00 0.467D+00 Coeff: 0.251D-03-0.406D-02-0.164D-02 0.490D-03 0.150D-01 0.166D+00 Coeff: 0.357D+00 0.467D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=6.32D-06 DE=-4.32D-09 OVMax= 6.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.07D+00 4.81D-01 7.45D-01 6.42D-01 CP: 8.15D-01 6.82D-01 5.80D-01 E= -3496.07332158352 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07332158352 IErMin= 9 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.148D-02-0.974D-03-0.287D-02-0.321D-03 0.364D-01 Coeff-Com: 0.115D+00 0.277D+00 0.577D+00 Coeff: 0.106D-03-0.148D-02-0.974D-03-0.287D-02-0.321D-03 0.364D-01 Coeff: 0.115D+00 0.277D+00 0.577D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.73D-06 DE=-7.88D-10 OVMax= 1.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.14D-09 CP: 1.00D+00 1.07D+00 4.81D-01 7.45D-01 6.42D-01 CP: 8.20D-01 6.93D-01 6.63D-01 7.30D-01 E= -3496.07332158415 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07332158415 IErMin=10 ErrMin= 5.78D-08 ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.243D-03-0.285D-03-0.156D-02-0.207D-02-0.158D-02 Coeff-Com: 0.155D-01 0.906D-01 0.299D+00 0.600D+00 Coeff: 0.238D-04-0.243D-03-0.285D-03-0.156D-02-0.207D-02-0.158D-02 Coeff: 0.155D-01 0.906D-01 0.299D+00 0.600D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=3.70D-07 DE=-6.28D-10 OVMax= 4.18D-07 SCF Done: E(RB3LYP) = -3496.07332158 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470010951952D+03 PE=-2.707301636225D+04 EE= 1.065637238403D+04 Leave Link 502 at Thu Oct 23 13:33:29 2014, MaxMem= 1048576000 cpu: 2455.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:33:30 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:33:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:35:07 2014, MaxMem= 1048576000 cpu: 774.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.31192675D-01 7.80543961D-02 1.51907033D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022356 -0.000314305 -0.000864925 2 6 0.000248725 -0.000571243 -0.000512672 3 6 -0.000096041 0.000361499 0.000050892 4 6 -0.000004936 -0.000012314 0.000037380 5 6 0.000104440 0.000091428 0.000192562 6 1 0.000060460 -0.000097608 -0.000053736 7 1 0.000029112 0.000021076 -0.000031323 8 1 -0.000053428 -0.000036121 0.000009651 9 1 0.000114892 -0.000101569 0.000149720 10 8 0.000301582 0.000550147 0.000072629 11 8 -0.000812433 0.000454963 -0.000340987 12 8 0.000179859 -0.000263759 0.000382452 13 1 -0.000058605 0.000011712 -0.000317216 14 8 -0.000023749 -0.000041916 -0.000060016 15 1 -0.000039452 0.000006921 0.000050876 16 6 -0.000070423 0.000300819 0.000550774 17 8 0.000184050 0.000227300 0.000013867 18 8 -0.000530167 -0.000691879 0.000408407 19 6 -0.000200823 -0.000075266 0.000011274 20 1 -0.000019289 -0.000053635 -0.000027760 21 1 -0.000004792 -0.000004933 -0.000077048 22 1 -0.000008365 0.000041076 0.000000352 23 6 -0.000131787 0.000303655 0.000267300 24 6 -0.000880796 0.001293555 -0.000441358 25 6 -0.000048666 -0.000511027 -0.000381457 26 6 0.000088527 -0.000030671 0.000003692 27 6 0.000551827 -0.000127079 0.000633840 28 1 -0.000108071 -0.000047531 0.000024513 29 1 -0.000089559 0.000034394 0.000052203 30 1 0.000014481 -0.000060683 0.000063994 31 1 0.000088189 0.000071150 0.000003758 32 1 0.000018865 -0.000021346 0.000079780 33 8 0.000397326 -0.000893006 0.000046054 34 8 0.000861180 -0.000585007 -0.000110793 35 8 -0.000219161 0.000314993 0.000356659 36 1 0.000009494 0.000001219 0.000004376 37 8 -0.000042969 -0.000034883 0.000151784 38 1 -0.000081876 0.000033443 -0.000022985 39 6 -0.000178546 -0.000102400 -0.000403734 40 8 -0.000145813 0.000077114 0.000144363 41 8 0.000032771 -0.000157708 0.000122699 42 6 -0.000178726 0.000149195 -0.000257559 43 6 0.000312678 -0.000093906 0.000051056 44 6 0.000173232 -0.000006235 -0.000090021 45 6 0.000163805 -0.000217098 0.000073029 46 6 -0.000695845 0.000333649 0.000621022 47 1 -0.000044628 0.000064736 0.000069402 48 1 0.000018909 0.000076108 0.000066255 49 1 -0.000043418 0.000001950 0.000004790 50 1 0.000035174 -0.000002711 -0.000072915 51 1 -0.000006241 -0.000016231 0.000007472 52 8 0.000169496 0.000157698 0.000155895 53 8 -0.000628065 0.000242781 0.000430316 54 8 -0.000185777 0.000103832 0.000093993 55 1 0.000107727 -0.000130525 0.000068949 56 8 -0.000005013 0.000149365 -0.000272667 57 1 0.000074846 -0.000038837 0.000130717 58 6 0.000324266 -0.000046664 -0.000250302 59 8 -0.000003899 0.000004893 -0.000351729 60 8 0.000124435 0.000144863 0.000107351 61 6 -0.000122024 -0.000024141 0.000144342 62 1 0.000032130 -0.000027051 0.000000346 63 1 -0.000073989 0.000044375 -0.000042427 64 1 0.000021099 -0.000114703 -0.000044287 65 6 -0.000071780 -0.000227127 0.000422454 66 6 -0.000222750 0.000309341 0.000362677 67 6 0.000029875 0.000040547 -0.000036171 68 6 -0.000225297 0.000121914 0.000105893 69 6 0.000376791 -0.000238385 -0.000862445 70 1 0.000035232 0.000132976 -0.000099475 71 1 -0.000030551 -0.000017732 0.000071714 72 1 0.000037424 -0.000035666 -0.000031735 73 1 -0.000114214 0.000011842 0.000088733 74 1 -0.000002099 -0.000028912 -0.000007666 75 8 0.000230575 -0.000012409 -0.000320981 76 8 0.000015423 -0.000111774 -0.000274287 77 1 0.000025871 0.000017268 0.000013005 78 8 0.000197453 0.000012146 -0.000009203 79 1 -0.000100648 -0.000050457 -0.000020709 80 8 0.000113581 -0.000164063 0.000006788 81 1 0.000288707 0.000156260 -0.000109240 82 6 -0.000312595 -0.000239350 0.000089148 83 8 0.000189007 0.000050042 0.000027494 84 8 0.000237236 0.000030575 -0.000079187 85 6 -0.000109719 0.000105130 0.000004211 86 1 -0.000001416 -0.000010845 -0.000008685 87 1 0.000027384 -0.000026104 -0.000006576 88 1 0.000018893 0.000000450 -0.000001281 89 6 0.000138672 0.000020538 -0.000059009 90 1 -0.000004324 0.000036088 0.000021871 91 1 -0.000006497 -0.000035010 0.000031642 92 1 0.000002693 0.000027488 0.000041896 93 19 0.000208509 0.000009309 -0.000243745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293555 RMS 0.000245553 Leave Link 716 at Thu Oct 23 13:35:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186066 RMS 0.000421341 Search for a local minimum. Step number 73 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42134D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 DE= -8.49D-05 DEPred=-9.82D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 3.1423D+00 5.1600D-01 Trust test= 8.64D-01 RLast= 1.72D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 0 ITU= -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 ITU= 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00102 0.00167 0.00275 0.00326 0.00343 Eigenvalues --- 0.00376 0.00405 0.00440 0.00497 0.00545 Eigenvalues --- 0.00584 0.00630 0.00756 0.00959 0.01049 Eigenvalues --- 0.01125 0.01236 0.01310 0.01375 0.01501 Eigenvalues --- 0.01518 0.01525 0.01537 0.01556 0.01576 Eigenvalues --- 0.01617 0.01645 0.01710 0.01720 0.01827 Eigenvalues --- 0.01938 0.02027 0.02089 0.02141 0.02235 Eigenvalues --- 0.02393 0.02500 0.02752 0.02788 0.02981 Eigenvalues --- 0.03170 0.03439 0.03553 0.03615 0.03733 Eigenvalues --- 0.03791 0.03992 0.04084 0.04215 0.04336 Eigenvalues --- 0.04403 0.04481 0.04531 0.04566 0.04748 Eigenvalues --- 0.04828 0.04909 0.04932 0.05010 0.05084 Eigenvalues --- 0.05137 0.05279 0.05326 0.05382 0.05466 Eigenvalues --- 0.05604 0.05709 0.05742 0.05799 0.05956 Eigenvalues --- 0.06017 0.06131 0.06211 0.06275 0.06398 Eigenvalues --- 0.06525 0.06549 0.06586 0.06666 0.06772 Eigenvalues --- 0.06883 0.07080 0.07192 0.07333 0.07436 Eigenvalues --- 0.07522 0.07660 0.07735 0.07816 0.07963 Eigenvalues --- 0.08181 0.08327 0.08567 0.09015 0.09128 Eigenvalues --- 0.09510 0.09745 0.10112 0.10199 0.10225 Eigenvalues --- 0.10317 0.10345 0.10378 0.10405 0.10777 Eigenvalues --- 0.10784 0.10829 0.10917 0.11592 0.12020 Eigenvalues --- 0.12326 0.12798 0.13580 0.14560 0.15013 Eigenvalues --- 0.15140 0.15447 0.15651 0.15656 0.15829 Eigenvalues --- 0.15904 0.15938 0.15962 0.15972 0.15993 Eigenvalues --- 0.16003 0.16008 0.16014 0.16019 0.16026 Eigenvalues --- 0.16030 0.16065 0.16092 0.16141 0.16168 Eigenvalues --- 0.16328 0.16378 0.16623 0.16661 0.16854 Eigenvalues --- 0.17396 0.17709 0.18117 0.18549 0.18964 Eigenvalues --- 0.19317 0.19563 0.19825 0.19899 0.20196 Eigenvalues --- 0.20767 0.21192 0.21448 0.21959 0.22688 Eigenvalues --- 0.23319 0.23620 0.23880 0.23947 0.24434 Eigenvalues --- 0.24439 0.24762 0.24830 0.24937 0.24987 Eigenvalues --- 0.25031 0.25278 0.25535 0.25810 0.25983 Eigenvalues --- 0.26165 0.26408 0.26627 0.26701 0.26783 Eigenvalues --- 0.26821 0.27104 0.27648 0.28238 0.28576 Eigenvalues --- 0.28649 0.29449 0.29615 0.29803 0.31014 Eigenvalues --- 0.31139 0.31282 0.31380 0.31480 0.31505 Eigenvalues --- 0.31591 0.31604 0.31658 0.31692 0.31722 Eigenvalues --- 0.31743 0.31794 0.31929 0.31942 0.31995 Eigenvalues --- 0.32063 0.32088 0.32141 0.32463 0.32862 Eigenvalues --- 0.33344 0.33512 0.33576 0.33974 0.34058 Eigenvalues --- 0.34129 0.34169 0.34192 0.34223 0.34239 Eigenvalues --- 0.34373 0.34386 0.34461 0.35330 0.36983 Eigenvalues --- 0.37647 0.38576 0.38847 0.39618 0.39936 Eigenvalues --- 0.40694 0.41102 0.41350 0.41879 0.42534 Eigenvalues --- 0.42798 0.43177 0.43266 0.43479 0.43858 Eigenvalues --- 0.44126 0.44333 0.44446 0.44562 0.45098 Eigenvalues --- 0.45442 0.45707 0.45802 0.45941 0.46046 Eigenvalues --- 0.46814 0.48584 0.49757 0.50519 0.52154 Eigenvalues --- 0.52218 0.52942 0.54352 0.55854 0.56463 Eigenvalues --- 0.56946 0.57650 0.57789 0.57876 0.57935 Eigenvalues --- 0.58034 0.58220 0.61040 0.63525 0.73935 Eigenvalues --- 0.91485 0.97422 0.98281 0.99552 1.01459 Eigenvalues --- 1.73589 2.47236 5.21617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-5.49541015D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.46D-04 SmlDif= 1.00D-05 RMS Error= 0.4164714858D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01335 0.18680 -0.15578 -0.01835 -0.02603 Iteration 1 RMS(Cart)= 0.01334992 RMS(Int)= 0.00010127 Iteration 2 RMS(Cart)= 0.00018913 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000892 ITry= 1 IFail=0 DXMaxC= 9.35D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53488 -0.00021 0.00002 0.00025 0.00028 2.53515 R2 2.57817 0.00072 0.00007 -0.00020 -0.00013 2.57804 R3 2.83062 -0.00030 -0.00013 0.00023 0.00009 2.83072 R4 2.89521 0.00019 -0.00013 -0.00044 -0.00057 2.89463 R5 2.06354 0.00010 0.00001 0.00032 0.00033 2.06387 R6 2.75314 0.00075 -0.00037 -0.00060 -0.00097 2.75217 R7 2.62503 0.00024 -0.00003 -0.00005 -0.00008 2.62496 R8 2.89842 -0.00040 -0.00001 -0.00012 -0.00013 2.89829 R9 2.08098 0.00002 -0.00005 0.00005 0.00000 2.08098 R10 2.66878 -0.00026 0.00016 -0.00026 -0.00010 2.66868 R11 2.83529 -0.00081 -0.00006 -0.00008 -0.00013 2.83516 R12 2.07590 -0.00002 0.00000 0.00004 0.00004 2.07594 R13 2.70108 0.00005 -0.00005 -0.00029 -0.00034 2.70074 R14 2.04532 0.00001 -0.00004 -0.00016 -0.00020 2.04511 R15 2.71879 -0.00014 0.00037 0.00014 0.00051 2.71930 R16 1.83645 0.00029 -0.00009 0.00004 -0.00005 1.83641 R17 1.83590 0.00003 -0.00004 -0.00008 -0.00012 1.83578 R18 2.51878 -0.00013 0.00000 0.00029 0.00030 2.51908 R19 2.31743 -0.00096 0.00005 -0.00024 -0.00018 2.31725 R20 2.73119 0.00013 -0.00009 0.00025 0.00015 2.73135 R21 2.06421 -0.00003 0.00003 -0.00011 -0.00008 2.06413 R22 2.06073 0.00006 -0.00002 0.00005 0.00004 2.06077 R23 2.06109 -0.00003 0.00002 -0.00001 0.00001 2.06109 R24 2.90071 0.00018 -0.00005 -0.00028 -0.00033 2.90038 R25 2.07566 -0.00004 0.00005 0.00010 0.00015 2.07581 R26 2.68040 -0.00016 -0.00012 -0.00020 -0.00032 2.68008 R27 2.88664 -0.00007 0.00010 -0.00003 0.00007 2.88671 R28 2.95101 0.00050 0.00001 0.00012 0.00012 2.95112 R29 2.06179 0.00007 -0.00009 0.00012 0.00004 2.06183 R30 2.70600 -0.00108 0.00048 -0.00105 -0.00058 2.70541 R31 2.64055 0.00125 -0.00043 0.00083 0.00040 2.64095 R32 2.93502 -0.00002 0.00023 -0.00042 -0.00018 2.93484 R33 2.07917 0.00004 -0.00007 0.00008 0.00002 2.07918 R34 2.67620 -0.00052 0.00037 -0.00047 -0.00010 2.67610 R35 2.89621 -0.00013 0.00004 -0.00013 -0.00007 2.89614 R36 2.07801 -0.00005 -0.00002 0.00009 0.00007 2.07808 R37 2.67970 0.00014 -0.00011 0.00007 -0.00004 2.67966 R38 2.06499 -0.00005 -0.00008 -0.00002 -0.00010 2.06488 R39 2.71499 0.00041 0.00043 -0.00018 0.00025 2.71524 R40 1.85323 0.00001 -0.00005 -0.00008 -0.00013 1.85310 R41 1.83468 -0.00003 -0.00002 -0.00007 -0.00009 1.83459 R42 2.55126 0.00019 -0.00005 0.00030 0.00025 2.55152 R43 2.28199 -0.00015 0.00005 -0.00005 0.00000 2.28199 R44 2.73901 0.00002 0.00014 0.00046 0.00060 2.73961 R45 2.91350 0.00076 -0.00033 -0.00009 -0.00043 2.91308 R46 2.08298 -0.00009 0.00004 -0.00005 -0.00001 2.08297 R47 2.69047 0.00053 0.00020 0.00084 0.00104 2.69151 R48 2.89258 0.00005 0.00012 0.00010 0.00022 2.89280 R49 2.90680 -0.00028 0.00028 0.00051 0.00079 2.90759 R50 2.05387 0.00001 -0.00006 0.00007 0.00000 2.05388 R51 2.73361 0.00022 -0.00002 0.00017 0.00015 2.73377 R52 2.65793 -0.00009 0.00025 -0.00002 0.00023 2.65816 R53 2.94856 -0.00006 0.00000 0.00046 0.00046 2.94903 R54 2.07964 -0.00001 0.00000 0.00012 0.00013 2.07977 R55 2.68329 -0.00016 0.00009 -0.00035 -0.00026 2.68303 R56 2.90216 0.00028 -0.00026 0.00008 -0.00018 2.90198 R57 2.07409 -0.00002 0.00006 0.00017 0.00023 2.07432 R58 2.69662 -0.00018 -0.00025 -0.00091 -0.00116 2.69546 R59 2.05854 0.00004 -0.00008 0.00001 -0.00007 2.05847 R60 2.71959 -0.00073 0.00039 -0.00107 -0.00068 2.71891 R61 1.83932 0.00006 -0.00001 0.00004 0.00003 1.83935 R62 1.83340 0.00005 -0.00001 0.00004 0.00003 1.83343 R63 2.58399 -0.00022 -0.00070 -0.00129 -0.00199 2.58200 R64 2.27703 -0.00018 0.00017 0.00025 0.00042 2.27746 R65 6.44887 -0.00028 -0.00551 0.00011 -0.00540 6.44347 R66 2.74078 -0.00017 0.00001 -0.00036 -0.00034 2.74044 R67 2.06689 0.00000 -0.00002 -0.00002 -0.00005 2.06684 R68 2.06105 0.00002 0.00002 0.00007 0.00009 2.06113 R69 2.06152 0.00007 -0.00010 -0.00005 -0.00015 2.06136 R70 2.90542 0.00014 -0.00030 -0.00018 -0.00048 2.90494 R71 2.08010 -0.00008 0.00011 0.00012 0.00023 2.08034 R72 2.69410 0.00022 -0.00016 0.00068 0.00052 2.69462 R73 2.89272 0.00010 0.00002 0.00039 0.00041 2.89313 R74 2.90033 -0.00007 0.00010 -0.00025 -0.00015 2.90017 R75 2.07040 -0.00002 -0.00001 0.00004 0.00004 2.07043 R76 2.66452 0.00016 -0.00016 0.00025 0.00009 2.66461 R77 2.67569 -0.00028 0.00019 -0.00042 -0.00023 2.67546 R78 2.90346 0.00003 0.00012 -0.00016 -0.00004 2.90342 R79 2.06016 -0.00007 0.00011 0.00007 0.00019 2.06035 R80 2.69442 -0.00010 -0.00018 -0.00049 -0.00066 2.69376 R81 2.90710 -0.00008 -0.00015 0.00032 0.00017 2.90727 R82 2.07529 -0.00003 0.00000 0.00007 0.00007 2.07536 R83 2.68970 -0.00035 -0.00003 -0.00033 -0.00036 2.68935 R84 2.07052 0.00006 -0.00007 0.00011 0.00004 2.07055 R85 1.83481 0.00003 0.00000 -0.00002 -0.00002 1.83479 R86 1.84036 -0.00006 0.00002 -0.00009 -0.00007 1.84029 R87 1.84466 -0.00019 0.00008 -0.00002 0.00006 1.84473 R88 2.51865 0.00015 -0.00014 0.00017 0.00003 2.51868 R89 2.29173 -0.00007 0.00005 0.00006 0.00011 2.29184 R90 2.72951 -0.00009 0.00013 0.00006 0.00019 2.72970 R91 2.06456 0.00002 -0.00002 -0.00001 -0.00003 2.06452 R92 2.05831 0.00001 -0.00001 -0.00001 -0.00002 2.05829 R93 2.06430 0.00000 -0.00001 -0.00001 -0.00002 2.06429 R94 2.06073 0.00003 0.00000 -0.00002 -0.00002 2.06072 R95 2.06255 -0.00004 -0.00002 -0.00015 -0.00016 2.06239 R96 2.06264 0.00001 0.00000 0.00004 0.00004 2.06267 A1 2.18093 0.00052 -0.00012 -0.00022 -0.00035 2.18058 A2 2.17346 -0.00205 0.00045 -0.00003 0.00042 2.17388 A3 1.92485 0.00153 -0.00019 0.00029 0.00010 1.92495 A4 1.93235 0.00011 -0.00047 -0.00054 -0.00101 1.93133 A5 1.93628 0.00004 -0.00001 -0.00023 -0.00024 1.93604 A6 1.86438 -0.00155 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-0.00005 -0.00007 -0.00287 -0.00294 0.26308 D162 -1.80792 -0.00019 -0.00038 -0.00323 -0.00360 -1.81152 D163 0.23945 -0.00006 -0.00050 -0.00354 -0.00404 0.23541 D164 2.36305 -0.00009 -0.00017 -0.00268 -0.00285 2.36020 D165 0.83508 0.00002 -0.00056 0.00584 0.00527 0.84035 D166 2.97822 0.00018 -0.00031 0.00671 0.00640 2.98463 D167 -1.23737 0.00010 -0.00025 0.00743 0.00718 -1.23019 D168 -1.31854 -0.00138 0.00010 0.00085 0.00095 -1.31759 D169 0.70934 0.00034 0.00033 0.00230 0.00262 0.71196 D170 2.83256 -0.00028 0.00052 0.00148 0.00199 2.83456 D171 2.94102 -0.00116 0.00020 0.00079 0.00099 2.94201 D172 -1.31429 0.00057 0.00043 0.00224 0.00267 -1.31162 D173 0.80894 -0.00006 0.00061 0.00142 0.00203 0.81097 D174 0.85149 -0.00108 0.00018 0.00112 0.00130 0.85279 D175 2.87936 0.00064 0.00041 0.00257 0.00298 2.88234 D176 -1.28060 0.00002 0.00059 0.00175 0.00234 -1.27825 D177 -1.37042 0.00026 0.00305 0.01486 0.01791 -1.35251 D178 2.76895 -0.00001 0.00332 0.01538 0.01870 2.78765 D179 0.70690 -0.00001 0.00338 0.01595 0.01933 0.72623 D180 -3.08883 -0.00033 -0.00312 -0.00634 -0.00946 -3.09829 D181 -1.03345 -0.00039 -0.00309 -0.00656 -0.00965 -1.04310 D182 1.14032 -0.00035 -0.00294 -0.00741 -0.01035 1.12997 D183 0.96665 -0.00012 -0.00838 -0.01684 -0.02523 0.94143 D184 -2.19663 -0.00002 -0.00776 -0.01723 -0.02499 -2.22162 D185 2.23888 -0.00013 -0.00756 -0.02176 -0.02932 2.20956 D186 1.28550 -0.00003 0.00731 0.00843 0.01574 1.30124 D187 -2.94612 -0.00004 0.00720 0.00781 0.01501 -2.93110 D188 -0.85876 0.00004 0.00717 0.00836 0.01554 -0.84322 D189 -3.03521 -0.00013 -0.00020 -0.00161 -0.00181 -3.03702 D190 1.10853 -0.00001 0.00020 -0.00036 -0.00016 1.10837 D191 -0.97714 -0.00003 -0.00036 -0.00027 -0.00062 -0.97776 D192 1.13865 -0.00015 -0.00038 -0.00077 -0.00116 1.13750 D193 -1.00079 -0.00002 0.00001 0.00048 0.00049 -1.00030 D194 -3.08645 -0.00004 -0.00054 0.00057 0.00003 -3.08643 D195 -1.01616 -0.00003 -0.00033 0.00010 -0.00023 -1.01640 D196 3.12758 0.00009 0.00006 0.00135 0.00141 3.12899 D197 1.04191 0.00007 -0.00049 0.00144 0.00095 1.04286 D198 0.98089 0.00002 -0.00087 -0.00130 -0.00217 0.97871 D199 -1.10610 0.00000 -0.00090 -0.00109 -0.00199 -1.10809 D200 3.13764 0.00011 -0.00082 -0.00073 -0.00155 3.13609 D201 2.52590 -0.00003 0.00359 0.02652 0.03011 2.55601 D202 -0.66317 -0.00004 0.00355 0.02395 0.02750 -0.63567 D203 -1.72303 0.00009 0.00342 0.02783 0.03125 -1.69177 D204 1.37109 0.00008 0.00339 0.02525 0.02865 1.39973 D205 0.35497 0.00000 0.00350 0.02651 0.03001 0.38498 D206 -2.83410 -0.00001 0.00347 0.02394 0.02740 -2.80670 D207 2.98705 -0.00001 -0.00045 0.00230 0.00185 2.98890 D208 0.92956 -0.00002 -0.00051 0.00299 0.00248 0.93203 D209 -1.10828 0.00000 -0.00048 0.00323 0.00275 -1.10554 D210 0.95970 0.00002 -0.00056 0.00259 0.00203 0.96173 D211 -1.09779 0.00001 -0.00063 0.00328 0.00266 -1.09514 D212 -3.13563 0.00003 -0.00060 0.00352 0.00292 -3.13271 D213 -1.19733 0.00002 -0.00082 0.00309 0.00227 -1.19507 D214 3.02836 0.00001 -0.00089 0.00378 0.00289 3.03125 D215 0.99052 0.00003 -0.00086 0.00402 0.00316 0.99368 D216 -0.94635 -0.00001 0.00101 -0.00017 0.00084 -0.94551 D217 -3.04234 0.00001 0.00098 0.00012 0.00111 -3.04123 D218 1.13143 0.00001 0.00126 -0.00061 0.00065 1.13208 D219 -2.96544 -0.00001 0.00033 -0.00068 -0.00034 -2.96578 D220 -0.86435 0.00000 0.00002 -0.00032 -0.00030 -0.86464 D221 1.18141 0.00001 -0.00015 0.00009 -0.00006 1.18135 D222 -1.03018 -0.00005 0.00017 -0.00284 -0.00267 -1.03285 D223 0.99169 -0.00003 0.00026 -0.00249 -0.00223 0.98946 D224 3.10786 0.00000 0.00043 -0.00153 -0.00111 3.10675 D225 1.02438 -0.00002 0.00004 -0.00392 -0.00388 1.02049 D226 3.04624 0.00000 0.00013 -0.00357 -0.00344 3.04280 D227 -1.12077 0.00003 0.00029 -0.00261 -0.00232 -1.12309 D228 3.06974 -0.00004 0.00028 -0.00394 -0.00366 3.06609 D229 -1.19158 -0.00001 0.00038 -0.00358 -0.00321 -1.19479 D230 0.92459 0.00001 0.00054 -0.00263 -0.00209 0.92250 D231 -0.78602 -0.00007 0.00138 -0.00071 0.00066 -0.78536 D232 1.36949 -0.00003 0.00135 -0.00029 0.00106 1.37056 D233 -2.84485 -0.00006 0.00159 -0.00021 0.00139 -2.84346 D234 -1.00381 0.00002 0.00044 0.00122 0.00166 -1.00215 D235 1.03853 0.00000 0.00025 0.00135 0.00160 1.04013 D236 3.11224 -0.00003 0.00052 0.00159 0.00211 3.11435 D237 -3.05193 0.00002 0.00046 0.00113 0.00159 -3.05035 D238 -1.00960 0.00000 0.00027 0.00126 0.00153 -1.00807 D239 1.06412 -0.00004 0.00054 0.00150 0.00204 1.06615 D240 1.15045 -0.00001 0.00063 0.00068 0.00131 1.15176 D241 -3.09040 -0.00003 0.00044 0.00081 0.00125 -3.08915 D242 -1.01668 -0.00006 0.00071 0.00105 0.00176 -1.01492 D243 -1.54888 0.00009 0.00227 0.00323 0.00550 -1.54338 D244 2.61569 0.00009 0.00250 0.00489 0.00739 2.62308 D245 0.56347 0.00008 0.00250 0.00418 0.00669 0.57016 D246 3.08678 0.00004 -0.00020 -0.00044 -0.00063 3.08615 D247 -0.00523 0.00003 -0.00016 0.00218 0.00202 -0.00321 D248 1.06313 -0.00001 -0.00019 -0.00064 -0.00083 1.06230 D249 -3.13291 -0.00001 -0.00020 -0.00080 -0.00100 -3.13391 D250 -1.04403 0.00000 -0.00019 -0.00077 -0.00096 -1.04499 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.093460 0.001800 NO RMS Displacement 0.013310 0.001200 NO Predicted change in Energy=-4.314191D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:35:07 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.357505 0.035727 2.140195 2 6 0 -4.432829 -0.481412 0.046815 3 6 0 -5.728429 0.031907 0.682627 4 6 0 -5.802545 -0.376515 2.159097 5 6 0 -4.490600 -0.121873 2.840911 6 1 0 -6.560264 -0.438884 0.135761 7 1 0 -6.583439 0.233477 2.633335 8 1 0 -4.476245 -0.072740 3.921926 9 1 0 -4.411479 -1.573350 0.043672 10 8 0 -3.268662 -0.002760 0.779393 11 8 0 -4.368496 0.066123 -1.228165 12 8 0 -5.796047 1.441399 0.627114 13 1 0 -5.625771 1.691954 -0.296245 14 8 0 -6.075436 -1.772419 2.298782 15 1 0 -7.020319 -1.914140 2.123194 16 6 0 -2.033563 0.402885 2.737043 17 8 0 -1.645568 -0.069631 3.921603 18 8 0 -1.273562 1.167159 2.152290 19 6 0 -2.216604 -1.211105 4.599868 20 1 0 -2.890753 -0.863470 5.385853 21 1 0 -2.747613 -1.866234 3.908455 22 1 0 -1.371128 -1.732671 5.050125 23 6 0 -2.520046 0.153489 -2.798195 24 6 0 -1.301231 -1.309918 -1.229452 25 6 0 -2.187852 -2.489722 -1.740108 26 6 0 -3.529887 -2.064856 -2.396154 27 6 0 -3.819887 -0.559986 -2.401926 28 1 0 -2.182253 -0.239183 -3.766875 29 1 0 -2.430716 -3.068303 -0.836322 30 1 0 -3.395882 -2.307946 -3.460217 31 1 0 -4.562889 -0.365273 -3.179104 32 1 0 -1.523343 -1.180995 -0.169034 33 8 0 -1.508444 -0.022244 -1.819841 34 8 0 0.066527 -1.596777 -1.235729 35 8 0 -1.536731 -3.320422 -2.684253 36 1 0 -0.736550 -3.705769 -2.268525 37 8 0 -4.654871 -2.751780 -1.873354 38 1 0 -4.579053 -3.686123 -2.125842 39 6 0 -2.796703 1.636408 -3.038855 40 8 0 -2.074574 2.483621 -2.274780 41 8 0 -3.606130 1.994564 -3.860317 42 6 0 1.695680 -0.395835 -2.599189 43 6 0 2.628179 -1.067731 -0.458152 44 6 0 2.998774 -2.334340 -1.249189 45 6 0 1.856462 -2.803592 -2.203268 46 6 0 0.845730 -1.672062 -2.440589 47 1 0 2.543722 -0.647842 -3.256684 48 1 0 3.192041 -3.129484 -0.513225 49 1 0 2.337934 -3.041203 -3.160678 50 1 0 0.225923 -1.855443 -3.317388 51 1 0 1.838168 -1.286103 0.255620 52 8 0 2.177849 0.003456 -1.319864 53 8 0 3.772953 -0.574930 0.193974 54 8 0 4.140731 -2.093959 -2.057882 55 1 0 4.798909 -1.666495 -1.482144 56 8 0 1.133320 -3.929033 -1.708296 57 1 0 1.665921 -4.726693 -1.854510 58 6 0 0.959820 0.757963 -3.285211 59 8 0 1.243659 2.026629 -2.864740 60 8 0 0.141864 0.565717 -4.149180 61 6 0 2.626374 2.463567 -2.850760 62 1 0 2.947883 2.655582 -3.878378 63 1 0 2.637593 3.397474 -2.287442 64 1 0 3.273905 1.729564 -2.369259 65 6 0 5.041345 0.299207 2.002195 66 6 0 4.357086 2.552988 1.543815 67 6 0 2.950791 2.076251 1.156029 68 6 0 2.617845 0.797373 1.939749 69 6 0 3.671979 -0.269253 1.596282 70 1 0 5.033494 0.442635 3.093650 71 1 0 2.953944 1.838566 0.091969 72 1 0 2.711433 1.000792 3.014916 73 1 0 3.480707 -1.188752 2.160617 74 1 0 4.688585 3.370730 0.894351 75 8 0 5.317870 1.538615 1.353591 76 8 0 4.255172 2.985538 2.888058 77 1 0 5.076053 3.443786 3.130678 78 8 0 1.970857 3.096321 1.332581 79 1 0 2.141606 3.508004 2.198450 80 8 0 1.304473 0.326520 1.659248 81 1 0 0.656093 0.737923 2.261985 82 6 0 6.152973 -0.711943 1.709363 83 8 0 7.299875 -0.135165 1.351064 84 8 0 5.983616 -1.904039 1.854569 85 6 0 8.406157 -1.037652 1.131454 86 1 0 8.171106 -1.736134 0.324965 87 1 0 9.246228 -0.400228 0.858831 88 1 0 8.622757 -1.599787 2.042699 89 6 0 -2.311546 3.885030 -2.560519 90 1 0 -1.665787 4.437405 -1.877119 91 1 0 -2.051453 4.103423 -3.597698 92 1 0 -3.359969 4.133533 -2.385965 93 19 0 -0.195415 1.798838 -0.250687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0800663 0.0379155 0.0346718 Leave Link 202 at Thu Oct 23 13:35:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9449.5440839858 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:35:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 782 785 800 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:35:10 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:35:10 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000428 0.000137 -0.002333 Rot= 1.000000 0.000053 -0.000154 0.000013 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84338090318 Leave Link 401 at Thu Oct 23 13:35:31 2014, MaxMem= 1048576000 cpu: 161.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07142043622 DIIS: error= 9.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07142043622 IErMin= 1 ErrMin= 9.07D-04 ErrMax= 9.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.911 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=8.11D-03 OVMax= 9.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.26D-05 CP: 1.00D+00 E= -3496.07332123505 Delta-E= -0.001900798836 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07332123505 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.533D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.533D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.18D-03 DE=-1.90D-03 OVMax= 1.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 1.06D+00 E= -3496.07331538820 Delta-E= 0.000005846850 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07332123505 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-05 BMatP= 2.76D-05 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: -0.494D-01 0.647D+00 0.403D+00 Coeff-En: 0.000D+00 0.552D+00 0.448D+00 Coeff: -0.229D-01 0.596D+00 0.427D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=1.17D-03 DE= 5.85D-06 OVMax= 1.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 1.08D+00 3.79D-01 E= -3496.07335084851 Delta-E= -0.000035460305 Rises=F Damp=F DIIS: error= 5.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07335084851 IErMin= 4 ErrMin= 5.82D-05 ErrMax= 5.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 2.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.194D+00 0.274D+00 0.550D+00 Coeff: -0.179D-01 0.194D+00 0.274D+00 0.550D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=4.05D-04 DE=-3.55D-05 OVMax= 5.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.09D+00 4.84D-01 6.17D-01 E= -3496.07335519601 Delta-E= -0.000004347497 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07335519601 IErMin= 5 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 6.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.621D-01 0.139D+00 0.357D+00 0.448D+00 Coeff: -0.656D-02 0.621D-01 0.139D+00 0.357D+00 0.448D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=7.65D-05 DE=-4.35D-06 OVMax= 1.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 1.09D+00 5.00D-01 7.04D-01 6.04D-01 E= -3496.07335569293 Delta-E= -0.000000496924 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07335569293 IErMin= 6 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 6.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-03-0.265D-02 0.234D-01 0.817D-01 0.187D+00 0.710D+00 Coeff: -0.313D-03-0.265D-02 0.234D-01 0.817D-01 0.187D+00 0.710D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=1.53D-05 DE=-4.97D-07 OVMax= 3.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.09D+00 5.06D-01 7.20D-01 6.43D-01 CP: 7.54D-01 E= -3496.07335570820 Delta-E= -0.000000015272 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07335570820 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-03-0.874D-02-0.122D-02 0.910D-02 0.605D-01 0.406D+00 Coeff-Com: 0.534D+00 Coeff: 0.520D-03-0.874D-02-0.122D-02 0.910D-02 0.605D-01 0.406D+00 Coeff: 0.534D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.19D-05 DE=-1.53D-08 OVMax= 2.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.41D-08 CP: 1.00D+00 1.09D+00 5.05D-01 7.22D-01 6.56D-01 CP: 8.35D-01 5.96D-01 E= -3496.07335571202 Delta-E= -0.000000003818 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07335571202 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 5.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.539D-02-0.335D-02-0.341D-02 0.178D-01 0.182D+00 Coeff-Com: 0.351D+00 0.461D+00 Coeff: 0.371D-03-0.539D-02-0.335D-02-0.341D-02 0.178D-01 0.182D+00 Coeff: 0.351D+00 0.461D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=5.70D-06 DE=-3.82D-09 OVMax= 1.17D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.09D+00 5.05D-01 7.22D-01 6.61D-01 CP: 8.44D-01 6.73D-01 5.80D-01 E= -3496.07335571204 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07335571204 IErMin= 9 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-11 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D-04-0.123D-02-0.139D-02-0.318D-02-0.111D-02 0.267D-01 Coeff-Com: 0.948D-01 0.249D+00 0.637D+00 Coeff: 0.992D-04-0.123D-02-0.139D-02-0.318D-02-0.111D-02 0.267D-01 Coeff: 0.948D-01 0.249D+00 0.637D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.18D-06 DE=-2.36D-11 OVMax= 1.85D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.37D-09 CP: 1.00D+00 1.09D+00 5.05D-01 7.22D-01 6.61D-01 CP: 8.49D-01 6.89D-01 6.67D-01 7.91D-01 E= -3496.07335571255 Delta-E= -0.000000000504 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07335571255 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 7.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-05 0.260D-04-0.337D-03-0.138D-02-0.307D-02-0.878D-02 Coeff-Com: 0.890D-02 0.829D-01 0.360D+00 0.561D+00 Coeff: 0.757D-05 0.260D-04-0.337D-03-0.138D-02-0.307D-02-0.878D-02 Coeff: 0.890D-02 0.829D-01 0.360D+00 0.561D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=4.33D-07 DE=-5.04D-10 OVMax= 5.84D-07 SCF Done: E(RB3LYP) = -3496.07335571 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0075 KE= 3.470011213460D+03 PE=-2.707098827556D+04 EE= 1.065535962240D+04 Leave Link 502 at Thu Oct 23 13:40:37 2014, MaxMem= 1048576000 cpu: 2445.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:40:38 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:40:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:42:15 2014, MaxMem= 1048576000 cpu: 772.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.76532148D-01 7.02710688D-02 1.53399068D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034352 -0.000395848 -0.000576139 2 6 0.000045047 -0.000600806 -0.000669663 3 6 -0.000225639 0.000366297 0.000410867 4 6 -0.000044721 0.000094357 -0.000002893 5 6 0.000169809 0.000069314 0.000063354 6 1 0.000076396 -0.000025855 -0.000046881 7 1 0.000014761 -0.000008501 -0.000034456 8 1 -0.000015514 -0.000037024 0.000059025 9 1 0.000218617 -0.000128473 0.000113398 10 8 0.000462884 0.000340552 -0.000153763 11 8 -0.000546092 0.000365907 -0.000500634 12 8 0.000033560 -0.000276057 0.000159141 13 1 0.000034661 0.000136441 -0.000292072 14 8 0.000006368 -0.000184921 0.000064699 15 1 -0.000053708 0.000011122 0.000003404 16 6 0.000149980 0.000469367 0.000331411 17 8 0.000104691 0.000102193 0.000171430 18 8 -0.000222864 -0.000591753 -0.000008160 19 6 -0.000139315 0.000037800 -0.000158570 20 1 -0.000061759 -0.000080831 -0.000001586 21 1 -0.000020094 -0.000025562 -0.000033784 22 1 -0.000007840 0.000041902 0.000010053 23 6 -0.000309079 0.000099901 0.000127920 24 6 -0.000576900 0.001098406 -0.000290310 25 6 -0.000273115 -0.000468061 -0.000214004 26 6 0.000165214 -0.000165195 -0.000138606 27 6 0.000233133 0.000018759 0.000728643 28 1 -0.000220309 -0.000050057 0.000096753 29 1 -0.000054743 0.000065164 0.000039346 30 1 -0.000006650 -0.000002211 0.000055196 31 1 0.000087903 0.000065007 -0.000001516 32 1 -0.000061530 0.000040065 0.000130062 33 8 0.000381387 -0.000742070 0.000043545 34 8 0.000690564 -0.000387758 -0.000376140 35 8 0.000012688 0.000194829 0.000341678 36 1 -0.000073327 0.000104554 0.000060214 37 8 -0.000061176 0.000172732 0.000223123 38 1 -0.000012800 0.000028070 -0.000002363 39 6 -0.000444588 -0.000175467 -0.000394691 40 8 -0.000170506 0.000211040 -0.000018604 41 8 0.000153422 -0.000130418 0.000127050 42 6 -0.000094001 0.000190305 -0.000211278 43 6 0.000420053 -0.000114209 0.000181531 44 6 0.000153139 0.000049671 -0.000087430 45 6 0.000170505 -0.000150855 0.000015974 46 6 -0.000563309 0.000104729 0.000564061 47 1 -0.000025918 0.000040611 0.000063045 48 1 -0.000014617 0.000066735 0.000037751 49 1 0.000007503 -0.000002225 0.000055189 50 1 0.000053262 -0.000044523 -0.000067167 51 1 0.000013857 0.000016387 0.000002971 52 8 0.000012396 0.000134905 -0.000024213 53 8 -0.000553378 0.000152645 0.000427811 54 8 -0.000196637 0.000109870 0.000056296 55 1 0.000109400 -0.000141321 0.000085207 56 8 -0.000087698 0.000059510 -0.000151218 57 1 0.000046465 -0.000029330 0.000011879 58 6 0.000329518 -0.000099063 -0.000153155 59 8 -0.000079428 0.000015351 -0.000076722 60 8 0.000250343 0.000171027 0.000033306 61 6 0.000005625 -0.000021714 0.000090287 62 1 0.000040429 -0.000027261 0.000002124 63 1 -0.000044488 0.000045552 -0.000065541 64 1 0.000002953 -0.000038154 -0.000060462 65 6 -0.000043938 -0.000182091 0.000443343 66 6 -0.000231933 0.000288169 0.000384651 67 6 -0.000006232 0.000015015 -0.000118064 68 6 -0.000077178 0.000078080 0.000222285 69 6 0.000290039 -0.000246707 -0.000788497 70 1 0.000043024 0.000107709 -0.000111225 71 1 -0.000040234 -0.000029053 0.000046693 72 1 0.000020945 -0.000035982 -0.000071985 73 1 -0.000103678 0.000010909 0.000072022 74 1 0.000012041 -0.000029390 0.000018389 75 8 0.000277058 -0.000095974 -0.000377928 76 8 0.000025544 -0.000057927 -0.000306133 77 1 0.000042114 0.000034760 0.000031855 78 8 0.000172490 0.000087619 0.000007301 79 1 -0.000155714 -0.000056978 0.000019688 80 8 -0.000071650 -0.000115883 -0.000122632 81 1 0.000248991 0.000153904 -0.000093012 82 6 -0.000307692 -0.000256073 0.000181461 83 8 0.000172315 0.000081588 -0.000018674 84 8 0.000212039 0.000039814 -0.000106499 85 6 -0.000146913 0.000149411 0.000006801 86 1 -0.000002498 -0.000012781 -0.000012068 87 1 0.000034765 -0.000030603 -0.000003781 88 1 0.000022715 -0.000005001 0.000000494 89 6 0.000124629 -0.000090536 -0.000006275 90 1 -0.000001960 0.000056500 0.000024882 91 1 0.000017104 -0.000030807 0.000012925 92 1 0.000008299 0.000013176 0.000033692 93 19 0.000105069 0.000013580 0.000454568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098406 RMS 0.000220467 Leave Link 716 at Thu Oct 23 13:42:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055910 RMS 0.000274009 Search for a local minimum. Step number 74 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27401D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 DE= -3.41D-05 DEPred=-4.31D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 3.1423D+00 3.7400D-01 Trust test= 7.91D-01 RLast= 1.25D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 1 ITU= 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 ITU= -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00109 0.00152 0.00262 0.00303 0.00350 Eigenvalues --- 0.00367 0.00408 0.00441 0.00482 0.00512 Eigenvalues --- 0.00573 0.00632 0.00761 0.00951 0.01064 Eigenvalues --- 0.01126 0.01251 0.01317 0.01322 0.01501 Eigenvalues --- 0.01518 0.01524 0.01537 0.01556 0.01584 Eigenvalues --- 0.01616 0.01643 0.01710 0.01716 0.01829 Eigenvalues --- 0.01944 0.02028 0.02087 0.02122 0.02235 Eigenvalues --- 0.02438 0.02491 0.02739 0.02787 0.02991 Eigenvalues --- 0.03163 0.03431 0.03559 0.03621 0.03774 Eigenvalues --- 0.03794 0.03999 0.04084 0.04212 0.04360 Eigenvalues --- 0.04408 0.04480 0.04529 0.04567 0.04747 Eigenvalues --- 0.04828 0.04902 0.04929 0.05012 0.05083 Eigenvalues --- 0.05140 0.05286 0.05362 0.05389 0.05479 Eigenvalues --- 0.05595 0.05703 0.05746 0.05801 0.05982 Eigenvalues --- 0.06032 0.06161 0.06209 0.06261 0.06386 Eigenvalues --- 0.06530 0.06545 0.06583 0.06676 0.06770 Eigenvalues --- 0.06893 0.07085 0.07199 0.07350 0.07437 Eigenvalues --- 0.07522 0.07661 0.07731 0.07817 0.07979 Eigenvalues --- 0.08180 0.08349 0.08532 0.09018 0.09127 Eigenvalues --- 0.09517 0.09832 0.10087 0.10224 0.10303 Eigenvalues --- 0.10342 0.10352 0.10387 0.10499 0.10776 Eigenvalues --- 0.10785 0.10831 0.10927 0.11644 0.11977 Eigenvalues --- 0.12381 0.13115 0.13602 0.14604 0.15002 Eigenvalues --- 0.15167 0.15425 0.15657 0.15694 0.15821 Eigenvalues --- 0.15904 0.15940 0.15965 0.15989 0.15998 Eigenvalues --- 0.16007 0.16013 0.16017 0.16021 0.16026 Eigenvalues --- 0.16043 0.16062 0.16092 0.16135 0.16181 Eigenvalues --- 0.16324 0.16526 0.16584 0.16666 0.16917 Eigenvalues --- 0.17489 0.17690 0.18137 0.18593 0.18970 Eigenvalues --- 0.19382 0.19608 0.19849 0.19935 0.20231 Eigenvalues --- 0.20770 0.21107 0.21634 0.21988 0.22691 Eigenvalues --- 0.23430 0.23629 0.23732 0.23936 0.24349 Eigenvalues --- 0.24450 0.24797 0.24885 0.24965 0.24990 Eigenvalues --- 0.25075 0.25314 0.25553 0.25836 0.25984 Eigenvalues --- 0.26247 0.26438 0.26622 0.26756 0.26795 Eigenvalues --- 0.26915 0.27253 0.27707 0.28418 0.28491 Eigenvalues --- 0.28659 0.29443 0.29716 0.29982 0.31022 Eigenvalues --- 0.31073 0.31294 0.31416 0.31479 0.31506 Eigenvalues --- 0.31586 0.31608 0.31658 0.31707 0.31723 Eigenvalues --- 0.31757 0.31790 0.31935 0.31941 0.31996 Eigenvalues --- 0.32061 0.32092 0.32147 0.32454 0.32766 Eigenvalues --- 0.33342 0.33468 0.33572 0.33981 0.34058 Eigenvalues --- 0.34127 0.34169 0.34193 0.34223 0.34239 Eigenvalues --- 0.34373 0.34385 0.34461 0.35330 0.36941 Eigenvalues --- 0.37816 0.38565 0.38886 0.39593 0.39904 Eigenvalues --- 0.40765 0.41106 0.41317 0.41793 0.42634 Eigenvalues --- 0.42814 0.43187 0.43339 0.43465 0.43874 Eigenvalues --- 0.44134 0.44329 0.44472 0.44564 0.45019 Eigenvalues --- 0.45427 0.45718 0.45783 0.45949 0.46069 Eigenvalues --- 0.46780 0.48302 0.49547 0.51414 0.52175 Eigenvalues --- 0.52913 0.53894 0.55348 0.56436 0.56874 Eigenvalues --- 0.57349 0.57677 0.57779 0.57873 0.58013 Eigenvalues --- 0.58212 0.58557 0.61937 0.64039 0.82717 Eigenvalues --- 0.97418 0.98026 0.98555 1.00774 1.04900 Eigenvalues --- 1.75126 2.42638 4.96672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-3.96052779D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.56D-05 SmlDif= 1.00D-05 RMS Error= 0.3834029988D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.85819 0.42326 -0.23621 0.03786 -0.08310 Iteration 1 RMS(Cart)= 0.00777847 RMS(Int)= 0.00002559 Iteration 2 RMS(Cart)= 0.00015025 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000675 ITry= 1 IFail=0 DXMaxC= 3.45D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53515 -0.00002 0.00002 0.00034 0.00036 2.53551 R2 2.57804 0.00008 0.00025 -0.00021 0.00004 2.57809 R3 2.83072 -0.00007 0.00002 0.00010 0.00012 2.83083 R4 2.89463 0.00024 -0.00017 -0.00001 -0.00018 2.89445 R5 2.06387 0.00013 0.00014 0.00013 0.00027 2.06414 R6 2.75217 0.00032 -0.00039 0.00101 0.00061 2.75278 R7 2.62496 -0.00029 0.00018 -0.00144 -0.00127 2.62369 R8 2.89829 -0.00016 0.00028 -0.00035 -0.00007 2.89822 R9 2.08098 -0.00002 -0.00010 -0.00012 -0.00022 2.08076 R10 2.66868 -0.00014 0.00011 -0.00024 -0.00013 2.66855 R11 2.83516 -0.00018 0.00007 -0.00022 -0.00015 2.83501 R12 2.07594 -0.00003 0.00006 -0.00001 0.00005 2.07599 R13 2.70074 0.00019 -0.00018 0.00000 -0.00018 2.70056 R14 2.04511 0.00006 -0.00005 -0.00018 -0.00024 2.04487 R15 2.71930 -0.00103 0.00047 -0.00074 -0.00027 2.71903 R16 1.83641 0.00032 -0.00014 0.00030 0.00016 1.83657 R17 1.83578 0.00005 -0.00006 0.00005 -0.00001 1.83577 R18 2.51908 -0.00007 0.00024 0.00024 0.00048 2.51956 R19 2.31725 -0.00050 0.00009 -0.00035 -0.00026 2.31699 R20 2.73135 0.00003 0.00000 0.00042 0.00042 2.73176 R21 2.06413 0.00001 -0.00001 -0.00011 -0.00011 2.06402 R22 2.06077 0.00005 0.00001 0.00005 0.00005 2.06082 R23 2.06109 -0.00002 -0.00001 -0.00005 -0.00006 2.06104 R24 2.90038 -0.00032 0.00020 -0.00056 -0.00035 2.90003 R25 2.07581 -0.00014 0.00001 -0.00019 -0.00017 2.07563 R26 2.68008 0.00059 0.00025 0.00030 0.00055 2.68062 R27 2.88671 -0.00004 -0.00005 -0.00018 -0.00023 2.88649 R28 2.95112 0.00039 -0.00027 0.00138 0.00110 2.95222 R29 2.06183 0.00014 0.00001 -0.00009 -0.00008 2.06175 R30 2.70541 -0.00054 -0.00014 -0.00206 -0.00222 2.70320 R31 2.64095 0.00112 -0.00002 0.00187 0.00185 2.64280 R32 2.93484 -0.00018 0.00015 -0.00052 -0.00038 2.93446 R33 2.07918 0.00001 0.00007 0.00006 0.00013 2.07931 R34 2.67610 -0.00047 0.00004 -0.00106 -0.00102 2.67509 R35 2.89614 -0.00035 0.00006 -0.00016 -0.00009 2.89604 R36 2.07808 -0.00005 0.00010 -0.00019 -0.00009 2.07799 R37 2.67966 0.00004 -0.00019 0.00016 -0.00003 2.67963 R38 2.06488 -0.00005 0.00000 -0.00017 -0.00017 2.06472 R39 2.71524 -0.00019 -0.00005 -0.00099 -0.00103 2.71420 R40 1.85310 -0.00008 0.00000 0.00010 0.00010 1.85320 R41 1.83459 -0.00003 0.00002 0.00000 0.00002 1.83460 R42 2.55152 0.00013 -0.00004 0.00021 0.00017 2.55169 R43 2.28199 -0.00023 0.00005 -0.00017 -0.00012 2.28187 R44 2.73961 -0.00008 0.00016 0.00022 0.00039 2.74000 R45 2.91308 0.00082 -0.00023 0.00066 0.00043 2.91350 R46 2.08297 -0.00007 0.00004 -0.00012 -0.00008 2.08290 R47 2.69151 0.00012 0.00011 0.00049 0.00060 2.69211 R48 2.89280 -0.00034 -0.00001 -0.00041 -0.00042 2.89239 R49 2.90759 -0.00013 0.00015 -0.00031 -0.00015 2.90743 R50 2.05388 -0.00001 0.00003 -0.00007 -0.00004 2.05384 R51 2.73377 0.00007 -0.00009 0.00007 -0.00003 2.73374 R52 2.65816 -0.00025 0.00019 -0.00048 -0.00029 2.65787 R53 2.94903 0.00002 -0.00008 0.00029 0.00020 2.94923 R54 2.07977 -0.00003 0.00006 -0.00003 0.00004 2.07981 R55 2.68303 -0.00015 0.00000 -0.00029 -0.00028 2.68275 R56 2.90198 0.00021 -0.00004 0.00080 0.00077 2.90275 R57 2.07432 -0.00004 0.00012 -0.00007 0.00004 2.07436 R58 2.69546 -0.00005 -0.00035 -0.00050 -0.00085 2.69461 R59 2.05847 0.00003 0.00003 0.00013 0.00016 2.05863 R60 2.71891 -0.00072 0.00013 -0.00161 -0.00148 2.71743 R61 1.83935 0.00006 -0.00004 0.00011 0.00007 1.83943 R62 1.83343 0.00005 -0.00002 0.00009 0.00007 1.83350 R63 2.58200 -0.00006 0.00006 -0.00062 -0.00055 2.58144 R64 2.27746 -0.00022 0.00010 0.00001 0.00010 2.27756 R65 6.44347 0.00037 -0.00426 0.00479 0.00053 6.44400 R66 2.74044 -0.00001 -0.00009 -0.00004 -0.00013 2.74030 R67 2.06684 0.00000 -0.00002 0.00001 -0.00001 2.06683 R68 2.06113 0.00001 0.00003 0.00000 0.00003 2.06116 R69 2.06136 0.00000 -0.00002 -0.00011 -0.00012 2.06124 R70 2.90494 0.00013 -0.00016 -0.00012 -0.00027 2.90467 R71 2.08034 -0.00010 0.00010 -0.00021 -0.00012 2.08022 R72 2.69462 0.00022 0.00004 0.00053 0.00056 2.69519 R73 2.89313 0.00001 -0.00005 0.00011 0.00006 2.89319 R74 2.90017 0.00000 0.00002 -0.00002 0.00000 2.90017 R75 2.07043 -0.00003 0.00004 -0.00009 -0.00005 2.07039 R76 2.66461 0.00023 0.00002 0.00053 0.00055 2.66516 R77 2.67546 -0.00027 0.00000 -0.00058 -0.00058 2.67488 R78 2.90342 0.00005 0.00001 0.00015 0.00016 2.90358 R79 2.06035 -0.00004 0.00006 -0.00007 -0.00001 2.06034 R80 2.69376 0.00001 -0.00005 -0.00009 -0.00014 2.69362 R81 2.90727 0.00003 0.00011 0.00032 0.00043 2.90770 R82 2.07536 -0.00007 0.00005 -0.00018 -0.00013 2.07524 R83 2.68935 -0.00013 -0.00019 -0.00010 -0.00030 2.68905 R84 2.07055 0.00005 0.00001 0.00012 0.00013 2.07068 R85 1.83479 0.00006 -0.00003 0.00009 0.00007 1.83486 R86 1.84029 -0.00003 -0.00001 -0.00003 -0.00005 1.84025 R87 1.84473 -0.00016 0.00001 -0.00012 -0.00011 1.84462 R88 2.51868 0.00015 -0.00003 0.00013 0.00011 2.51879 R89 2.29184 -0.00008 0.00005 -0.00001 0.00004 2.29188 R90 2.72970 -0.00013 0.00010 -0.00006 0.00004 2.72974 R91 2.06452 0.00002 -0.00002 0.00002 0.00000 2.06452 R92 2.05829 0.00001 0.00000 0.00000 -0.00001 2.05828 R93 2.06429 0.00001 0.00000 0.00000 -0.00001 2.06428 R94 2.06072 0.00005 -0.00002 0.00005 0.00002 2.06074 R95 2.06239 -0.00002 -0.00001 -0.00007 -0.00008 2.06231 R96 2.06267 0.00000 -0.00001 -0.00004 -0.00005 2.06262 A1 2.18058 0.00029 -0.00051 0.00005 -0.00049 2.18010 A2 2.17388 -0.00089 0.00096 -0.00136 -0.00038 2.17350 A3 1.92495 0.00060 -0.00044 0.00134 0.00091 1.92586 A4 1.93133 0.00022 -0.00068 -0.00006 -0.00074 1.93059 A5 1.93604 0.00021 -0.00017 -0.00107 -0.00128 1.93477 A6 1.86301 -0.00022 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0.00083 -0.00256 -0.00173 -1.86344 D161 0.26308 -0.00001 0.00135 -0.00245 -0.00110 0.26199 D162 -1.81152 -0.00015 0.00121 -0.00254 -0.00133 -1.81285 D163 0.23541 -0.00001 0.00093 -0.00250 -0.00157 0.23384 D164 2.36020 -0.00004 0.00145 -0.00239 -0.00094 2.35926 D165 0.84035 0.00005 -0.00053 0.00562 0.00509 0.84544 D166 2.98463 0.00017 -0.00067 0.00628 0.00560 2.99023 D167 -1.23019 0.00011 -0.00050 0.00644 0.00594 -1.22425 D168 -1.31759 -0.00037 -0.00103 -0.00011 -0.00113 -1.31872 D169 0.71196 0.00005 -0.00104 0.00145 0.00041 0.71238 D170 2.83456 0.00006 -0.00077 -0.00028 -0.00105 2.83351 D171 2.94201 -0.00035 -0.00107 -0.00021 -0.00128 2.94073 D172 -1.31162 0.00007 -0.00108 0.00135 0.00027 -1.31135 D173 0.81097 0.00008 -0.00081 -0.00038 -0.00120 0.80977 D174 0.85279 -0.00026 -0.00102 -0.00004 -0.00105 0.85173 D175 2.88234 0.00017 -0.00103 0.00152 0.00049 2.88283 D176 -1.27825 0.00017 -0.00076 -0.00021 -0.00097 -1.27923 D177 -1.35251 0.00012 0.00524 0.00643 0.01167 -1.34084 D178 2.78765 -0.00006 0.00537 0.00620 0.01157 2.79922 D179 0.72623 -0.00001 0.00577 0.00650 0.01227 0.73850 D180 -3.09829 -0.00022 -0.00110 -0.00193 -0.00304 -3.10132 D181 -1.04310 -0.00029 -0.00130 -0.00191 -0.00321 -1.04631 D182 1.12997 -0.00030 -0.00110 -0.00304 -0.00415 1.12582 D183 0.94143 0.00024 -0.00123 -0.00403 -0.00526 0.93616 D184 -2.22162 0.00020 0.00020 -0.00463 -0.00444 -2.22606 D185 2.20956 -0.00048 -0.00199 -0.00616 -0.00813 2.20143 D186 1.30124 -0.00004 0.00468 -0.00438 0.00030 1.30154 D187 -2.93110 -0.00007 0.00480 -0.00494 -0.00013 -2.93124 D188 -0.84322 0.00001 0.00454 -0.00397 0.00057 -0.84265 D189 -3.03702 -0.00017 0.00001 -0.00217 -0.00216 -3.03917 D190 1.10837 0.00004 0.00045 -0.00139 -0.00094 1.10743 D191 -0.97776 -0.00002 0.00006 -0.00068 -0.00062 -0.97838 D192 1.13750 -0.00021 -0.00004 -0.00188 -0.00192 1.13558 D193 -1.00030 -0.00001 0.00040 -0.00110 -0.00070 -1.00100 D194 -3.08643 -0.00007 0.00001 -0.00039 -0.00039 -3.08681 D195 -1.01640 -0.00004 0.00003 -0.00047 -0.00044 -1.01684 D196 3.12899 0.00016 0.00047 0.00031 0.00078 3.12977 D197 1.04286 0.00010 0.00007 0.00102 0.00110 1.04396 D198 0.97871 0.00004 -0.00082 0.00188 0.00107 0.97978 D199 -1.10809 0.00000 -0.00079 0.00157 0.00079 -1.10730 D200 3.13609 0.00012 -0.00066 0.00142 0.00077 3.13686 D201 2.55601 -0.00008 0.00366 0.00750 0.01116 2.56717 D202 -0.63567 -0.00004 0.00251 0.00840 0.01091 -0.62477 D203 -1.69177 0.00006 0.00358 0.00918 0.01275 -1.67902 D204 1.39973 0.00010 0.00243 0.01007 0.01250 1.41223 D205 0.38498 -0.00002 0.00345 0.00872 0.01217 0.39716 D206 -2.80670 0.00002 0.00230 0.00961 0.01192 -2.79478 D207 2.98890 -0.00002 0.00026 -0.00073 -0.00047 2.98843 D208 0.93203 -0.00002 0.00020 -0.00055 -0.00035 0.93168 D209 -1.10554 -0.00002 0.00029 -0.00040 -0.00012 -1.10565 D210 0.96173 0.00001 0.00036 -0.00018 0.00018 0.96191 D211 -1.09514 0.00001 0.00029 0.00000 0.00030 -1.09484 D212 -3.13271 0.00001 0.00039 0.00014 0.00053 -3.13218 D213 -1.19507 -0.00002 0.00041 -0.00059 -0.00018 -1.19525 D214 3.03125 -0.00002 0.00034 -0.00041 -0.00006 3.03119 D215 0.99368 -0.00002 0.00044 -0.00026 0.00017 0.99385 D216 -0.94551 -0.00004 0.00046 -0.00125 -0.00078 -0.94629 D217 -3.04123 -0.00001 0.00053 -0.00079 -0.00026 -3.04149 D218 1.13208 0.00003 0.00051 -0.00084 -0.00033 1.13175 D219 -2.96578 -0.00001 -0.00005 0.00000 -0.00006 -2.96584 D220 -0.86464 0.00002 0.00004 0.00002 0.00005 -0.86459 D221 1.18135 -0.00001 -0.00003 -0.00007 -0.00009 1.18126 D222 -1.03285 -0.00003 -0.00070 0.00100 0.00030 -1.03255 D223 0.98946 -0.00001 -0.00042 0.00147 0.00105 0.99051 D224 3.10675 -0.00001 -0.00039 0.00197 0.00158 3.10833 D225 1.02049 -0.00001 -0.00093 0.00090 -0.00003 1.02046 D226 3.04280 0.00001 -0.00065 0.00136 0.00072 3.04352 D227 -1.12309 0.00000 -0.00062 0.00187 0.00125 -1.12185 D228 3.06609 -0.00003 -0.00089 0.00058 -0.00031 3.06578 D229 -1.19479 -0.00001 -0.00061 0.00105 0.00044 -1.19435 D230 0.92250 -0.00002 -0.00058 0.00155 0.00097 0.92347 D231 -0.78536 -0.00009 0.00053 -0.00319 -0.00266 -0.78802 D232 1.37056 -0.00006 0.00050 -0.00262 -0.00212 1.36844 D233 -2.84346 -0.00010 0.00072 -0.00303 -0.00230 -2.84577 D234 -1.00215 0.00001 0.00055 -0.00055 0.00000 -1.00215 D235 1.04013 0.00000 0.00033 -0.00029 0.00004 1.04016 D236 3.11435 0.00001 0.00050 -0.00029 0.00020 3.11455 D237 -3.05035 0.00000 0.00061 -0.00102 -0.00041 -3.05076 D238 -1.00807 -0.00002 0.00039 -0.00076 -0.00037 -1.00844 D239 1.06615 -0.00001 0.00056 -0.00077 -0.00020 1.06595 D240 1.15176 -0.00009 0.00044 -0.00131 -0.00087 1.15089 D241 -3.08915 -0.00011 0.00022 -0.00105 -0.00083 -3.08997 D242 -1.01492 -0.00010 0.00040 -0.00106 -0.00066 -1.01558 D243 -1.54338 0.00009 0.00415 -0.00327 0.00088 -1.54250 D244 2.62308 0.00010 0.00449 -0.00269 0.00180 2.62488 D245 0.57016 0.00005 0.00409 -0.00285 0.00123 0.57139 D246 3.08615 0.00007 -0.00068 0.00166 0.00099 3.08713 D247 -0.00321 0.00001 0.00052 0.00068 0.00120 -0.00201 D248 1.06230 -0.00001 -0.00017 -0.00068 -0.00084 1.06145 D249 -3.13391 -0.00001 -0.00021 -0.00066 -0.00087 -3.13478 D250 -1.04499 0.00000 -0.00024 -0.00059 -0.00082 -1.04581 Item Value Threshold Converged? Maximum Force 0.003056 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.034479 0.001800 NO RMS Displacement 0.007801 0.001200 NO Predicted change in Energy=-3.634159D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:42:15 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.354535 0.040171 2.128542 2 6 0 -4.435293 -0.475896 0.040200 3 6 0 -5.731798 0.029708 0.680107 4 6 0 -5.798912 -0.381282 2.156162 5 6 0 -4.484103 -0.128134 2.832817 6 1 0 -6.562387 -0.445347 0.135272 7 1 0 -6.577439 0.228370 2.634771 8 1 0 -4.465348 -0.090022 3.914083 9 1 0 -4.405436 -1.567779 0.042881 10 8 0 -3.272355 0.015402 0.766980 11 8 0 -4.382052 0.066403 -1.236796 12 8 0 -5.807081 1.438812 0.626310 13 1 0 -5.644016 1.691776 -0.297783 14 8 0 -6.071498 -1.777216 2.295168 15 1 0 -7.018022 -1.918021 2.127911 16 6 0 -2.029126 0.404993 2.723720 17 8 0 -1.639057 -0.068673 3.907425 18 8 0 -1.270074 1.169567 2.138414 19 6 0 -2.206785 -1.212984 4.584151 20 1 0 -2.884887 -0.869468 5.368460 21 1 0 -2.732121 -1.870684 3.890803 22 1 0 -1.359799 -1.730187 5.036522 23 6 0 -2.523205 0.154129 -2.798520 24 6 0 -1.307215 -1.307314 -1.226476 25 6 0 -2.194503 -2.488460 -1.734643 26 6 0 -3.533553 -2.064481 -2.396862 27 6 0 -3.823698 -0.559705 -2.405778 28 1 0 -2.184682 -0.238454 -3.766876 29 1 0 -2.441505 -3.062052 -0.828721 30 1 0 -3.394847 -2.309105 -3.459921 31 1 0 -4.562691 -0.366123 -3.186926 32 1 0 -1.529631 -1.175890 -0.166474 33 8 0 -1.511794 -0.021772 -1.819581 34 8 0 0.061027 -1.596666 -1.230797 35 8 0 -1.542269 -3.324369 -2.672596 36 1 0 -0.742104 -3.707432 -2.254607 37 8 0 -4.660734 -2.750838 -1.878114 38 1 0 -4.583618 -3.685517 -2.128996 39 6 0 -2.799529 1.636950 -3.039407 40 8 0 -2.078573 2.483711 -2.273566 41 8 0 -3.606905 1.995105 -3.862791 42 6 0 1.691289 -0.396453 -2.595880 43 6 0 2.624901 -1.065789 -0.454626 44 6 0 2.994521 -2.333446 -1.244282 45 6 0 1.851384 -2.803359 -2.197224 46 6 0 0.840121 -1.671864 -2.435080 47 1 0 2.539484 -0.650757 -3.252222 48 1 0 3.187232 -3.127341 -0.506798 49 1 0 2.331930 -3.041636 -3.154961 50 1 0 0.220834 -1.856369 -3.312114 51 1 0 1.835830 -1.283316 0.260413 52 8 0 2.173746 0.004609 -1.316864 53 8 0 3.770322 -0.571471 0.194876 54 8 0 4.136701 -2.095431 -2.053097 55 1 0 4.797099 -1.672285 -1.476647 56 8 0 1.128154 -3.927625 -1.701003 57 1 0 1.664402 -4.724731 -1.836799 58 6 0 0.958847 0.757592 -3.284647 59 8 0 1.246303 2.026785 -2.869208 60 8 0 0.140161 0.565294 -4.147989 61 6 0 2.629734 2.461036 -2.850393 62 1 0 2.956429 2.647927 -3.877312 63 1 0 2.639903 3.397582 -2.291419 64 1 0 3.273723 1.727956 -2.362917 65 6 0 5.044387 0.298096 2.001041 66 6 0 4.360835 2.553084 1.546006 67 6 0 2.953290 2.077745 1.161061 68 6 0 2.620928 0.798252 1.944189 69 6 0 3.673873 -0.268784 1.597350 70 1 0 5.039211 0.441412 3.092464 71 1 0 2.954192 1.841094 0.096771 72 1 0 2.715998 1.000578 3.019363 73 1 0 3.482644 -1.188697 2.161155 74 1 0 4.691430 3.370880 0.896192 75 8 0 5.320364 1.537808 1.352128 76 8 0 4.262915 2.984650 2.890536 77 1 0 5.084850 3.441983 3.131454 78 8 0 1.974258 3.098109 1.340303 79 1 0 2.145094 3.507885 2.207032 80 8 0 1.307373 0.327949 1.664423 81 1 0 0.659313 0.739452 2.267343 82 6 0 6.155574 -0.712395 1.704130 83 8 0 7.304913 -0.133051 1.357764 84 8 0 5.984657 -1.905790 1.836443 85 6 0 8.411265 -1.034352 1.133548 86 1 0 8.178935 -1.724127 0.318817 87 1 0 9.253198 -0.395097 0.871161 88 1 0 8.623347 -1.606160 2.039821 89 6 0 -2.314456 3.885596 -2.558908 90 1 0 -1.669121 4.437286 -1.874538 91 1 0 -2.053280 4.104054 -3.595756 92 1 0 -3.362837 4.134537 -2.384896 93 19 0 -0.190154 1.797818 -0.247221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0802281 0.0378818 0.0346732 Leave Link 202 at Thu Oct 23 13:42:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9450.6679261454 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:42:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 781 782 785 800 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:42:19 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:42:19 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000717 0.000733 -0.001123 Rot= 1.000000 0.000037 0.000015 0.000067 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84355547524 Leave Link 401 at Thu Oct 23 13:42:39 2014, MaxMem= 1048576000 cpu: 161.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07284171401 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07284171401 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 2.87D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=3.23D-03 OVMax= 3.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 1.00D+00 E= -3496.07338416350 Delta-E= -0.000542449498 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07338416350 IErMin= 2 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 2.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.105D+01 Coeff: -0.470D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.71D-06 MaxDP=4.74D-04 DE=-5.42D-04 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.57D-06 CP: 1.00D+00 1.04D+00 E= -3496.07338294449 Delta-E= 0.000001219010 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07338416350 IErMin= 2 ErrMin= 4.07D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.629D+00 0.418D+00 Coeff: -0.473D-01 0.629D+00 0.418D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=4.42D-04 DE= 1.22D-06 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.07D+00 4.93D-01 E= -3496.07339374735 Delta-E= -0.000010802854 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07339374735 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-07 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.223D+00 0.227D+00 0.570D+00 Coeff: -0.192D-01 0.223D+00 0.227D+00 0.570D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.19D-04 DE=-1.08D-05 OVMax= 4.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.63D-07 CP: 1.00D+00 1.07D+00 5.08D-01 6.01D-01 E= -3496.07339427907 Delta-E= -0.000000531720 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07339427907 IErMin= 5 ErrMin= 9.13D-06 ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 8.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02 0.738D-01 0.100D+00 0.378D+00 0.454D+00 Coeff: -0.685D-02 0.738D-01 0.100D+00 0.378D+00 0.454D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=8.07D-05 DE=-5.32D-07 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.07D+00 5.16D-01 7.12D-01 6.11D-01 E= -3496.07339445124 Delta-E= -0.000000172173 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07339445124 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.904D-02 0.242D-01 0.128D+00 0.236D+00 0.604D+00 Coeff: -0.111D-02 0.904D-02 0.242D-01 0.128D+00 0.236D+00 0.604D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.53D-05 DE=-1.72D-07 OVMax= 2.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.00D-08 CP: 1.00D+00 1.07D+00 5.22D-01 7.22D-01 6.55D-01 CP: 7.05D-01 E= -3496.07339445861 Delta-E= -0.000000007369 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07339445861 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.474D-02 0.999D-03 0.244D-01 0.750D-01 0.332D+00 Coeff-Com: 0.572D+00 Coeff: 0.213D-03-0.474D-02 0.999D-03 0.244D-01 0.750D-01 0.332D+00 Coeff: 0.572D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=6.13D-06 DE=-7.37D-09 OVMax= 8.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 1.07D+00 5.22D-01 7.25D-01 6.66D-01 CP: 7.52D-01 6.45D-01 E= -3496.07339446008 Delta-E= -0.000000001468 Rises=F Damp=F DIIS: error= 7.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07339446008 IErMin= 8 ErrMin= 7.86D-07 ErrMax= 7.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.444D-02-0.244D-02-0.134D-03 0.194D-01 0.141D+00 Coeff-Com: 0.378D+00 0.468D+00 Coeff: 0.285D-03-0.444D-02-0.244D-02-0.134D-03 0.194D-01 0.141D+00 Coeff: 0.378D+00 0.468D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.50D-06 DE=-1.47D-09 OVMax= 3.78D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.07D+00 5.22D-01 7.26D-01 6.67D-01 CP: 7.71D-01 7.16D-01 6.04D-01 E= -3496.07339446054 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07339446054 IErMin= 9 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.170D-02-0.134D-02-0.303D-02 0.902D-03 0.324D-01 Coeff-Com: 0.129D+00 0.252D+00 0.592D+00 Coeff: 0.120D-03-0.170D-02-0.134D-02-0.303D-02 0.902D-03 0.324D-01 Coeff: 0.129D+00 0.252D+00 0.592D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=6.89D-07 DE=-4.62D-10 OVMax= 8.91D-07 SCF Done: E(RB3LYP) = -3496.07339446 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0075 KE= 3.470016141319D+03 PE=-2.707323502032D+04 EE= 1.065647755840D+04 Leave Link 502 at Thu Oct 23 13:47:17 2014, MaxMem= 1048576000 cpu: 2213.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:47:17 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:47:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:48:54 2014, MaxMem= 1048576000 cpu: 770.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.92522849D-01 6.65821528D-02 1.57024404D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027221 -0.000406267 -0.000329721 2 6 -0.000049721 -0.000421320 -0.000368160 3 6 -0.000212038 0.000258500 0.000325944 4 6 -0.000067802 0.000209646 -0.000050813 5 6 0.000154152 0.000054511 0.000008811 6 1 0.000015235 -0.000014624 -0.000045442 7 1 0.000005796 -0.000025544 0.000002795 8 1 -0.000009008 0.000008241 0.000074735 9 1 0.000203305 -0.000150949 0.000002725 10 8 0.000383176 0.000179349 -0.000098684 11 8 -0.000319856 0.000082949 -0.000472709 12 8 0.000011879 -0.000208357 0.000130733 13 1 0.000031679 0.000084181 -0.000192883 14 8 0.000018602 -0.000186995 0.000103394 15 1 -0.000029421 0.000018186 -0.000026216 16 6 -0.000247071 0.000400572 0.000380536 17 8 0.000018706 0.000055343 0.000093596 18 8 -0.000221666 -0.000508353 0.000333157 19 6 0.000014277 0.000053782 -0.000240485 20 1 -0.000060623 -0.000037391 0.000011729 21 1 -0.000035757 -0.000017645 -0.000011790 22 1 -0.000006478 0.000018662 0.000016743 23 6 -0.000234520 0.000049016 0.000197088 24 6 -0.000230910 0.000659511 -0.000165203 25 6 -0.000269510 -0.000253003 0.000007683 26 6 0.000103672 -0.000220853 -0.000148685 27 6 0.000116872 0.000221706 0.000476036 28 1 -0.000133991 -0.000039995 0.000054993 29 1 -0.000024670 0.000046173 0.000031002 30 1 -0.000000571 0.000028911 0.000009688 31 1 0.000065462 0.000035684 -0.000054252 32 1 -0.000023480 0.000004881 0.000151336 33 8 0.000247166 -0.000466677 -0.000089136 34 8 0.000274098 -0.000095268 -0.000324591 35 8 0.000171034 0.000048358 0.000171295 36 1 -0.000133549 0.000161966 0.000034457 37 8 -0.000033190 0.000228379 0.000271228 38 1 0.000005687 0.000044329 0.000001603 39 6 -0.000196366 -0.000079308 -0.000282984 40 8 -0.000189743 0.000265768 -0.000038627 41 8 0.000077173 -0.000050672 0.000115662 42 6 -0.000009515 0.000263290 0.000016576 43 6 0.000401988 0.000003569 0.000083022 44 6 0.000096317 0.000020283 -0.000058362 45 6 0.000147232 0.000015405 -0.000070930 46 6 -0.000280742 -0.000071860 0.000348895 47 1 -0.000006031 0.000012994 0.000041506 48 1 -0.000011894 0.000023117 0.000023220 49 1 0.000041703 -0.000034672 0.000060047 50 1 0.000025746 -0.000039467 -0.000025314 51 1 0.000010509 0.000015738 0.000007026 52 8 -0.000162614 0.000018456 -0.000120817 53 8 -0.000279536 -0.000017935 0.000302213 54 8 -0.000173190 0.000085934 0.000039915 55 1 0.000050170 -0.000124542 0.000063072 56 8 -0.000039293 -0.000114652 0.000019133 57 1 0.000009579 -0.000000885 -0.000069481 58 6 0.000265155 -0.000080628 -0.000335335 59 8 -0.000124420 0.000096866 0.000125938 60 8 0.000196697 0.000089711 0.000043028 61 6 0.000017623 -0.000079771 -0.000007240 62 1 0.000040522 -0.000016678 -0.000010376 63 1 -0.000042226 0.000022322 -0.000054165 64 1 0.000002509 -0.000058784 -0.000030195 65 6 -0.000000198 -0.000061053 0.000269775 66 6 -0.000167770 0.000230639 0.000250959 67 6 -0.000013754 0.000003991 -0.000039607 68 6 0.000112422 0.000063605 0.000160647 69 6 0.000086608 -0.000114805 -0.000489991 70 1 0.000026820 0.000080881 -0.000063703 71 1 -0.000041394 -0.000045607 0.000037344 72 1 0.000019358 -0.000031769 -0.000022953 73 1 -0.000073586 -0.000004212 0.000039080 74 1 0.000015938 -0.000011951 0.000007843 75 8 0.000174908 -0.000076000 -0.000251779 76 8 0.000036140 -0.000066837 -0.000186573 77 1 0.000015913 0.000015127 0.000016056 78 8 0.000135676 0.000090020 -0.000022707 79 1 -0.000109783 -0.000059772 0.000007724 80 8 -0.000072425 -0.000146138 -0.000010882 81 1 0.000257544 0.000202644 -0.000210820 82 6 -0.000271362 -0.000236861 0.000160431 83 8 0.000200255 0.000031242 -0.000030591 84 8 0.000168357 0.000061558 -0.000103552 85 6 -0.000158933 0.000148830 0.000020492 86 1 0.000002072 -0.000011378 -0.000012067 87 1 0.000027810 -0.000020543 -0.000001770 88 1 0.000025167 -0.000009011 0.000001991 89 6 0.000122708 -0.000266014 0.000039573 90 1 0.000010663 0.000034530 0.000007803 91 1 0.000009062 0.000005937 -0.000006153 92 1 -0.000018441 0.000020109 0.000002586 93 19 0.000088683 0.000109648 -0.000027118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659511 RMS 0.000158912 Leave Link 716 at Thu Oct 23 13:48:54 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974361 RMS 0.000347577 Search for a local minimum. Step number 75 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34758D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 DE= -3.87D-05 DEPred=-3.63D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 3.1423D+00 2.4128D-01 Trust test= 1.07D+00 RLast= 8.04D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 1 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 ITU= 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00093 0.00183 0.00290 0.00319 0.00347 Eigenvalues --- 0.00361 0.00406 0.00441 0.00477 0.00516 Eigenvalues --- 0.00589 0.00633 0.00751 0.00946 0.01067 Eigenvalues --- 0.01128 0.01245 0.01273 0.01321 0.01501 Eigenvalues --- 0.01518 0.01526 0.01537 0.01558 0.01581 Eigenvalues --- 0.01611 0.01643 0.01710 0.01713 0.01830 Eigenvalues --- 0.01938 0.02031 0.02079 0.02155 0.02234 Eigenvalues --- 0.02443 0.02555 0.02727 0.02787 0.02999 Eigenvalues --- 0.03166 0.03423 0.03561 0.03623 0.03773 Eigenvalues --- 0.03800 0.04004 0.04084 0.04214 0.04355 Eigenvalues --- 0.04413 0.04482 0.04531 0.04562 0.04745 Eigenvalues --- 0.04834 0.04896 0.04930 0.05012 0.05086 Eigenvalues --- 0.05149 0.05287 0.05363 0.05390 0.05475 Eigenvalues --- 0.05584 0.05685 0.05746 0.05797 0.05990 Eigenvalues --- 0.06049 0.06133 0.06207 0.06341 0.06391 Eigenvalues --- 0.06521 0.06544 0.06577 0.06684 0.06772 Eigenvalues --- 0.06912 0.07078 0.07198 0.07360 0.07437 Eigenvalues --- 0.07546 0.07681 0.07732 0.07805 0.07967 Eigenvalues --- 0.08182 0.08349 0.08478 0.09015 0.09126 Eigenvalues --- 0.09572 0.09820 0.10027 0.10228 0.10303 Eigenvalues --- 0.10340 0.10352 0.10391 0.10507 0.10778 Eigenvalues --- 0.10785 0.10833 0.10933 0.11660 0.11987 Eigenvalues --- 0.12389 0.13227 0.13620 0.14633 0.15019 Eigenvalues --- 0.15161 0.15348 0.15652 0.15671 0.15831 Eigenvalues --- 0.15904 0.15940 0.15970 0.15989 0.15998 Eigenvalues --- 0.16001 0.16011 0.16018 0.16021 0.16026 Eigenvalues --- 0.16037 0.16074 0.16092 0.16140 0.16169 Eigenvalues --- 0.16318 0.16542 0.16616 0.16662 0.16907 Eigenvalues --- 0.17503 0.17682 0.18140 0.18602 0.18959 Eigenvalues --- 0.19339 0.19611 0.19856 0.19952 0.20182 Eigenvalues --- 0.20805 0.21120 0.21697 0.21983 0.22558 Eigenvalues --- 0.23424 0.23501 0.23733 0.23915 0.24297 Eigenvalues --- 0.24592 0.24880 0.24940 0.24975 0.25001 Eigenvalues --- 0.25117 0.25327 0.25550 0.25832 0.26035 Eigenvalues --- 0.26258 0.26447 0.26623 0.26779 0.26811 Eigenvalues --- 0.26894 0.27105 0.27711 0.28406 0.28542 Eigenvalues --- 0.28636 0.29415 0.29702 0.29904 0.30887 Eigenvalues --- 0.31127 0.31280 0.31398 0.31493 0.31509 Eigenvalues --- 0.31565 0.31608 0.31659 0.31703 0.31723 Eigenvalues --- 0.31750 0.31808 0.31933 0.31942 0.31995 Eigenvalues --- 0.32078 0.32098 0.32138 0.32450 0.32948 Eigenvalues --- 0.33345 0.33431 0.33570 0.33973 0.34061 Eigenvalues --- 0.34152 0.34173 0.34193 0.34224 0.34239 Eigenvalues --- 0.34374 0.34386 0.34461 0.35165 0.37093 Eigenvalues --- 0.37144 0.38620 0.38907 0.39630 0.40086 Eigenvalues --- 0.40763 0.41110 0.41288 0.41799 0.42542 Eigenvalues --- 0.42832 0.43219 0.43317 0.43496 0.43876 Eigenvalues --- 0.44168 0.44400 0.44524 0.44636 0.44917 Eigenvalues --- 0.45412 0.45710 0.45787 0.45989 0.46187 Eigenvalues --- 0.46767 0.47992 0.50234 0.51454 0.52178 Eigenvalues --- 0.52911 0.53972 0.55622 0.56501 0.56862 Eigenvalues --- 0.57466 0.57668 0.57719 0.57872 0.58012 Eigenvalues --- 0.58222 0.58480 0.61834 0.64061 0.80098 Eigenvalues --- 0.94422 0.97428 0.98108 0.99695 1.01624 Eigenvalues --- 1.73399 2.69008 5.19830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-4.12042004D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.64D-04 SmlDif= 1.00D-05 RMS Error= 0.3481561409D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.43254 -0.05041 -0.47576 -0.19968 0.29330 Iteration 1 RMS(Cart)= 0.01214086 RMS(Int)= 0.00010616 Iteration 2 RMS(Cart)= 0.00015913 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001086 ITry= 1 IFail=0 DXMaxC= 9.33D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53551 -0.00022 0.00018 -0.00002 0.00016 2.53567 R2 2.57809 0.00073 -0.00013 -0.00015 -0.00028 2.57781 R3 2.83083 -0.00026 0.00026 -0.00007 0.00020 2.83103 R4 2.89445 0.00040 -0.00018 0.00069 0.00051 2.89496 R5 2.06414 0.00016 0.00014 0.00014 0.00028 2.06442 R6 2.75278 0.00064 -0.00011 0.00102 0.00091 2.75370 R7 2.62369 0.00037 0.00002 -0.00038 -0.00036 2.62333 R8 2.89822 -0.00028 -0.00007 0.00010 0.00004 2.89826 R9 2.08076 0.00002 0.00001 0.00008 0.00008 2.08084 R10 2.66855 -0.00012 -0.00021 -0.00007 -0.00028 2.66827 R11 2.83501 -0.00055 0.00003 -0.00005 -0.00003 2.83498 R12 2.07599 -0.00002 0.00001 0.00003 0.00003 2.07602 R13 2.70056 0.00018 -0.00016 0.00006 -0.00010 2.70047 R14 2.04487 0.00007 -0.00012 0.00001 -0.00011 2.04477 R15 2.71903 -0.00040 -0.00017 -0.00095 -0.00112 2.71791 R16 1.83657 0.00021 0.00015 0.00014 0.00029 1.83686 R17 1.83577 0.00003 -0.00002 0.00000 -0.00002 1.83575 R18 2.51956 -0.00016 0.00022 0.00003 0.00024 2.51980 R19 2.31699 -0.00061 -0.00023 0.00002 -0.00022 2.31677 R20 2.73176 -0.00007 0.00026 0.00014 0.00040 2.73217 R21 2.06402 0.00003 -0.00010 -0.00001 -0.00011 2.06390 R22 2.06082 0.00004 0.00005 0.00007 0.00012 2.06094 R23 2.06104 -0.00001 -0.00004 -0.00004 -0.00007 2.06096 R24 2.90003 0.00009 -0.00008 -0.00037 -0.00048 2.89955 R25 2.07563 -0.00008 -0.00013 -0.00002 -0.00016 2.07547 R26 2.68062 0.00014 0.00037 0.00011 0.00048 2.68110 R27 2.88649 0.00000 -0.00004 -0.00018 -0.00023 2.88626 R28 2.95222 0.00031 -0.00010 0.00010 0.00002 2.95224 R29 2.06175 0.00015 0.00022 0.00021 0.00042 2.06217 R30 2.70320 -0.00054 -0.00154 -0.00116 -0.00267 2.70052 R31 2.64280 0.00090 0.00128 0.00094 0.00222 2.64502 R32 2.93446 0.00006 -0.00054 0.00022 -0.00032 2.93415 R33 2.07931 0.00000 0.00015 -0.00002 0.00013 2.07944 R34 2.67509 -0.00024 -0.00083 -0.00042 -0.00126 2.67383 R35 2.89604 -0.00026 -0.00016 0.00018 0.00000 2.89604 R36 2.07799 -0.00001 0.00002 -0.00012 -0.00010 2.07789 R37 2.67963 -0.00001 0.00014 0.00004 0.00019 2.67982 R38 2.06472 0.00000 0.00006 0.00007 0.00012 2.06484 R39 2.71420 0.00044 -0.00062 -0.00046 -0.00109 2.71312 R40 1.85320 -0.00016 0.00002 -0.00016 -0.00015 1.85305 R41 1.83460 -0.00004 -0.00002 -0.00009 -0.00011 1.83450 R42 2.55169 0.00002 0.00011 0.00017 0.00028 2.55197 R43 2.28187 -0.00015 -0.00007 -0.00012 -0.00018 2.28169 R44 2.74000 -0.00022 0.00018 -0.00033 -0.00015 2.73985 R45 2.91350 0.00079 0.00033 0.00059 0.00093 2.91443 R46 2.08290 -0.00003 -0.00013 0.00002 -0.00011 2.08279 R47 2.69211 0.00014 0.00026 -0.00012 0.00014 2.69225 R48 2.89239 -0.00001 -0.00015 -0.00019 -0.00034 2.89204 R49 2.90743 -0.00016 -0.00007 0.00047 0.00040 2.90784 R50 2.05384 -0.00001 0.00007 -0.00012 -0.00005 2.05379 R51 2.73374 0.00021 0.00002 0.00023 0.00024 2.73398 R52 2.65787 0.00001 -0.00031 -0.00021 -0.00052 2.65735 R53 2.94923 -0.00009 0.00028 -0.00019 0.00009 2.94932 R54 2.07981 0.00000 0.00010 0.00000 0.00009 2.07990 R55 2.68275 -0.00016 -0.00037 -0.00043 -0.00080 2.68195 R56 2.90275 0.00020 0.00044 0.00018 0.00062 2.90337 R57 2.07436 -0.00003 0.00005 -0.00001 0.00004 2.07441 R58 2.69461 0.00008 -0.00054 0.00012 -0.00042 2.69419 R59 2.05863 0.00001 0.00011 0.00008 0.00019 2.05882 R60 2.71743 -0.00047 -0.00123 -0.00116 -0.00238 2.71505 R61 1.83943 0.00002 0.00007 -0.00006 0.00001 1.83943 R62 1.83350 0.00002 0.00005 -0.00002 0.00003 1.83353 R63 2.58144 -0.00004 0.00011 -0.00003 0.00009 2.58153 R64 2.27756 -0.00018 -0.00014 0.00004 -0.00010 2.27746 R65 6.44400 -0.00002 0.00523 0.00561 0.01084 6.45484 R66 2.74030 -0.00002 -0.00026 0.00006 -0.00020 2.74010 R67 2.06683 0.00002 0.00001 0.00006 0.00008 2.06691 R68 2.06116 -0.00001 0.00003 -0.00002 0.00002 2.06118 R69 2.06124 0.00003 0.00005 0.00002 0.00007 2.06131 R70 2.90467 0.00014 0.00009 -0.00026 -0.00017 2.90450 R71 2.08022 -0.00005 -0.00006 -0.00005 -0.00011 2.08011 R72 2.69519 0.00011 0.00060 0.00047 0.00107 2.69626 R73 2.89319 0.00002 0.00014 -0.00003 0.00011 2.89330 R74 2.90017 -0.00002 -0.00022 0.00009 -0.00013 2.90004 R75 2.07039 -0.00001 0.00001 -0.00001 0.00000 2.07038 R76 2.66516 0.00010 0.00044 0.00047 0.00091 2.66608 R77 2.67488 -0.00018 -0.00052 -0.00039 -0.00091 2.67397 R78 2.90358 0.00002 -0.00007 -0.00009 -0.00016 2.90342 R79 2.06034 -0.00003 -0.00009 0.00008 -0.00001 2.06033 R80 2.69362 0.00000 -0.00013 -0.00004 -0.00017 2.69345 R81 2.90770 -0.00008 0.00040 0.00056 0.00096 2.90865 R82 2.07524 -0.00003 -0.00001 -0.00007 -0.00007 2.07516 R83 2.68905 -0.00015 -0.00022 0.00000 -0.00022 2.68883 R84 2.07068 0.00004 0.00015 0.00017 0.00032 2.07100 R85 1.83486 0.00002 0.00001 0.00004 0.00005 1.83491 R86 1.84025 -0.00004 -0.00007 -0.00005 -0.00012 1.84013 R87 1.84462 -0.00022 -0.00008 -0.00012 -0.00020 1.84441 R88 2.51879 0.00015 0.00023 0.00035 0.00059 2.51938 R89 2.29188 -0.00009 0.00000 -0.00006 -0.00006 2.29182 R90 2.72974 -0.00014 -0.00007 -0.00026 -0.00033 2.72941 R91 2.06452 0.00002 0.00001 0.00003 0.00004 2.06457 R92 2.05828 0.00001 0.00001 0.00002 0.00003 2.05831 R93 2.06428 0.00001 0.00000 0.00003 0.00003 2.06431 R94 2.06074 0.00003 -0.00002 0.00000 -0.00002 2.06072 R95 2.06231 0.00001 -0.00007 0.00001 -0.00006 2.06224 R96 2.06262 0.00002 0.00001 0.00009 0.00010 2.06272 A1 2.18010 0.00039 -0.00024 0.00038 0.00014 2.18024 A2 2.17350 -0.00164 -0.00007 -0.00137 -0.00144 2.17205 A3 1.92586 0.00124 0.00023 0.00076 0.00099 1.92685 A4 1.93059 0.00017 -0.00003 0.00071 0.00068 1.93127 A5 1.93477 0.00005 -0.00042 0.00023 -0.00019 1.93458 A6 1.86271 -0.00106 0.00083 0.00046 0.00129 1.86400 A7 1.89030 -0.00028 0.00014 -0.00105 -0.00091 1.88939 A8 1.97323 -0.00016 0.00094 0.00007 0.00102 1.97425 A9 1.87186 0.00132 -0.00154 -0.00042 -0.00196 1.86990 A10 1.92908 0.00019 -0.00024 0.00027 0.00002 1.92911 A11 1.86437 0.00004 0.00001 -0.00068 -0.00067 1.86369 A12 1.93756 -0.00024 -0.00025 0.00009 -0.00016 1.93740 A13 1.90456 -0.00032 -0.00006 0.00011 0.00005 1.90461 A14 1.87731 0.00028 0.00011 0.00022 0.00033 1.87764 A15 1.95136 0.00004 0.00043 -0.00001 0.00042 1.95179 A16 1.92892 0.00005 0.00001 -0.00025 -0.00024 1.92869 A17 1.87716 0.00006 -0.00011 -0.00002 -0.00012 1.87704 A18 1.94306 -0.00004 0.00001 0.00041 0.00042 1.94348 A19 1.90810 0.00011 -0.00031 0.00005 -0.00026 1.90784 A20 1.86306 -0.00016 0.00034 -0.00021 0.00013 1.86319 A21 1.94392 -0.00001 0.00005 0.00001 0.00006 1.94398 A22 2.12027 0.00016 0.00056 0.00039 0.00096 2.12123 A23 2.10074 -0.00007 0.00027 -0.00015 0.00012 2.10086 A24 2.06215 -0.00009 -0.00084 -0.00023 -0.00107 2.06109 A25 2.04425 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D107 3.01581 0.00027 0.00309 -0.00170 0.00140 3.01721 D108 -1.24209 -0.00021 0.00293 -0.00213 0.00081 -1.24128 D109 -1.16619 -0.00002 0.00098 -0.00787 -0.00687 -1.17306 D110 2.83864 0.00009 0.00185 -0.00615 -0.00431 2.83433 D111 0.86218 -0.00008 0.00157 -0.00686 -0.00528 0.85689 D112 1.80432 0.00091 0.00073 -0.00218 -0.00146 1.80286 D113 -2.50705 0.00069 0.00052 -0.00200 -0.00148 -2.50852 D114 -0.37704 0.00022 0.00038 -0.00219 -0.00181 -0.37886 D115 3.09752 -0.00008 -0.00055 -0.00265 -0.00320 3.09432 D116 -0.04144 -0.00009 -0.00136 -0.00165 -0.00301 -0.04444 D117 -3.13810 0.00000 0.00276 0.00328 0.00604 -3.13206 D118 -1.05286 -0.00001 0.00280 0.00338 0.00618 -1.04669 D119 1.05818 0.00000 0.00299 0.00337 0.00636 1.06454 D120 2.74403 -0.00017 -0.00108 -0.00056 -0.00164 2.74240 D121 0.76969 0.00001 -0.00138 -0.00143 -0.00280 0.76689 D122 -1.35436 0.00025 -0.00055 -0.00043 -0.00098 -1.35535 D123 0.66986 -0.00002 -0.00052 -0.00019 -0.00072 0.66915 D124 -1.30448 0.00016 -0.00082 -0.00107 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0.00002 -0.00182 -0.00240 -0.00422 -1.86766 D161 0.26199 -0.00005 -0.00141 -0.00272 -0.00414 0.25785 D162 -1.81285 -0.00018 -0.00128 -0.00266 -0.00394 -1.81680 D163 0.23384 -0.00003 -0.00152 -0.00284 -0.00435 0.22948 D164 2.35926 -0.00011 -0.00111 -0.00316 -0.00427 2.35499 D165 0.84544 0.00002 0.00463 0.00693 0.01156 0.85700 D166 2.99023 0.00018 0.00501 0.00768 0.01269 3.00292 D167 -1.22425 0.00005 0.00550 0.00711 0.01260 -1.21165 D168 -1.31872 -0.00098 -0.00030 0.00033 0.00003 -1.31869 D169 0.71238 0.00023 0.00042 0.00084 0.00126 0.71364 D170 2.83351 -0.00011 -0.00040 0.00012 -0.00027 2.83324 D171 2.94073 -0.00083 -0.00043 0.00056 0.00013 2.94087 D172 -1.31135 0.00037 0.00029 0.00107 0.00137 -1.30999 D173 0.80977 0.00003 -0.00052 0.00036 -0.00017 0.80961 D174 0.85173 -0.00076 -0.00008 0.00085 0.00077 0.85250 D175 2.88283 0.00045 0.00064 0.00136 0.00200 2.88483 D176 -1.27923 0.00011 -0.00017 0.00064 0.00047 -1.27876 D177 -1.34084 0.00012 0.01018 -0.00185 0.00832 -1.33252 D178 2.79922 -0.00011 0.00997 -0.00232 0.00765 2.80687 D179 0.73850 -0.00012 0.01065 -0.00214 0.00852 0.74702 D180 -3.10132 -0.00035 -0.00027 -0.00297 -0.00323 -3.10455 D181 -1.04631 -0.00046 -0.00054 -0.00309 -0.00363 -1.04994 D182 1.12582 -0.00039 -0.00132 -0.00339 -0.00470 1.12112 D183 0.93616 -0.00008 0.00302 -0.00224 0.00076 0.93692 D184 -2.22606 0.00004 0.00318 -0.00070 0.00245 -2.22361 D185 2.20143 0.00005 -0.00339 -0.00400 -0.00734 2.19409 D186 1.30154 -0.00003 -0.00310 0.00106 -0.00204 1.29950 D187 -2.93124 -0.00005 -0.00323 0.00090 -0.00233 -2.93356 D188 -0.84265 0.00001 -0.00280 0.00131 -0.00149 -0.84413 D189 -3.03917 -0.00013 -0.00129 -0.00069 -0.00198 -3.04115 D190 1.10743 0.00006 -0.00057 -0.00071 -0.00129 1.10615 D191 -0.97838 -0.00004 0.00002 -0.00015 -0.00013 -0.97851 D192 1.13558 -0.00018 -0.00071 -0.00073 -0.00144 1.13414 D193 -1.00100 0.00001 0.00001 -0.00075 -0.00075 -1.00175 D194 -3.08681 -0.00009 0.00060 -0.00019 0.00041 -3.08640 D195 -1.01684 -0.00005 0.00019 0.00131 0.00149 -1.01535 D196 3.12977 0.00015 0.00090 0.00128 0.00218 3.13195 D197 1.04396 0.00005 0.00150 0.00184 0.00334 1.04730 D198 0.97978 0.00002 0.00039 0.00175 0.00213 0.98191 D199 -1.10730 -0.00001 0.00038 0.00144 0.00183 -1.10547 D200 3.13686 0.00008 0.00057 0.00137 0.00194 3.13880 D201 2.56717 -0.00004 0.01431 0.01840 0.03271 2.59988 D202 -0.62477 0.00000 0.01301 0.01843 0.03144 -0.59332 D203 -1.67902 0.00005 0.01560 0.02004 0.03565 -1.64337 D204 1.41223 0.00008 0.01430 0.02008 0.03438 1.44661 D205 0.39716 -0.00002 0.01468 0.01958 0.03427 0.43142 D206 -2.79478 0.00002 0.01338 0.01962 0.03300 -2.76178 D207 2.98843 -0.00001 0.00122 -0.00091 0.00031 2.98874 D208 0.93168 -0.00001 0.00163 -0.00056 0.00108 0.93276 D209 -1.10565 0.00000 0.00187 -0.00078 0.00109 -1.10456 D210 0.96191 0.00001 0.00174 -0.00047 0.00127 0.96318 D211 -1.09484 0.00001 0.00216 -0.00012 0.00204 -1.09280 D212 -3.13218 0.00002 0.00239 -0.00034 0.00205 -3.13013 D213 -1.19525 0.00001 0.00197 -0.00081 0.00116 -1.19409 D214 3.03119 0.00001 0.00239 -0.00046 0.00193 3.03312 D215 0.99385 0.00002 0.00262 -0.00068 0.00194 0.99580 D216 -0.94629 -0.00002 -0.00110 -0.00103 -0.00214 -0.94843 D217 -3.04149 -0.00001 -0.00073 -0.00071 -0.00143 -3.04292 D218 1.13175 0.00001 -0.00126 -0.00033 -0.00160 1.13016 D219 -2.96584 -0.00002 -0.00064 -0.00024 -0.00088 -2.96672 D220 -0.86459 0.00002 -0.00017 -0.00010 -0.00027 -0.86485 D221 1.18126 0.00000 0.00005 -0.00053 -0.00048 1.18078 D222 -1.03255 -0.00006 -0.00152 0.00120 -0.00033 -1.03287 D223 0.99051 -0.00001 -0.00123 0.00203 0.00080 0.99131 D224 3.10833 -0.00003 -0.00084 0.00166 0.00082 3.10915 D225 1.02046 -0.00002 -0.00209 0.00120 -0.00089 1.01957 D226 3.04352 0.00002 -0.00180 0.00204 0.00024 3.04376 D227 -1.12185 0.00000 -0.00140 0.00167 0.00026 -1.12158 D228 3.06578 -0.00004 -0.00243 0.00094 -0.00149 3.06429 D229 -1.19435 0.00001 -0.00214 0.00177 -0.00037 -1.19471 D230 0.92347 -0.00002 -0.00174 0.00140 -0.00034 0.92313 D231 -0.78802 -0.00007 -0.00266 -0.00365 -0.00631 -0.79432 D232 1.36844 -0.00005 -0.00225 -0.00333 -0.00558 1.36286 D233 -2.84577 -0.00008 -0.00243 -0.00389 -0.00633 -2.85209 D234 -1.00215 0.00002 0.00031 -0.00035 -0.00005 -1.00220 D235 1.04016 -0.00001 0.00054 -0.00051 0.00004 1.04020 D236 3.11455 -0.00001 0.00046 -0.00057 -0.00011 3.11444 D237 -3.05076 0.00001 0.00011 -0.00110 -0.00098 -3.05174 D238 -1.00844 -0.00003 0.00035 -0.00125 -0.00090 -1.00934 D239 1.06595 -0.00002 0.00026 -0.00131 -0.00105 1.06490 D240 1.15089 -0.00011 -0.00024 -0.00107 -0.00131 1.14958 D241 -3.08997 -0.00014 0.00000 -0.00123 -0.00123 -3.09120 D242 -1.01558 -0.00014 -0.00009 -0.00129 -0.00138 -1.01696 D243 -1.54250 0.00017 0.00079 0.00392 0.00472 -1.53778 D244 2.62488 0.00018 0.00157 0.00395 0.00552 2.63040 D245 0.57139 0.00009 0.00115 0.00373 0.00488 0.57627 D246 3.08713 0.00005 0.00026 0.00122 0.00148 3.08861 D247 -0.00201 0.00000 0.00156 0.00111 0.00267 0.00066 D248 1.06145 0.00000 -0.00043 -0.00002 -0.00046 1.06100 D249 -3.13478 0.00000 -0.00052 -0.00014 -0.00066 -3.13544 D250 -1.04581 0.00000 -0.00049 -0.00010 -0.00060 -1.04641 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.093288 0.001800 NO RMS Displacement 0.012126 0.001200 NO Predicted change in Energy=-2.569187D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:48:55 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.357693 0.030577 2.129674 2 6 0 -4.437960 -0.474627 0.039639 3 6 0 -5.734358 0.031931 0.679650 4 6 0 -5.804124 -0.383315 2.154409 5 6 0 -4.488387 -0.138204 2.832188 6 1 0 -6.564862 -0.440340 0.132182 7 1 0 -6.579739 0.228887 2.634530 8 1 0 -4.470588 -0.105537 3.913592 9 1 0 -4.408567 -1.566674 0.041188 10 8 0 -3.274538 0.014327 0.768190 11 8 0 -4.380597 0.070309 -1.235851 12 8 0 -5.806548 1.441182 0.629498 13 1 0 -5.647834 1.696601 -0.294841 14 8 0 -6.083547 -1.778224 2.289552 15 1 0 -7.031247 -1.913646 2.124577 16 6 0 -2.033230 0.391653 2.729485 17 8 0 -1.648024 -0.083989 3.914134 18 8 0 -1.270596 1.154241 2.146489 19 6 0 -2.218703 -1.231506 4.583365 20 1 0 -2.906618 -0.893058 5.361223 21 1 0 -2.733564 -1.890301 3.883132 22 1 0 -1.374158 -1.745624 5.043657 23 6 0 -2.530380 0.155353 -2.806770 24 6 0 -1.312205 -1.299781 -1.230482 25 6 0 -2.199746 -2.484506 -1.729832 26 6 0 -3.538976 -2.062818 -2.392756 27 6 0 -3.828385 -0.557931 -2.405878 28 1 0 -2.200109 -0.237779 -3.777653 29 1 0 -2.446401 -3.051090 -0.819336 30 1 0 -3.402586 -2.312062 -3.454985 31 1 0 -4.570313 -0.366276 -3.184807 32 1 0 -1.535593 -1.160188 -0.171497 33 8 0 -1.510223 -0.020891 -1.836643 34 8 0 0.056453 -1.592842 -1.230582 35 8 0 -1.548306 -3.326194 -2.662150 36 1 0 -0.746741 -3.704960 -2.243112 37 8 0 -4.665878 -2.745255 -1.867992 38 1 0 -4.593236 -3.680265 -2.118752 39 6 0 -2.806766 1.638482 -3.044918 40 8 0 -2.082445 2.482899 -2.279401 41 8 0 -3.616168 1.998259 -3.865459 42 6 0 1.690390 -0.397852 -2.597356 43 6 0 2.623832 -1.062366 -0.454745 44 6 0 2.990294 -2.333884 -1.240068 45 6 0 1.847033 -2.803858 -2.192907 46 6 0 0.836612 -1.671690 -2.433256 47 1 0 2.539520 -0.656085 -3.250851 48 1 0 3.179001 -3.125433 -0.498961 49 1 0 2.327729 -3.043621 -3.150223 50 1 0 0.218268 -1.857819 -3.310737 51 1 0 1.835851 -1.276791 0.262393 52 8 0 2.171474 0.006301 -1.318712 53 8 0 3.770388 -0.566645 0.191079 54 8 0 4.134468 -2.103375 -2.047499 55 1 0 4.799101 -1.690826 -1.468237 56 8 0 1.122261 -3.926685 -1.696318 57 1 0 1.660597 -4.723738 -1.824046 58 6 0 0.962827 0.755213 -3.292503 59 8 0 1.247838 2.025099 -2.877351 60 8 0 0.151025 0.561398 -4.161912 61 6 0 2.631238 2.458736 -2.851542 62 1 0 2.964611 2.641939 -3.877023 63 1 0 2.638265 3.397392 -2.296054 64 1 0 3.271794 1.726673 -2.357971 65 6 0 5.052258 0.298864 1.992927 66 6 0 4.370551 2.555660 1.542159 67 6 0 2.961254 2.082660 1.161037 68 6 0 2.629412 0.803132 1.944162 69 6 0 3.679798 -0.265753 1.593039 70 1 0 5.051052 0.442951 3.084203 71 1 0 2.959092 1.846111 0.096732 72 1 0 2.727035 1.004295 3.019285 73 1 0 3.487952 -1.185370 2.157446 74 1 0 4.700224 3.373672 0.892148 75 8 0 5.327790 1.538635 1.342696 76 8 0 4.278785 2.985034 2.887318 77 1 0 5.102631 3.440147 3.126003 78 8 0 1.983616 3.103824 1.342577 79 1 0 2.152786 3.510058 2.211228 80 8 0 1.314701 0.335187 1.666462 81 1 0 0.668282 0.750632 2.268264 82 6 0 6.163404 -0.709975 1.689996 83 8 0 7.320736 -0.124995 1.380482 84 8 0 5.987847 -1.905983 1.787876 85 6 0 8.428248 -1.023123 1.150462 86 1 0 8.208264 -1.689109 0.312803 87 1 0 9.276471 -0.379674 0.920527 88 1 0 8.623157 -1.620714 2.043886 89 6 0 -2.313657 3.885790 -2.563224 90 1 0 -1.661088 4.434442 -1.883299 91 1 0 -2.058659 4.102934 -3.601849 92 1 0 -3.359607 4.139836 -2.381800 93 19 0 -0.189370 1.789876 -0.247950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0802288 0.0377994 0.0346081 Leave Link 202 at Thu Oct 23 13:48:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9446.5380635289 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:48:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:48:58 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:48:58 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000306 -0.000821 -0.001886 Rot= 1.000000 -0.000062 -0.000154 -0.000017 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84332775088 Leave Link 401 at Thu Oct 23 13:49:18 2014, MaxMem= 1048576000 cpu: 161.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07171103347 DIIS: error= 9.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07171103347 IErMin= 1 ErrMin= 9.16D-04 ErrMax= 9.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-04 BMatP= 8.99D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=8.50D-03 OVMax= 9.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.92D-05 CP: 1.00D+00 E= -3496.07341021397 Delta-E= -0.001699180499 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07341021397 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 8.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.678D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.677D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.56D-06 MaxDP=8.88D-04 DE=-1.70D-03 OVMax= 1.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.55D-06 CP: 1.00D+00 1.07D+00 E= -3496.07342324788 Delta-E= -0.000013033918 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07342324788 IErMin= 3 ErrMin= 6.29D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.557D+00 0.487D+00 Coeff: -0.439D-01 0.557D+00 0.487D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=6.29D-04 DE=-1.30D-05 OVMax= 7.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 1.09D+00 4.60D-01 E= -3496.07343297806 Delta-E= -0.000009730180 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07343297806 IErMin= 4 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.170D+00 0.319D+00 0.526D+00 Coeff: -0.148D-01 0.170D+00 0.319D+00 0.526D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.72D-04 DE=-9.73D-06 OVMax= 3.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.09D+00 5.70D-01 6.35D-01 E= -3496.07343533121 Delta-E= -0.000002353145 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07343533121 IErMin= 5 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.599D-01 0.157D+00 0.318D+00 0.471D+00 Coeff: -0.556D-02 0.599D-01 0.157D+00 0.318D+00 0.471D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=6.73D-05 DE=-2.35D-06 OVMax= 7.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.09D+00 5.89D-01 6.90D-01 6.26D-01 E= -3496.07343553090 Delta-E= -0.000000199690 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07343553090 IErMin= 6 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.544D-02 0.195D-01 0.649D-01 0.241D+00 0.680D+00 Coeff: 0.111D-03-0.544D-02 0.195D-01 0.649D-01 0.241D+00 0.680D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.98D-05 DE=-2.00D-07 OVMax= 3.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.09D+00 5.94D-01 7.02D-01 6.83D-01 CP: 7.26D-01 E= -3496.07343554644 Delta-E= -0.000000015540 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07343554644 IErMin= 7 ErrMin= 7.98D-07 ErrMax= 7.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03-0.856D-02-0.255D-02 0.935D-02 0.944D-01 0.371D+00 Coeff-Com: 0.536D+00 Coeff: 0.541D-03-0.856D-02-0.255D-02 0.935D-02 0.944D-01 0.371D+00 Coeff: 0.536D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=6.71D-06 DE=-1.55D-08 OVMax= 1.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 1.00D+00 1.09D+00 5.94D-01 7.05D-01 7.00D-01 CP: 7.80D-01 6.33D-01 E= -3496.07343554747 Delta-E= -0.000000001028 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07343554747 IErMin= 8 ErrMin= 4.83D-07 ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.451D-02-0.355D-02-0.132D-02 0.307D-01 0.148D+00 Coeff-Com: 0.327D+00 0.503D+00 Coeff: 0.309D-03-0.451D-02-0.355D-02-0.132D-02 0.307D-01 0.148D+00 Coeff: 0.327D+00 0.503D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=3.07D-06 DE=-1.03D-09 OVMax= 6.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.09D+00 5.93D-01 7.05D-01 7.03D-01 CP: 7.91D-01 6.90D-01 6.52D-01 E= -3496.07343554765 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07343554765 IErMin= 9 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 4.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-04-0.871D-03-0.144D-02-0.248D-02-0.409D-03 0.139D-01 Coeff-Com: 0.871D-01 0.298D+00 0.607D+00 Coeff: 0.694D-04-0.871D-03-0.144D-02-0.248D-02-0.409D-03 0.139D-01 Coeff: 0.871D-01 0.298D+00 0.607D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=7.97D-07 DE=-1.84D-10 OVMax= 1.76D-06 SCF Done: E(RB3LYP) = -3496.07343555 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0075 KE= 3.470015662185D+03 PE=-2.706498416237D+04 EE= 1.065235700111D+04 Leave Link 502 at Thu Oct 23 13:53:56 2014, MaxMem= 1048576000 cpu: 2215.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 13:53:57 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 13:53:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:55:34 2014, MaxMem= 1048576000 cpu: 773.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.80480246D-01 5.88974027D-02 1.60165468D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076938 -0.000054670 0.000008953 2 6 0.000208669 -0.000410470 -0.000086479 3 6 -0.000088888 0.000073223 0.000051064 4 6 0.000032721 0.000228417 -0.000082921 5 6 0.000025003 0.000044760 -0.000029091 6 1 -0.000009993 0.000029520 -0.000000247 7 1 0.000003543 -0.000033709 -0.000005187 8 1 0.000037890 -0.000008637 0.000065886 9 1 0.000049496 0.000053879 -0.000036758 10 8 0.000143133 0.000064876 0.000008691 11 8 -0.000505410 0.000268107 -0.000356244 12 8 -0.000071027 -0.000053708 0.000031789 13 1 0.000070538 -0.000009974 -0.000012078 14 8 0.000014386 -0.000164156 0.000092039 15 1 -0.000018571 0.000017484 -0.000047705 16 6 0.000011263 0.000117159 0.000172111 17 8 -0.000222073 -0.000014163 0.000086076 18 8 -0.000054021 -0.000162788 0.000077363 19 6 0.000189686 0.000094867 -0.000255514 20 1 -0.000047875 0.000010466 0.000033770 21 1 -0.000045987 0.000001692 0.000031944 22 1 -0.000005483 -0.000023361 0.000018307 23 6 0.000028696 -0.000029471 0.000224230 24 6 0.000391627 -0.000117041 0.000036573 25 6 -0.000226784 0.000120836 0.000168628 26 6 0.000146921 -0.000190516 -0.000081346 27 6 0.000114409 0.000038954 0.000394194 28 1 0.000024485 -0.000019311 -0.000042257 29 1 -0.000003619 -0.000019312 -0.000019205 30 1 -0.000008901 -0.000020658 0.000014091 31 1 0.000037432 -0.000005918 -0.000057066 32 1 -0.000012556 0.000066328 -0.000007478 33 8 -0.000019661 -0.000080268 -0.000063381 34 8 -0.000089410 0.000071535 -0.000042026 35 8 0.000097476 -0.000010029 -0.000094702 36 1 -0.000096315 0.000076425 0.000035088 37 8 -0.000128419 0.000064186 -0.000024358 38 1 0.000019831 -0.000018488 0.000020659 39 6 -0.000018436 0.000027895 -0.000096645 40 8 -0.000167160 0.000210002 -0.000129779 41 8 0.000029591 0.000067824 0.000070176 42 6 0.000042396 0.000157581 0.000175518 43 6 0.000156265 0.000086986 0.000089474 44 6 -0.000031449 0.000016051 0.000014588 45 6 0.000016317 0.000193366 -0.000100878 46 6 -0.000041038 -0.000138574 -0.000010430 47 1 -0.000007230 -0.000019926 -0.000004210 48 1 -0.000020337 0.000014687 0.000012897 49 1 0.000056471 -0.000030780 0.000068517 50 1 0.000004166 -0.000003626 -0.000000158 51 1 -0.000033513 -0.000012504 0.000032526 52 8 -0.000227081 -0.000164554 -0.000098545 53 8 -0.000057850 -0.000108470 -0.000071809 54 8 -0.000032207 0.000069539 0.000022005 55 1 0.000064555 -0.000058429 0.000017354 56 8 0.000006870 -0.000146611 0.000185135 57 1 -0.000036917 0.000001822 -0.000121323 58 6 0.000223088 -0.000069940 -0.000503512 59 8 -0.000190236 0.000095828 0.000254621 60 8 0.000005187 0.000031044 0.000174141 61 6 0.000104321 -0.000055852 -0.000099414 62 1 0.000005847 -0.000004501 -0.000017708 63 1 -0.000011024 -0.000001233 -0.000021756 64 1 -0.000006926 0.000030216 -0.000026526 65 6 -0.000003552 0.000079829 0.000047205 66 6 -0.000045863 0.000171624 0.000038958 67 6 0.000042889 -0.000023706 0.000011300 68 6 0.000257428 0.000039214 0.000024272 69 6 -0.000097453 0.000031021 -0.000013838 70 1 0.000030181 0.000048322 0.000004852 71 1 -0.000035620 -0.000005695 0.000015153 72 1 0.000035151 -0.000045069 0.000009873 73 1 -0.000028414 -0.000003280 -0.000021617 74 1 0.000019273 -0.000006011 0.000005151 75 8 0.000029385 -0.000081398 -0.000071042 76 8 0.000001488 -0.000056859 -0.000041431 77 1 -0.000000513 0.000004333 -0.000004611 78 8 -0.000002182 0.000017354 -0.000045749 79 1 -0.000022380 -0.000024634 0.000010328 80 8 -0.000183582 -0.000063636 0.000032952 81 1 0.000087937 -0.000065943 -0.000055656 82 6 -0.000101469 -0.000124210 0.000114165 83 8 0.000081004 -0.000018538 -0.000013690 84 8 0.000101592 0.000020523 -0.000079753 85 6 -0.000102033 0.000098468 0.000017885 86 1 0.000007486 -0.000002367 -0.000010120 87 1 0.000013884 -0.000011765 0.000000564 88 1 0.000013248 -0.000007403 0.000005039 89 6 0.000008553 -0.000305033 0.000053306 90 1 0.000022203 0.000033797 -0.000009044 91 1 0.000017390 0.000027980 -0.000016452 92 1 -0.000024270 0.000007888 -0.000021476 93 19 -0.000024585 0.000081288 -0.000028201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505410 RMS 0.000105671 Leave Link 716 at Thu Oct 23 13:55:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631778 RMS 0.000100508 Search for a local minimum. Step number 76 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10051D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 DE= -4.11D-05 DEPred=-2.57D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 3.1423D+00 3.3927D-01 Trust test= 1.60D+00 RLast= 1.13D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 0 ITU= 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 0 ITU= 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00088 0.00194 0.00283 0.00300 0.00350 Eigenvalues --- 0.00371 0.00398 0.00439 0.00499 0.00518 Eigenvalues --- 0.00589 0.00632 0.00738 0.00950 0.01067 Eigenvalues --- 0.01129 0.01195 0.01303 0.01358 0.01501 Eigenvalues --- 0.01522 0.01525 0.01536 0.01556 0.01567 Eigenvalues --- 0.01610 0.01649 0.01710 0.01738 0.01833 Eigenvalues --- 0.01948 0.02045 0.02070 0.02145 0.02234 Eigenvalues --- 0.02448 0.02545 0.02786 0.02825 0.03004 Eigenvalues --- 0.03161 0.03445 0.03562 0.03625 0.03774 Eigenvalues --- 0.03797 0.04007 0.04081 0.04237 0.04344 Eigenvalues --- 0.04429 0.04482 0.04531 0.04569 0.04746 Eigenvalues --- 0.04836 0.04907 0.04944 0.05018 0.05085 Eigenvalues --- 0.05146 0.05288 0.05357 0.05389 0.05464 Eigenvalues --- 0.05571 0.05698 0.05748 0.05814 0.05979 Eigenvalues --- 0.06064 0.06104 0.06221 0.06329 0.06391 Eigenvalues --- 0.06530 0.06545 0.06580 0.06678 0.06779 Eigenvalues --- 0.06882 0.07079 0.07202 0.07364 0.07438 Eigenvalues --- 0.07532 0.07664 0.07721 0.07782 0.07939 Eigenvalues --- 0.08201 0.08389 0.08441 0.09020 0.09127 Eigenvalues --- 0.09563 0.09839 0.10004 0.10221 0.10301 Eigenvalues --- 0.10342 0.10366 0.10392 0.10556 0.10781 Eigenvalues --- 0.10786 0.10833 0.10942 0.11667 0.11967 Eigenvalues --- 0.12405 0.13240 0.13615 0.14650 0.15026 Eigenvalues --- 0.15163 0.15220 0.15648 0.15676 0.15863 Eigenvalues --- 0.15907 0.15945 0.15956 0.15991 0.15998 Eigenvalues --- 0.16008 0.16011 0.16020 0.16022 0.16026 Eigenvalues --- 0.16042 0.16076 0.16093 0.16144 0.16225 Eigenvalues --- 0.16323 0.16568 0.16653 0.16656 0.16907 Eigenvalues --- 0.17438 0.17723 0.18151 0.18621 0.18933 Eigenvalues --- 0.19242 0.19620 0.19857 0.19962 0.20119 Eigenvalues --- 0.20742 0.21328 0.21694 0.21955 0.22574 Eigenvalues --- 0.23296 0.23428 0.23722 0.23903 0.24275 Eigenvalues --- 0.24627 0.24863 0.24958 0.24997 0.25045 Eigenvalues --- 0.25084 0.25340 0.25563 0.25818 0.25998 Eigenvalues --- 0.26254 0.26484 0.26578 0.26634 0.26833 Eigenvalues --- 0.26875 0.27108 0.27708 0.28377 0.28629 Eigenvalues --- 0.28660 0.29377 0.29651 0.29869 0.31000 Eigenvalues --- 0.31237 0.31298 0.31398 0.31480 0.31516 Eigenvalues --- 0.31546 0.31613 0.31660 0.31715 0.31733 Eigenvalues --- 0.31796 0.31810 0.31933 0.31958 0.31995 Eigenvalues --- 0.32068 0.32082 0.32138 0.32464 0.33121 Eigenvalues --- 0.33364 0.33517 0.33606 0.33955 0.34061 Eigenvalues --- 0.34140 0.34176 0.34194 0.34224 0.34238 Eigenvalues --- 0.34374 0.34389 0.34461 0.35043 0.36709 Eigenvalues --- 0.37199 0.38622 0.38986 0.39650 0.40026 Eigenvalues --- 0.40667 0.40993 0.41192 0.41640 0.42461 Eigenvalues --- 0.42882 0.43256 0.43321 0.43491 0.43886 Eigenvalues --- 0.44195 0.44315 0.44506 0.44705 0.45044 Eigenvalues --- 0.45358 0.45660 0.45766 0.46007 0.46132 Eigenvalues --- 0.46593 0.47770 0.50188 0.51557 0.52177 Eigenvalues --- 0.52913 0.53949 0.55601 0.56464 0.56920 Eigenvalues --- 0.57518 0.57602 0.57720 0.57875 0.58018 Eigenvalues --- 0.58221 0.58759 0.62965 0.63590 0.75036 Eigenvalues --- 0.93032 0.97425 0.98092 1.00187 1.01542 Eigenvalues --- 1.73445 2.54531 4.87255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-6.50425850D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.49D-05 SmlDif= 1.00D-05 RMS Error= 0.2285122321D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02261 0.28363 -0.19858 -0.12587 0.01820 Iteration 1 RMS(Cart)= 0.00737188 RMS(Int)= 0.00003802 Iteration 2 RMS(Cart)= 0.00009519 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000314 ITry= 1 IFail=0 DXMaxC= 5.62D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53567 -0.00008 0.00014 0.00003 0.00018 2.53585 R2 2.57781 0.00027 -0.00002 -0.00012 -0.00014 2.57766 R3 2.83103 -0.00009 0.00005 0.00014 0.00018 2.83121 R4 2.89496 0.00012 -0.00010 0.00046 0.00035 2.89531 R5 2.06442 -0.00005 0.00011 -0.00005 0.00006 2.06448 R6 2.75370 0.00033 0.00009 0.00101 0.00110 2.75479 R7 2.62333 0.00019 -0.00038 -0.00023 -0.00061 2.62273 R8 2.89826 -0.00011 -0.00004 -0.00030 -0.00034 2.89791 R9 2.08084 0.00000 -0.00006 0.00007 0.00001 2.08085 R10 2.66827 -0.00006 -0.00005 -0.00032 -0.00037 2.66790 R11 2.83498 -0.00012 -0.00006 -0.00008 -0.00014 2.83484 R12 2.07602 -0.00002 0.00002 -0.00004 -0.00003 2.07599 R13 2.70047 0.00015 -0.00009 0.00043 0.00034 2.70081 R14 2.04477 0.00007 -0.00009 0.00005 -0.00005 2.04472 R15 2.71791 -0.00010 -0.00006 -0.00090 -0.00096 2.71696 R16 1.83686 0.00002 0.00006 0.00011 0.00016 1.83702 R17 1.83575 0.00002 -0.00002 0.00006 0.00004 1.83579 R18 2.51980 -0.00014 0.00016 0.00012 0.00029 2.52009 R19 2.31677 -0.00017 -0.00011 -0.00015 -0.00026 2.31652 R20 2.73217 -0.00017 0.00015 -0.00034 -0.00019 2.73198 R21 2.06390 0.00006 -0.00004 0.00008 0.00003 2.06394 R22 2.06094 0.00000 0.00002 0.00005 0.00007 2.06101 R23 2.06096 0.00002 -0.00002 0.00003 0.00001 2.06097 R24 2.89955 0.00004 -0.00015 -0.00020 -0.00035 2.89919 R25 2.07547 0.00005 -0.00005 0.00009 0.00004 2.07552 R26 2.68110 0.00007 0.00014 -0.00001 0.00013 2.68123 R27 2.88626 0.00013 -0.00005 0.00004 -0.00001 2.88625 R28 2.95224 0.00006 0.00031 0.00128 0.00159 2.95383 R29 2.06217 0.00000 0.00000 -0.00015 -0.00016 2.06202 R30 2.70052 0.00004 -0.00078 -0.00021 -0.00099 2.69953 R31 2.64502 -0.00002 0.00064 0.00035 0.00100 2.64601 R32 2.93415 -0.00007 -0.00015 -0.00038 -0.00053 2.93362 R33 2.07944 -0.00001 0.00004 0.00007 0.00011 2.07955 R34 2.67383 0.00000 -0.00035 -0.00016 -0.00051 2.67332 R35 2.89604 0.00001 -0.00004 0.00011 0.00007 2.89611 R36 2.07789 -0.00001 -0.00003 -0.00001 -0.00004 2.07785 R37 2.67982 0.00006 0.00000 0.00008 0.00008 2.67990 R38 2.06484 0.00001 -0.00006 0.00006 0.00001 2.06485 R39 2.71312 0.00010 -0.00029 -0.00064 -0.00094 2.71218 R40 1.85305 -0.00010 0.00001 -0.00014 -0.00013 1.85292 R41 1.83450 0.00001 -0.00001 -0.00003 -0.00003 1.83446 R42 2.55197 -0.00015 0.00007 0.00013 0.00021 2.55217 R43 2.28169 -0.00005 -0.00004 -0.00010 -0.00014 2.28155 R44 2.73985 -0.00023 0.00017 -0.00053 -0.00036 2.73949 R45 2.91443 0.00011 0.00011 0.00050 0.00061 2.91503 R46 2.08279 0.00000 -0.00003 0.00002 -0.00001 2.08278 R47 2.69225 0.00002 0.00028 -0.00029 -0.00001 2.69225 R48 2.89204 0.00016 -0.00011 -0.00009 -0.00020 2.89184 R49 2.90784 -0.00016 0.00004 -0.00010 -0.00006 2.90778 R50 2.05379 0.00005 -0.00001 0.00005 0.00004 2.05383 R51 2.73398 0.00018 0.00001 0.00021 0.00023 2.73421 R52 2.65735 -0.00007 -0.00008 -0.00033 -0.00041 2.65694 R53 2.94932 -0.00008 0.00011 -0.00003 0.00008 2.94940 R54 2.07990 -0.00001 0.00003 -0.00005 -0.00002 2.07988 R55 2.68195 0.00001 -0.00013 -0.00006 -0.00019 2.68176 R56 2.90337 0.00003 0.00022 0.00013 0.00035 2.90372 R57 2.07441 -0.00003 0.00004 -0.00011 -0.00008 2.07433 R58 2.69419 0.00015 -0.00038 0.00044 0.00006 2.69425 R59 2.05882 0.00000 0.00004 0.00007 0.00011 2.05892 R60 2.71505 -0.00002 -0.00057 -0.00056 -0.00112 2.71393 R61 1.83943 0.00003 0.00003 0.00000 0.00003 1.83946 R62 1.83353 -0.00001 0.00003 -0.00006 -0.00004 1.83350 R63 2.58153 0.00008 -0.00036 -0.00007 -0.00043 2.58110 R64 2.27746 -0.00014 0.00006 0.00004 0.00010 2.27756 R65 6.45484 0.00001 0.00011 0.00228 0.00238 6.45723 R66 2.74010 0.00008 -0.00008 0.00028 0.00020 2.74031 R67 2.06691 0.00002 -0.00001 0.00004 0.00003 2.06694 R68 2.06118 -0.00001 0.00002 -0.00004 -0.00002 2.06116 R69 2.06131 -0.00004 -0.00005 -0.00006 -0.00010 2.06121 R70 2.90450 0.00008 -0.00013 0.00026 0.00012 2.90462 R71 2.08011 0.00001 -0.00002 -0.00001 -0.00003 2.08008 R72 2.69626 0.00003 0.00024 0.00027 0.00051 2.69677 R73 2.89330 0.00004 0.00006 0.00014 0.00020 2.89350 R74 2.90004 -0.00001 -0.00002 -0.00011 -0.00013 2.89991 R75 2.07038 0.00000 -0.00001 0.00001 0.00000 2.07039 R76 2.66608 0.00007 0.00020 0.00026 0.00046 2.66653 R77 2.67397 -0.00006 -0.00022 -0.00030 -0.00052 2.67345 R78 2.90342 -0.00002 0.00005 -0.00006 -0.00001 2.90341 R79 2.06033 -0.00001 0.00001 0.00004 0.00005 2.06038 R80 2.69345 0.00000 -0.00012 -0.00006 -0.00017 2.69327 R81 2.90865 -0.00023 0.00016 0.00008 0.00024 2.90889 R82 2.07516 0.00000 -0.00004 0.00003 -0.00001 2.07516 R83 2.68883 0.00014 -0.00012 0.00045 0.00032 2.68916 R84 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-0.00161 -0.00240 0.25545 D162 -1.81680 0.00002 -0.00092 -0.00143 -0.00235 -1.81915 D163 0.22948 0.00002 -0.00105 -0.00106 -0.00211 0.22738 D164 2.35499 -0.00004 -0.00074 -0.00180 -0.00254 2.35245 D165 0.85700 0.00004 0.00234 0.00551 0.00785 0.86485 D166 3.00292 0.00005 0.00265 0.00599 0.00864 3.01156 D167 -1.21165 0.00005 0.00283 0.00549 0.00832 -1.20333 D168 -1.31869 -0.00010 -0.00021 0.00108 0.00086 -1.31783 D169 0.71364 0.00004 0.00046 0.00047 0.00092 0.71456 D170 2.83324 -0.00003 -0.00009 0.00073 0.00064 2.83387 D171 2.94087 -0.00007 -0.00024 0.00098 0.00074 2.94160 D172 -1.30999 0.00007 0.00043 0.00037 0.00080 -1.30919 D173 0.80961 0.00000 -0.00012 0.00063 0.00051 0.81012 D174 0.85250 -0.00007 -0.00012 0.00073 0.00061 0.85311 D175 2.88483 0.00008 0.00055 0.00012 0.00067 2.88550 D176 -1.27876 0.00000 0.00000 0.00039 0.00038 -1.27838 D177 -1.33252 -0.00001 0.00560 -0.00926 -0.00366 -1.33618 D178 2.80687 -0.00012 0.00562 -0.00952 -0.00390 2.80296 D179 0.74702 -0.00010 0.00593 -0.01007 -0.00414 0.74288 D180 -3.10455 0.00018 -0.00185 -0.00157 -0.00342 -3.10797 D181 -1.04994 0.00019 -0.00193 -0.00173 -0.00366 -1.05359 D182 1.12112 0.00014 -0.00231 -0.00220 -0.00451 1.11661 D183 0.93692 0.00009 -0.00376 -0.00124 -0.00500 0.93191 D184 -2.22361 0.00005 -0.00346 -0.00329 -0.00675 -2.23036 D185 2.19409 0.00020 -0.00542 0.00078 -0.00463 2.18946 D186 1.29950 0.00000 0.00144 -0.00310 -0.00165 1.29785 D187 -2.93356 -0.00002 0.00124 -0.00342 -0.00218 -2.93574 D188 -0.84413 0.00000 0.00153 -0.00305 -0.00151 -0.84565 D189 -3.04115 0.00003 -0.00088 -0.00066 -0.00154 -3.04270 D190 1.10615 -0.00004 -0.00034 -0.00053 -0.00087 1.10528 D191 -0.97851 0.00001 -0.00025 -0.00016 -0.00042 -0.97892 D192 1.13414 0.00004 -0.00073 -0.00043 -0.00117 1.13297 D193 -1.00175 -0.00003 -0.00020 -0.00030 -0.00050 -1.00224 D194 -3.08640 0.00002 -0.00011 0.00007 -0.00004 -3.08644 D195 -1.01535 0.00006 -0.00012 0.00053 0.00041 -1.01493 D196 3.13195 0.00000 0.00042 0.00067 0.00108 3.13304 D197 1.04730 0.00005 0.00051 0.00103 0.00154 1.04884 D198 0.98191 0.00002 0.00017 0.00104 0.00121 0.98313 D199 -1.10547 0.00002 0.00009 0.00089 0.00098 -1.10449 D200 3.13880 0.00007 0.00014 0.00106 0.00120 3.13999 D201 2.59988 -0.00001 0.00719 0.01037 0.01755 2.61743 D202 -0.59332 0.00002 0.00686 0.01061 0.01747 -0.57585 D203 -1.64337 0.00004 0.00786 0.01148 0.01934 -1.62404 D204 1.44661 0.00006 0.00753 0.01172 0.01926 1.46587 D205 0.43142 -0.00001 0.00753 0.01088 0.01841 0.44983 D206 -2.76178 0.00001 0.00720 0.01113 0.01833 -2.74345 D207 2.98874 -0.00001 0.00003 0.00108 0.00111 2.98985 D208 0.93276 0.00000 0.00014 0.00144 0.00158 0.93434 D209 -1.10456 -0.00001 0.00025 0.00156 0.00180 -1.10276 D210 0.96318 -0.00003 0.00026 0.00119 0.00146 0.96464 D211 -1.09280 -0.00002 0.00038 0.00155 0.00193 -1.09088 D212 -3.13013 -0.00002 0.00048 0.00167 0.00215 -3.12798 D213 -1.19409 0.00001 0.00016 0.00179 0.00195 -1.19214 D214 3.03312 0.00002 0.00028 0.00214 0.00242 3.03554 D215 0.99580 0.00002 0.00038 0.00226 0.00264 0.99843 D216 -0.94843 0.00000 -0.00020 -0.00134 -0.00154 -0.94997 D217 -3.04292 -0.00003 0.00000 -0.00141 -0.00141 -3.04433 D218 1.13016 -0.00003 -0.00006 -0.00186 -0.00192 1.12824 D219 -2.96672 -0.00002 -0.00007 -0.00051 -0.00057 -2.96729 D220 -0.86485 0.00001 -0.00002 0.00013 0.00010 -0.86475 D221 1.18078 0.00002 -0.00005 0.00038 0.00033 1.18111 D222 -1.03287 -0.00003 -0.00016 -0.00072 -0.00088 -1.03376 D223 0.99131 -0.00002 0.00012 -0.00073 -0.00061 0.99070 D224 3.10915 0.00003 0.00039 -0.00041 -0.00002 3.10913 D225 1.01957 -0.00002 -0.00040 -0.00083 -0.00123 1.01834 D226 3.04376 -0.00001 -0.00012 -0.00084 -0.00096 3.04280 D227 -1.12158 0.00004 0.00015 -0.00053 -0.00037 -1.12196 D228 3.06429 -0.00005 -0.00047 -0.00115 -0.00162 3.06267 D229 -1.19471 -0.00004 -0.00019 -0.00116 -0.00135 -1.19606 D230 0.92313 0.00001 0.00008 -0.00084 -0.00076 0.92237 D231 -0.79432 -0.00002 -0.00090 -0.00236 -0.00326 -0.79758 D232 1.36286 -0.00001 -0.00068 -0.00205 -0.00273 1.36012 D233 -2.85209 -0.00004 -0.00072 -0.00241 -0.00314 -2.85523 D234 -1.00220 0.00001 0.00015 -0.00003 0.00012 -1.00208 D235 1.04020 0.00003 0.00017 0.00009 0.00026 1.04046 D236 3.11444 0.00005 0.00026 0.00017 0.00043 3.11487 D237 -3.05174 -0.00003 0.00000 -0.00035 -0.00034 -3.05208 D238 -1.00934 -0.00001 0.00002 -0.00022 -0.00020 -1.00954 D239 1.06490 0.00001 0.00011 -0.00014 -0.00004 1.06487 D240 1.14958 0.00002 -0.00015 -0.00052 -0.00067 1.14892 D241 -3.09120 0.00004 -0.00013 -0.00039 -0.00052 -3.09173 D242 -1.01696 0.00006 -0.00004 -0.00031 -0.00036 -1.01732 D243 -1.53778 -0.00002 0.00082 -0.00192 -0.00111 -1.53889 D244 2.63040 -0.00006 0.00129 -0.00152 -0.00023 2.63017 D245 0.57627 0.00003 0.00106 -0.00150 -0.00044 0.57583 D246 3.08861 0.00003 0.00030 0.00099 0.00129 3.08990 D247 0.00066 0.00000 0.00061 0.00068 0.00129 0.00195 D248 1.06100 0.00001 -0.00035 0.00049 0.00014 1.06114 D249 -3.13544 0.00000 -0.00038 0.00041 0.00003 -3.13541 D250 -1.04641 0.00000 -0.00036 0.00041 0.00005 -1.04636 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.056172 0.001800 NO RMS Displacement 0.007352 0.001200 NO Predicted change in Energy=-1.296577D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:55:34 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359064 0.033750 2.124126 2 6 0 -4.441195 -0.473275 0.036687 3 6 0 -5.738771 0.028888 0.678218 4 6 0 -5.805033 -0.385722 2.153129 5 6 0 -4.488268 -0.139145 2.828210 6 1 0 -6.568040 -0.446649 0.131695 7 1 0 -6.580503 0.225560 2.634618 8 1 0 -4.468374 -0.110101 3.909658 9 1 0 -4.406205 -1.565180 0.041019 10 8 0 -3.278375 0.022837 0.762517 11 8 0 -4.391459 0.068813 -1.239987 12 8 0 -5.815880 1.437655 0.627366 13 1 0 -5.658973 1.692916 -0.297415 14 8 0 -6.082616 -1.781054 2.289599 15 1 0 -7.030295 -1.917562 2.125268 16 6 0 -2.034574 0.393503 2.724915 17 8 0 -1.650273 -0.083136 3.909628 18 8 0 -1.270664 1.154998 2.142447 19 6 0 -2.219098 -1.233572 4.575201 20 1 0 -2.912499 -0.899606 5.350145 21 1 0 -2.727440 -1.894243 3.871921 22 1 0 -1.374393 -1.744118 5.039173 23 6 0 -2.530681 0.158219 -2.801917 24 6 0 -1.314166 -1.297780 -1.225562 25 6 0 -2.204650 -2.482241 -1.722924 26 6 0 -3.540029 -2.060737 -2.393042 27 6 0 -3.829776 -0.555883 -2.406776 28 1 0 -2.197833 -0.234546 -3.772095 29 1 0 -2.456199 -3.044255 -0.810865 30 1 0 -3.397916 -2.310205 -3.454446 31 1 0 -4.567269 -0.363950 -3.189842 32 1 0 -1.534151 -1.157946 -0.165982 33 8 0 -1.512597 -0.018542 -1.829608 34 8 0 0.054357 -1.593959 -1.228631 35 8 0 -1.552191 -3.329094 -2.649426 36 1 0 -0.750759 -3.705238 -2.227938 37 8 0 -4.669837 -2.743084 -1.874328 38 1 0 -4.595660 -3.678205 -2.124156 39 6 0 -2.807261 1.641099 -3.041363 40 8 0 -2.085411 2.486442 -2.274345 41 8 0 -3.615147 2.000153 -3.863602 42 6 0 1.687210 -0.399477 -2.597746 43 6 0 2.621857 -1.060669 -0.454547 44 6 0 2.987691 -2.333563 -1.237872 45 6 0 1.844561 -2.804625 -2.190403 46 6 0 0.833162 -1.673253 -2.431563 47 1 0 2.536857 -0.658949 -3.250068 48 1 0 3.174980 -3.123922 -0.495153 49 1 0 2.325408 -3.044841 -3.147481 50 1 0 0.214640 -1.860993 -3.308645 51 1 0 1.835041 -1.274303 0.264134 52 8 0 2.167315 0.006566 -1.319338 53 8 0 3.768877 -0.562894 0.188394 54 8 0 4.132755 -2.105802 -2.044640 55 1 0 4.800041 -1.699905 -1.463703 56 8 0 1.120942 -3.927749 -1.692714 57 1 0 1.658406 -4.724935 -1.823104 58 6 0 0.960812 0.753067 -3.294740 59 8 0 1.251055 2.023720 -2.886364 60 8 0 0.143675 0.558554 -4.159054 61 6 0 2.636278 2.451918 -2.861519 62 1 0 2.971851 2.626538 -3.887799 63 1 0 2.645935 3.394663 -2.313060 64 1 0 3.273146 1.720740 -2.362019 65 6 0 5.055429 0.297851 1.989284 66 6 0 4.373398 2.555867 1.544657 67 6 0 2.963630 2.083657 1.164580 68 6 0 2.632625 0.802976 1.946162 69 6 0 3.682036 -0.265635 1.590756 70 1 0 5.056597 0.440739 3.080701 71 1 0 2.960375 1.848316 0.099981 72 1 0 2.732095 1.001823 3.021543 73 1 0 3.490373 -1.186243 2.153761 74 1 0 4.702149 3.375597 0.896347 75 8 0 5.329907 1.538800 1.340261 76 8 0 4.284262 2.980717 2.891140 77 1 0 5.108654 3.434839 3.129850 78 8 0 1.986144 3.104529 1.347856 79 1 0 2.153964 3.508207 2.217920 80 8 0 1.317290 0.335848 1.669159 81 1 0 0.671471 0.749394 2.272666 82 6 0 6.167170 -0.708978 1.681348 83 8 0 7.328088 -0.120196 1.392539 84 8 0 5.990159 -1.906293 1.758151 85 6 0 8.436689 -1.015363 1.157257 86 1 0 8.223825 -1.666486 0.306153 87 1 0 9.287725 -0.369136 0.946246 88 1 0 8.622911 -1.628604 2.041908 89 6 0 -2.316223 3.888893 -2.559691 90 1 0 -1.665857 4.438373 -1.878248 91 1 0 -2.058227 4.105511 -3.597700 92 1 0 -3.362746 4.142849 -2.381406 93 19 0 -0.183344 1.794406 -0.248016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0803041 0.0377598 0.0345895 Leave Link 202 at Thu Oct 23 13:55:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9445.7274465876 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 13:55:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:55:37 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:55:37 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000606 0.000866 -0.000535 Rot= 1.000000 0.000001 -0.000067 0.000037 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84336947855 Leave Link 401 at Thu Oct 23 13:55:58 2014, MaxMem= 1048576000 cpu: 162.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07275930631 DIIS: error= 5.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07275930631 IErMin= 1 ErrMin= 5.52D-04 ErrMax= 5.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=5.26D-03 OVMax= 5.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 E= -3496.07343863157 Delta-E= -0.000679325260 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07343863157 IErMin= 2 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 3.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-01 0.107D+01 Coeff: -0.651D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=5.45D-04 DE=-6.79D-04 OVMax= 7.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.23D-06 CP: 1.00D+00 1.07D+00 E= -3496.07344239504 Delta-E= -0.000003763475 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07344239504 IErMin= 3 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-06 BMatP= 7.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.587D+00 0.459D+00 Coeff: -0.461D-01 0.587D+00 0.459D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=3.23D-04 DE=-3.76D-06 OVMax= 4.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.08D+00 4.55D-01 E= -3496.07344826221 Delta-E= -0.000005867169 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07344826221 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 7.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.177D+00 0.281D+00 0.557D+00 Coeff: -0.153D-01 0.177D+00 0.281D+00 0.557D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.41D-04 DE=-5.87D-06 OVMax= 1.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.77D-07 CP: 1.00D+00 1.09D+00 5.36D-01 6.67D-01 E= -3496.07344905179 Delta-E= -0.000000789581 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07344905179 IErMin= 5 ErrMin= 8.21D-06 ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.653D-01 0.144D+00 0.352D+00 0.445D+00 Coeff: -0.599D-02 0.653D-01 0.144D+00 0.352D+00 0.445D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=4.90D-05 DE=-7.90D-07 OVMax= 5.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 1.09D+00 5.52D-01 7.27D-01 6.04D-01 E= -3496.07344915948 Delta-E= -0.000000107684 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07344915948 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03-0.227D-02 0.219D-01 0.772D-01 0.215D+00 0.688D+00 Coeff: -0.140D-03-0.227D-02 0.219D-01 0.772D-01 0.215D+00 0.688D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.24D-05 DE=-1.08D-07 OVMax= 1.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.30D-08 CP: 1.00D+00 1.09D+00 5.57D-01 7.40D-01 6.59D-01 CP: 7.25D-01 E= -3496.07344916536 Delta-E= -0.000000005883 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07344916536 IErMin= 7 ErrMin= 6.77D-07 ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 7.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.812D-02-0.112D-02 0.111D-01 0.823D-01 0.399D+00 Coeff-Com: 0.517D+00 Coeff: 0.498D-03-0.812D-02-0.112D-02 0.111D-01 0.823D-01 0.399D+00 Coeff: 0.517D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=7.47D-06 DE=-5.88D-09 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.09D+00 5.57D-01 7.41D-01 6.71D-01 CP: 7.95D-01 5.71D-01 E= -3496.07344916628 Delta-E= -0.000000000924 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07344916628 IErMin= 8 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.479D-02-0.312D-02-0.192D-02 0.262D-01 0.166D+00 Coeff-Com: 0.323D+00 0.494D+00 Coeff: 0.324D-03-0.479D-02-0.312D-02-0.192D-02 0.262D-01 0.166D+00 Coeff: 0.323D+00 0.494D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=3.31D-06 DE=-9.24D-10 OVMax= 7.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.09D+00 5.57D-01 7.42D-01 6.74D-01 CP: 8.04D-01 6.55D-01 5.96D-01 E= -3496.07344916680 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07344916680 IErMin= 9 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-04-0.118D-02-0.137D-02-0.273D-02 0.774D-03 0.248D-01 Coeff-Com: 0.941D-01 0.282D+00 0.603D+00 Coeff: 0.886D-04-0.118D-02-0.137D-02-0.273D-02 0.774D-03 0.248D-01 Coeff: 0.941D-01 0.282D+00 0.603D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=9.30D-07 DE=-5.17D-10 OVMax= 1.97D-06 SCF Done: E(RB3LYP) = -3496.07344917 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0075 KE= 3.470016239304D+03 PE=-2.706337119965D+04 EE= 1.065155406459D+04 Leave Link 502 at Thu Oct 23 14:00:32 2014, MaxMem= 1048576000 cpu: 2185.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:00:33 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:00:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:02:09 2014, MaxMem= 1048576000 cpu: 772.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.11795411D-01 6.39818600D-02 1.61331230D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058024 0.000005542 0.000312606 2 6 0.000158275 -0.000222159 0.000090204 3 6 -0.000015952 -0.000077682 0.000047069 4 6 -0.000006289 0.000133694 -0.000065773 5 6 -0.000021485 -0.000008268 -0.000066816 6 1 -0.000013663 0.000022542 0.000035477 7 1 0.000001446 -0.000008762 0.000003295 8 1 0.000033028 -0.000004097 0.000044059 9 1 0.000006462 0.000025736 -0.000065063 10 8 -0.000008234 -0.000064488 -0.000123822 11 8 -0.000318891 0.000326280 -0.000243023 12 8 -0.000058511 0.000059801 -0.000076825 13 1 0.000046290 0.000014102 0.000066962 14 8 0.000040522 -0.000085438 0.000079275 15 1 -0.000001611 0.000012646 -0.000036927 16 6 -0.000041221 -0.000026056 -0.000102520 17 8 -0.000249742 -0.000004596 0.000098826 18 8 0.000041307 0.000003468 0.000067350 19 6 0.000178281 0.000043264 -0.000171975 20 1 -0.000013020 0.000024061 0.000033196 21 1 -0.000050358 0.000018573 0.000033683 22 1 -0.000004401 -0.000033427 0.000004102 23 6 0.000035128 -0.000097650 0.000066750 24 6 0.000456155 -0.000344546 0.000148581 25 6 -0.000134302 0.000269953 0.000204408 26 6 0.000015847 -0.000117070 -0.000066959 27 6 0.000093014 -0.000120802 0.000175986 28 1 0.000029297 0.000010878 -0.000025468 29 1 0.000017598 -0.000011078 -0.000031618 30 1 -0.000006150 0.000030690 -0.000006536 31 1 0.000016626 -0.000026501 -0.000025579 32 1 -0.000016477 0.000014661 0.000019594 33 8 -0.000042720 0.000132674 -0.000130955 34 8 -0.000384731 0.000201007 0.000033965 35 8 0.000121551 -0.000135660 -0.000138988 36 1 -0.000033911 0.000045605 0.000002158 37 8 -0.000062929 0.000097850 0.000015705 38 1 0.000047715 -0.000030809 0.000011134 39 6 0.000056721 0.000070254 0.000145301 40 8 -0.000037089 0.000066605 -0.000135689 41 8 -0.000001904 0.000068631 -0.000025271 42 6 0.000067695 0.000077060 0.000235151 43 6 0.000038962 0.000106510 -0.000011799 44 6 -0.000050653 -0.000014200 0.000027306 45 6 -0.000001195 0.000170754 -0.000095756 46 6 0.000162616 -0.000156701 -0.000166847 47 1 0.000008892 -0.000040558 -0.000020189 48 1 -0.000016959 0.000005391 -0.000003531 49 1 0.000044108 -0.000028129 0.000044362 50 1 -0.000016546 -0.000009033 0.000030913 51 1 -0.000013684 0.000003730 0.000010817 52 8 -0.000182890 -0.000111411 -0.000074090 53 8 0.000105514 -0.000123282 -0.000115437 54 8 -0.000002500 0.000043414 -0.000010297 55 1 0.000017021 -0.000026521 0.000013336 56 8 -0.000006115 -0.000127036 0.000195609 57 1 -0.000028738 0.000010532 -0.000112059 58 6 -0.000053532 -0.000070852 -0.000362870 59 8 -0.000050589 0.000080958 0.000270905 60 8 0.000065442 0.000002144 0.000048638 61 6 0.000056296 -0.000041986 -0.000150312 62 1 -0.000001773 -0.000003181 -0.000009906 63 1 0.000011895 -0.000022701 0.000005206 64 1 0.000000800 0.000040624 0.000027616 65 6 -0.000011461 0.000088301 -0.000062095 66 6 -0.000013628 0.000010809 -0.000031958 67 6 0.000005306 -0.000012565 -0.000026916 68 6 0.000187213 0.000002893 0.000035772 69 6 -0.000116312 0.000069350 0.000195966 70 1 0.000009637 0.000016824 0.000025690 71 1 -0.000012545 0.000001117 -0.000012332 72 1 -0.000006779 -0.000023571 -0.000004894 73 1 0.000016072 -0.000004582 -0.000036201 74 1 0.000011707 -0.000004014 0.000014305 75 8 0.000010435 -0.000065221 -0.000003510 76 8 0.000004455 0.000024039 0.000017226 77 1 0.000000968 0.000009461 -0.000002962 78 8 -0.000027751 0.000043269 -0.000005301 79 1 -0.000011567 -0.000005890 0.000015253 80 8 -0.000072769 -0.000094307 0.000005720 81 1 0.000042404 0.000044111 -0.000070672 82 6 -0.000022939 -0.000054413 0.000022014 83 8 0.000012606 0.000002612 0.000008849 84 8 0.000022633 0.000000898 -0.000049684 85 6 -0.000041088 0.000040376 0.000019063 86 1 0.000008931 0.000005713 -0.000005971 87 1 0.000002928 -0.000002074 0.000000492 88 1 0.000003398 -0.000003372 0.000002913 89 6 -0.000013824 -0.000197769 0.000059851 90 1 0.000008502 0.000008463 -0.000012371 91 1 0.000003806 0.000028658 -0.000021431 92 1 -0.000018355 0.000001120 -0.000030257 93 19 -0.000065744 0.000024812 -0.000023199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456155 RMS 0.000094331 Leave Link 716 at Thu Oct 23 14:02:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472322 RMS 0.000069530 Search for a local minimum. Step number 77 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69530D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 DE= -1.36D-05 DEPred=-1.30D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 3.1423D+00 2.3020D-01 Trust test= 1.05D+00 RLast= 7.67D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 1 ITU= 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 0 ITU= 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00077 0.00194 0.00294 0.00302 0.00350 Eigenvalues --- 0.00374 0.00395 0.00434 0.00508 0.00530 Eigenvalues --- 0.00590 0.00631 0.00728 0.00963 0.01074 Eigenvalues --- 0.01120 0.01164 0.01300 0.01347 0.01475 Eigenvalues --- 0.01502 0.01528 0.01539 0.01543 0.01565 Eigenvalues --- 0.01613 0.01659 0.01710 0.01726 0.01813 Eigenvalues --- 0.01957 0.02040 0.02091 0.02163 0.02234 Eigenvalues --- 0.02446 0.02546 0.02786 0.02810 0.03002 Eigenvalues --- 0.03190 0.03447 0.03561 0.03612 0.03769 Eigenvalues --- 0.03816 0.04011 0.04077 0.04228 0.04351 Eigenvalues --- 0.04427 0.04488 0.04540 0.04570 0.04751 Eigenvalues --- 0.04826 0.04909 0.04936 0.05023 0.05085 Eigenvalues --- 0.05136 0.05286 0.05351 0.05389 0.05461 Eigenvalues --- 0.05572 0.05700 0.05746 0.05812 0.05983 Eigenvalues --- 0.06070 0.06110 0.06211 0.06322 0.06389 Eigenvalues --- 0.06530 0.06550 0.06582 0.06681 0.06786 Eigenvalues --- 0.06866 0.07079 0.07203 0.07376 0.07440 Eigenvalues --- 0.07539 0.07672 0.07724 0.07797 0.07944 Eigenvalues --- 0.08210 0.08358 0.08467 0.09017 0.09125 Eigenvalues --- 0.09578 0.09835 0.10026 0.10220 0.10301 Eigenvalues --- 0.10341 0.10371 0.10394 0.10555 0.10779 Eigenvalues --- 0.10784 0.10833 0.10940 0.11657 0.11971 Eigenvalues --- 0.12423 0.13302 0.13637 0.14672 0.15023 Eigenvalues --- 0.15138 0.15272 0.15645 0.15679 0.15859 Eigenvalues --- 0.15906 0.15944 0.15969 0.15991 0.15999 Eigenvalues --- 0.16007 0.16013 0.16020 0.16026 0.16027 Eigenvalues --- 0.16067 0.16091 0.16119 0.16146 0.16223 Eigenvalues --- 0.16331 0.16590 0.16650 0.16703 0.16928 Eigenvalues --- 0.17444 0.17708 0.18156 0.18675 0.18995 Eigenvalues --- 0.19089 0.19618 0.19856 0.19964 0.20123 Eigenvalues --- 0.20683 0.21257 0.21713 0.21970 0.22814 Eigenvalues --- 0.23247 0.23440 0.23702 0.23902 0.24361 Eigenvalues --- 0.24612 0.24806 0.24923 0.24968 0.25016 Eigenvalues --- 0.25096 0.25426 0.25574 0.25828 0.26005 Eigenvalues --- 0.26321 0.26433 0.26573 0.26630 0.26851 Eigenvalues --- 0.26882 0.27115 0.27701 0.28365 0.28619 Eigenvalues --- 0.28704 0.29386 0.29703 0.29916 0.30993 Eigenvalues --- 0.31159 0.31301 0.31406 0.31473 0.31511 Eigenvalues --- 0.31550 0.31614 0.31659 0.31714 0.31733 Eigenvalues --- 0.31788 0.31826 0.31949 0.31953 0.31999 Eigenvalues --- 0.32072 0.32091 0.32140 0.32670 0.33044 Eigenvalues --- 0.33351 0.33498 0.33584 0.33954 0.34063 Eigenvalues --- 0.34122 0.34173 0.34199 0.34222 0.34239 Eigenvalues --- 0.34373 0.34387 0.34461 0.35161 0.36793 Eigenvalues --- 0.37807 0.38629 0.39191 0.39640 0.39891 Eigenvalues --- 0.40617 0.41146 0.41312 0.41668 0.42684 Eigenvalues --- 0.42906 0.43223 0.43333 0.43527 0.43855 Eigenvalues --- 0.44088 0.44301 0.44494 0.44624 0.45084 Eigenvalues --- 0.45461 0.45719 0.45807 0.45990 0.46239 Eigenvalues --- 0.46750 0.47719 0.50094 0.51461 0.52185 Eigenvalues --- 0.52910 0.53935 0.55613 0.56457 0.56902 Eigenvalues --- 0.57524 0.57649 0.57746 0.57865 0.58015 Eigenvalues --- 0.58221 0.58456 0.62748 0.64215 0.74269 Eigenvalues --- 0.94295 0.97426 0.98092 1.00293 1.01831 Eigenvalues --- 1.73713 2.52980 4.75682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-3.08609506D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.41D-05 SmlDif= 1.00D-05 RMS Error= 0.1487785443D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.40615 -0.31278 -0.22302 0.07492 0.05472 Iteration 1 RMS(Cart)= 0.00727818 RMS(Int)= 0.00004491 Iteration 2 RMS(Cart)= 0.00006672 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000117 ITry= 1 IFail=0 DXMaxC= 6.28D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53585 -0.00008 0.00002 -0.00004 -0.00002 2.53583 R2 2.57766 0.00028 -0.00008 0.00016 0.00007 2.57774 R3 2.83121 -0.00014 0.00007 -0.00021 -0.00014 2.83107 R4 2.89531 0.00009 0.00025 0.00010 0.00035 2.89566 R5 2.06448 -0.00003 0.00000 -0.00006 -0.00007 2.06441 R6 2.75479 0.00008 0.00050 -0.00006 0.00044 2.75524 R7 2.62273 0.00026 -0.00011 0.00016 0.00005 2.62277 R8 2.89791 -0.00005 -0.00012 -0.00014 -0.00026 2.89766 R9 2.08085 -0.00002 0.00004 -0.00006 -0.00002 2.08083 R10 2.66790 0.00008 -0.00016 0.00019 0.00003 2.66793 R11 2.83484 -0.00010 -0.00003 -0.00014 -0.00018 2.83467 R12 2.07599 -0.00001 -0.00002 -0.00003 -0.00005 2.07594 R13 2.70081 0.00007 0.00017 0.00018 0.00035 2.70116 R14 2.04472 0.00004 0.00001 0.00003 0.00005 2.04477 R15 2.71696 0.00011 -0.00049 0.00001 -0.00048 2.71647 R16 1.83702 -0.00005 0.00008 -0.00002 0.00006 1.83708 R17 1.83579 0.00001 0.00002 0.00003 0.00005 1.83584 R18 2.52009 -0.00006 0.00006 0.00009 0.00015 2.52024 R19 2.31652 -0.00001 -0.00008 -0.00005 -0.00013 2.31638 R20 2.73198 -0.00012 -0.00010 -0.00018 -0.00028 2.73170 R21 2.06394 0.00004 0.00002 0.00005 0.00008 2.06401 R22 2.06101 -0.00001 0.00003 -0.00001 0.00002 2.06103 R23 2.06097 0.00002 0.00000 0.00003 0.00003 2.06101 R24 2.89919 0.00010 -0.00013 -0.00005 -0.00018 2.89902 R25 2.07552 0.00003 0.00002 0.00002 0.00003 2.07555 R26 2.68123 -0.00009 0.00004 -0.00009 -0.00005 2.68118 R27 2.88625 0.00006 0.00000 0.00001 0.00001 2.88626 R28 2.95383 -0.00005 0.00050 0.00021 0.00071 2.95454 R29 2.06202 0.00002 -0.00001 -0.00002 -0.00003 2.06198 R30 2.69953 0.00011 -0.00033 0.00015 -0.00018 2.69935 R31 2.64601 -0.00030 0.00035 -0.00039 -0.00004 2.64597 R32 2.93362 0.00006 -0.00018 -0.00010 -0.00029 2.93333 R33 2.07955 -0.00003 0.00004 -0.00008 -0.00004 2.07951 R34 2.67332 0.00018 -0.00019 0.00027 0.00009 2.67341 R35 2.89611 -0.00002 0.00004 -0.00009 -0.00004 2.89607 R36 2.07785 0.00000 -0.00002 -0.00004 -0.00005 2.07779 R37 2.67990 -0.00001 0.00006 -0.00003 0.00003 2.67993 R38 2.06485 0.00000 0.00004 -0.00006 -0.00002 2.06483 R39 2.71218 0.00022 -0.00036 0.00002 -0.00034 2.71184 R40 1.85292 -0.00005 -0.00007 -0.00004 -0.00011 1.85282 R41 1.83446 0.00003 -0.00002 0.00006 0.00004 1.83451 R42 2.55217 -0.00015 0.00007 0.00001 0.00008 2.55226 R43 2.28155 0.00004 -0.00006 0.00001 -0.00005 2.28150 R44 2.73949 -0.00014 -0.00024 -0.00012 -0.00036 2.73913 R45 2.91503 -0.00002 0.00030 0.00003 0.00033 2.91536 R46 2.08278 0.00003 0.00000 0.00005 0.00005 2.08282 R47 2.69225 -0.00011 -0.00012 -0.00029 -0.00041 2.69184 R48 2.89184 0.00012 -0.00007 0.00007 -0.00001 2.89184 R49 2.90778 -0.00005 -0.00001 -0.00004 -0.00005 2.90773 R50 2.05383 0.00002 0.00002 -0.00001 0.00000 2.05384 R51 2.73421 0.00001 0.00011 -0.00008 0.00003 2.73424 R52 2.65694 0.00004 -0.00019 -0.00010 -0.00029 2.65664 R53 2.94940 -0.00004 -0.00001 -0.00003 -0.00004 2.94936 R54 2.07988 -0.00001 -0.00001 -0.00006 -0.00007 2.07980 R55 2.68176 0.00001 -0.00010 -0.00005 -0.00015 2.68161 R56 2.90372 -0.00004 0.00011 -0.00014 -0.00003 2.90369 R57 2.07433 -0.00001 -0.00005 -0.00005 -0.00010 2.07423 R58 2.69425 0.00013 0.00016 0.00018 0.00034 2.69459 R59 2.05892 -0.00001 0.00004 -0.00002 0.00002 2.05895 R60 2.71393 0.00007 -0.00045 -0.00015 -0.00060 2.71333 R61 1.83946 0.00001 0.00000 0.00004 0.00004 1.83950 R62 1.83350 -0.00001 -0.00002 -0.00001 -0.00003 1.83346 R63 2.58110 0.00011 0.00001 0.00005 0.00006 2.58116 R64 2.27756 -0.00008 -0.00001 -0.00003 -0.00004 2.27752 R65 6.45723 0.00001 0.00221 0.00328 0.00549 6.46271 R66 2.74031 0.00006 0.00010 0.00013 0.00023 2.74054 R67 2.06694 0.00001 0.00003 -0.00001 0.00002 2.06696 R68 2.06116 -0.00001 -0.00002 -0.00002 -0.00004 2.06112 R69 2.06121 -0.00001 -0.00001 -0.00003 -0.00004 2.06116 R70 2.90462 0.00000 0.00010 -0.00015 -0.00005 2.90457 R71 2.08008 0.00003 -0.00002 0.00005 0.00004 2.08012 R72 2.69677 -0.00003 0.00021 0.00007 0.00028 2.69704 R73 2.89350 0.00001 0.00006 0.00013 0.00019 2.89369 R74 2.89991 0.00001 -0.00006 -0.00001 -0.00007 2.89984 R75 2.07039 -0.00001 0.00000 -0.00005 -0.00005 2.07034 R76 2.66653 0.00002 0.00019 0.00018 0.00037 2.66690 R77 2.67345 0.00003 -0.00021 -0.00010 -0.00031 2.67314 R78 2.90341 0.00002 -0.00004 0.00010 0.00006 2.90347 R79 2.06038 0.00001 0.00001 0.00005 0.00006 2.06044 R80 2.69327 0.00005 -0.00003 0.00007 0.00004 2.69331 R81 2.90889 -0.00012 0.00012 -0.00001 0.00011 2.90900 R82 2.07516 -0.00001 0.00000 -0.00006 -0.00006 2.07509 R83 2.68916 0.00006 0.00017 0.00008 0.00025 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D197 1.04884 0.00001 0.00074 0.00081 0.00155 1.05039 D198 0.98313 -0.00001 0.00067 0.00024 0.00091 0.98404 D199 -1.10449 0.00000 0.00058 0.00005 0.00062 -1.10387 D200 3.13999 0.00001 0.00065 0.00022 0.00087 3.14087 D201 2.61743 0.00003 0.00709 0.01397 0.02106 2.63849 D202 -0.57585 0.00003 0.00711 0.01359 0.02070 -0.55515 D203 -1.62404 0.00003 0.00782 0.01475 0.02257 -1.60146 D204 1.46587 0.00003 0.00784 0.01437 0.02222 1.48808 D205 0.44983 0.00001 0.00746 0.01435 0.02180 0.47163 D206 -2.74345 0.00002 0.00748 0.01397 0.02145 -2.72200 D207 2.98985 -0.00001 0.00044 -0.00063 -0.00019 2.98966 D208 0.93434 0.00000 0.00065 -0.00067 -0.00001 0.93433 D209 -1.10276 -0.00001 0.00070 -0.00065 0.00005 -1.10271 D210 0.96464 -0.00001 0.00058 -0.00042 0.00016 0.96480 D211 -1.09088 -0.00001 0.00079 -0.00045 0.00034 -1.09054 D212 -3.12798 -0.00001 0.00084 -0.00043 0.00040 -3.12758 D213 -1.19214 -0.00001 0.00080 -0.00073 0.00007 -1.19207 D214 3.03554 -0.00001 0.00101 -0.00076 0.00025 3.03578 D215 0.99843 -0.00001 0.00106 -0.00075 0.00031 0.99875 D216 -0.94997 0.00000 -0.00077 -0.00004 -0.00081 -0.95077 D217 -3.04433 -0.00001 -0.00073 0.00008 -0.00065 -3.04498 D218 1.12824 0.00001 -0.00092 0.00030 -0.00063 1.12761 D219 -2.96729 -0.00001 -0.00029 0.00018 -0.00011 -2.96740 D220 -0.86475 0.00001 0.00003 0.00019 0.00022 -0.86453 D221 1.18111 0.00001 0.00011 -0.00001 0.00010 1.18121 D222 -1.03376 -0.00002 -0.00028 0.00052 0.00024 -1.03352 D223 0.99070 0.00001 -0.00019 0.00101 0.00082 0.99153 D224 3.10913 0.00002 -0.00008 0.00093 0.00085 3.10998 D225 1.01834 -0.00002 -0.00037 0.00053 0.00016 1.01850 D226 3.04280 0.00000 -0.00027 0.00102 0.00075 3.04355 D227 -1.12196 0.00002 -0.00016 0.00094 0.00078 -1.12118 D228 3.06267 -0.00002 -0.00056 0.00051 -0.00005 3.06262 D229 -1.19606 0.00000 -0.00046 0.00100 0.00054 -1.19552 D230 0.92237 0.00002 -0.00035 0.00092 0.00057 0.92294 D231 -0.79758 0.00000 -0.00161 -0.00137 -0.00297 -0.80056 D232 1.36012 -0.00002 -0.00142 -0.00126 -0.00268 1.35744 D233 -2.85523 -0.00002 -0.00164 -0.00130 -0.00294 -2.85817 D234 -1.00208 0.00000 -0.00005 -0.00032 -0.00037 -1.00244 D235 1.04046 0.00000 0.00002 -0.00035 -0.00033 1.04013 D236 3.11487 0.00002 0.00002 -0.00011 -0.00008 3.11479 D237 -3.05208 -0.00002 -0.00026 -0.00079 -0.00106 -3.05314 D238 -1.00954 -0.00002 -0.00020 -0.00082 -0.00102 -1.01056 D239 1.06487 0.00000 -0.00020 -0.00058 -0.00078 1.06409 D240 1.14892 -0.00003 -0.00035 -0.00073 -0.00109 1.14783 D241 -3.09173 -0.00003 -0.00029 -0.00076 -0.00105 -3.09278 D242 -1.01732 0.00000 -0.00028 -0.00052 -0.00080 -1.01812 D243 -1.53889 0.00004 -0.00042 0.00204 0.00161 -1.53727 D244 2.63017 0.00004 -0.00022 0.00214 0.00192 2.63209 D245 0.57583 0.00004 -0.00025 0.00207 0.00182 0.57765 D246 3.08990 0.00000 0.00057 0.00021 0.00077 3.09067 D247 0.00195 0.00000 0.00051 0.00056 0.00106 0.00301 D248 1.06114 0.00001 0.00017 0.00058 0.00075 1.06188 D249 -3.13541 0.00001 0.00012 0.00048 0.00059 -3.13482 D250 -1.04636 0.00001 0.00013 0.00049 0.00062 -1.04574 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.062847 0.001800 NO RMS Displacement 0.007256 0.001200 NO Predicted change in Energy=-5.715874D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:02:10 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361547 0.031424 2.122140 2 6 0 -4.445583 -0.472919 0.035235 3 6 0 -5.742149 0.031144 0.677756 4 6 0 -5.808316 -0.383499 2.152519 5 6 0 -4.490755 -0.139346 2.826720 6 1 0 -6.572333 -0.443025 0.131455 7 1 0 -6.582643 0.228734 2.634579 8 1 0 -4.469958 -0.111045 3.908196 9 1 0 -4.411672 -1.564824 0.039051 10 8 0 -3.281312 0.021364 0.760458 11 8 0 -4.396919 0.069382 -1.241417 12 8 0 -5.817035 1.440056 0.627169 13 1 0 -5.659878 1.695561 -0.297534 14 8 0 -6.087763 -1.778632 2.289146 15 1 0 -7.035371 -1.913870 2.123209 16 6 0 -2.036383 0.387198 2.723628 17 8 0 -1.654682 -0.091319 3.908514 18 8 0 -1.269799 1.146669 2.142177 19 6 0 -2.225257 -1.242699 4.570630 20 1 0 -2.918989 -0.910257 5.345990 21 1 0 -2.734023 -1.901020 3.865442 22 1 0 -1.381572 -1.755485 5.034028 23 6 0 -2.530372 0.160298 -2.798515 24 6 0 -1.315142 -1.297011 -1.222160 25 6 0 -2.208190 -2.480612 -1.718148 26 6 0 -3.541153 -2.058592 -2.392385 27 6 0 -3.830357 -0.553660 -2.406416 28 1 0 -2.196683 -0.231792 -3.768697 29 1 0 -2.462855 -3.039644 -0.805145 30 1 0 -3.396114 -2.308123 -3.453349 31 1 0 -4.565158 -0.361293 -3.191887 32 1 0 -1.532898 -1.156690 -0.162202 33 8 0 -1.513082 -0.017521 -1.825604 34 8 0 0.052778 -1.595828 -1.227426 35 8 0 -1.555565 -3.331191 -2.641182 36 1 0 -0.753816 -3.705262 -2.218587 37 8 0 -4.672831 -2.740131 -1.876651 38 1 0 -4.598205 -3.675384 -2.125941 39 6 0 -2.805967 1.643417 -3.037656 40 8 0 -2.082011 2.488206 -2.271937 41 8 0 -3.614500 2.003241 -3.858885 42 6 0 1.684909 -0.402550 -2.598261 43 6 0 2.620616 -1.060485 -0.454516 44 6 0 2.985550 -2.334957 -1.235640 45 6 0 1.842743 -2.806999 -2.188039 46 6 0 0.830883 -1.676346 -2.430515 47 1 0 2.534941 -0.662900 -3.249773 48 1 0 3.171271 -3.124164 -0.491364 49 1 0 2.324067 -3.048024 -3.144614 50 1 0 0.212182 -1.865577 -3.307166 51 1 0 1.835107 -1.273034 0.265919 52 8 0 2.163790 0.005112 -1.320151 53 8 0 3.768479 -0.560821 0.185106 54 8 0 4.131596 -2.109917 -2.041638 55 1 0 4.801008 -1.709823 -1.459090 56 8 0 1.119777 -3.930329 -1.689352 57 1 0 1.655273 -4.727937 -1.825011 58 6 0 0.959039 0.749643 -3.296376 59 8 0 1.251093 2.020465 -2.889719 60 8 0 0.140514 0.555139 -4.159350 61 6 0 2.637183 2.446392 -2.867019 62 1 0 2.972823 2.616423 -3.894058 63 1 0 2.648409 3.391311 -2.322384 64 1 0 3.272927 1.716202 -2.364701 65 6 0 5.059100 0.299275 1.983331 66 6 0 4.374591 2.557396 1.542172 67 6 0 2.964267 2.084566 1.165083 68 6 0 2.635899 0.802856 1.946157 69 6 0 3.685202 -0.264906 1.587642 70 1 0 5.063055 0.441941 3.074790 71 1 0 2.958664 1.850083 0.100272 72 1 0 2.736858 1.000485 3.021590 73 1 0 3.495101 -1.185993 2.150462 74 1 0 4.701360 3.377844 0.893811 75 8 0 5.331096 1.540808 1.334060 76 8 0 4.288873 2.980837 2.889149 77 1 0 5.113664 3.435181 3.126114 78 8 0 1.986417 3.104572 1.351381 79 1 0 2.154054 3.506061 2.222481 80 8 0 1.320372 0.335099 1.670455 81 1 0 0.675134 0.748769 2.274340 82 6 0 6.172190 -0.704822 1.670876 83 8 0 7.336742 -0.111860 1.405696 84 8 0 5.994067 -1.903205 1.724894 85 6 0 8.447379 -1.003239 1.166473 86 1 0 8.244016 -1.638100 0.300867 87 1 0 9.301224 -0.353948 0.977322 88 1 0 8.623197 -1.633127 2.041525 89 6 0 -2.311838 3.890713 -2.556841 90 1 0 -1.659834 4.439707 -1.876516 91 1 0 -2.055348 4.107264 -3.595264 92 1 0 -3.357804 4.145843 -2.376904 93 19 0 -0.181924 1.794999 -0.246576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0803672 0.0377246 0.0345721 Leave Link 202 at Thu Oct 23 14:02:10 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9445.2514636154 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:02:10 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:02:13 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:02:13 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000287 -0.000175 -0.000394 Rot= 1.000000 -0.000029 -0.000103 -0.000007 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84330730747 Leave Link 401 at Thu Oct 23 14:02:33 2014, MaxMem= 1048576000 cpu: 161.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07284082813 DIIS: error= 6.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07284082813 IErMin= 1 ErrMin= 6.42D-04 ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=5.67D-03 OVMax= 6.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.47D-05 CP: 1.00D+00 E= -3496.07344914071 Delta-E= -0.000608312579 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07344914071 IErMin= 2 ErrMin= 8.26D-05 ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 3.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-01 0.107D+01 Coeff: -0.739D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=5.95D-04 DE=-6.08D-04 OVMax= 8.32D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.08D+00 E= -3496.07345548171 Delta-E= -0.000006341003 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07345548171 IErMin= 3 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-01 0.479D+00 0.560D+00 Coeff: -0.384D-01 0.479D+00 0.560D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=3.03D-04 DE=-6.34D-06 OVMax= 3.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.09D+00 5.16D-01 E= -3496.07345677408 Delta-E= -0.000001292368 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07345677408 IErMin= 4 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.151D+00 0.390D+00 0.472D+00 Coeff: -0.132D-01 0.151D+00 0.390D+00 0.472D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.69D-04 DE=-1.29D-06 OVMax= 1.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.22D-07 CP: 1.00D+00 1.09D+00 6.76D-01 5.96D-01 E= -3496.07345765103 Delta-E= -0.000000876948 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07345765103 IErMin= 5 ErrMin= 5.38D-06 ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.513D-01 0.187D+00 0.270D+00 0.497D+00 Coeff: -0.482D-02 0.513D-01 0.187D+00 0.270D+00 0.497D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=3.77D-05 DE=-8.77D-07 OVMax= 4.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.09D+00 6.94D-01 6.32D-01 6.18D-01 E= -3496.07345768983 Delta-E= -0.000000038799 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07345768983 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-09 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-03-0.118D-01 0.105D-01 0.398D-01 0.286D+00 0.675D+00 Coeff: 0.647D-03-0.118D-01 0.105D-01 0.398D-01 0.286D+00 0.675D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.99D-08 MaxDP=8.73D-06 DE=-3.88D-08 OVMax= 1.84D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 1.00D+00 1.09D+00 6.98D-01 6.45D-01 7.23D-01 CP: 7.16D-01 E= -3496.07345769607 Delta-E= -0.000000006241 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07345769607 IErMin= 7 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 7.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.914D-02-0.474D-02 0.621D-02 0.122D+00 0.350D+00 Coeff-Com: 0.535D+00 Coeff: 0.602D-03-0.914D-02-0.474D-02 0.621D-02 0.122D+00 0.350D+00 Coeff: 0.535D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.01D-06 DE=-6.24D-09 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.09D+00 6.98D-01 6.47D-01 7.32D-01 CP: 7.59D-01 6.73D-01 E= -3496.07345769613 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 9.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07345769613 IErMin= 8 ErrMin= 9.62D-08 ErrMax= 9.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 4.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.242D-02-0.312D-02-0.199D-02 0.183D-01 0.702D-01 Coeff-Com: 0.241D+00 0.678D+00 Coeff: 0.176D-03-0.242D-02-0.312D-02-0.199D-02 0.183D-01 0.702D-01 Coeff: 0.241D+00 0.678D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=1.03D-06 DE=-5.82D-11 OVMax= 1.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.81D-09 CP: 1.00D+00 1.09D+00 6.98D-01 6.48D-01 7.35D-01 CP: 7.67D-01 7.32D-01 8.29D-01 E= -3496.07345769655 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07345769655 IErMin= 9 ErrMin= 8.13D-08 ErrMax= 8.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04-0.300D-03-0.134D-02-0.211D-02-0.439D-02-0.152D-02 Coeff-Com: 0.851D-01 0.446D+00 0.479D+00 Coeff: 0.314D-04-0.300D-03-0.134D-02-0.211D-02-0.439D-02-0.152D-02 Coeff: 0.851D-01 0.446D+00 0.479D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=6.16D-07 DE=-4.24D-10 OVMax= 8.21D-07 SCF Done: E(RB3LYP) = -3496.07345770 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0075 KE= 3.470017364691D+03 PE=-2.706243700098D+04 EE= 1.065109471498D+04 Leave Link 502 at Thu Oct 23 14:07:04 2014, MaxMem= 1048576000 cpu: 2153.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:07:04 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:07:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:08:41 2014, MaxMem= 1048576000 cpu: 772.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.23946754D-01 6.85586542D-02 1.62345914D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062422 0.000025503 0.000308337 2 6 0.000166547 -0.000066852 0.000123407 3 6 0.000055240 -0.000094751 -0.000061237 4 6 0.000007177 0.000025788 -0.000032160 5 6 -0.000030267 -0.000009210 -0.000045856 6 1 -0.000027956 0.000030853 0.000032229 7 1 -0.000005204 0.000002746 0.000008051 8 1 0.000019515 -0.000000130 0.000020169 9 1 -0.000032337 0.000025928 -0.000038563 10 8 -0.000119086 -0.000063852 -0.000071721 11 8 -0.000216653 0.000334295 -0.000120204 12 8 -0.000058713 0.000071997 -0.000071547 13 1 0.000034868 -0.000034883 0.000088961 14 8 0.000022236 0.000015743 0.000030459 15 1 0.000005671 -0.000001787 -0.000018260 16 6 -0.000007920 -0.000126939 -0.000096344 17 8 -0.000218142 0.000066155 0.000049119 18 8 0.000029812 0.000128738 0.000030486 19 6 0.000130547 -0.000032311 -0.000073954 20 1 0.000015070 0.000046441 0.000017788 21 1 -0.000024099 0.000021026 0.000025673 22 1 0.000001262 -0.000034368 -0.000008621 23 6 0.000032455 -0.000083440 0.000036064 24 6 0.000406566 -0.000437179 0.000121191 25 6 -0.000042375 0.000272583 0.000161638 26 6 0.000001799 -0.000020912 -0.000006214 27 6 0.000042254 -0.000195189 0.000013113 28 1 0.000030765 -0.000002434 -0.000016542 29 1 0.000019881 -0.000028011 -0.000018265 30 1 -0.000009773 0.000016978 -0.000016411 31 1 -0.000012935 -0.000028412 -0.000015558 32 1 -0.000022726 -0.000003124 -0.000016710 33 8 -0.000035722 0.000188282 -0.000108711 34 8 -0.000372564 0.000167466 0.000117989 35 8 0.000054526 -0.000121883 -0.000135276 36 1 0.000000034 -0.000003215 0.000025844 37 8 -0.000028894 0.000004884 -0.000058609 38 1 0.000035905 -0.000023693 0.000023472 39 6 0.000065066 0.000068335 0.000158307 40 8 -0.000039119 -0.000007830 -0.000083808 41 8 -0.000013361 0.000083599 -0.000039166 42 6 0.000023875 0.000031561 0.000216864 43 6 -0.000057745 0.000102578 -0.000098590 44 6 -0.000033116 -0.000025518 0.000036438 45 6 -0.000018943 0.000112030 -0.000062102 46 6 0.000211684 -0.000067943 -0.000219326 47 1 0.000013843 -0.000022187 -0.000023534 48 1 -0.000010058 -0.000007110 -0.000007704 49 1 0.000021610 -0.000012026 0.000013606 50 1 -0.000029557 -0.000006105 0.000021552 51 1 0.000007025 0.000011271 0.000001117 52 8 -0.000090782 -0.000075711 -0.000011517 53 8 0.000133269 -0.000067285 -0.000058342 54 8 0.000022443 -0.000001170 -0.000049085 55 1 -0.000012947 -0.000003404 0.000014649 56 8 -0.000012086 -0.000070318 0.000139988 57 1 -0.000028134 0.000003975 -0.000069732 58 6 -0.000101350 -0.000056672 -0.000245969 59 8 0.000050539 0.000064245 0.000217507 60 8 0.000051280 -0.000037131 -0.000013170 61 6 -0.000005523 -0.000022150 -0.000147709 62 1 -0.000004824 -0.000003195 -0.000002985 63 1 0.000015658 -0.000010500 0.000008128 64 1 0.000002597 0.000024727 0.000036327 65 6 -0.000035963 0.000042189 -0.000085419 66 6 0.000033469 -0.000015465 -0.000089848 67 6 0.000024567 -0.000020398 0.000021477 68 6 0.000104995 -0.000022731 -0.000041532 69 6 -0.000063865 0.000081254 0.000205575 70 1 0.000003265 0.000017539 0.000038363 71 1 -0.000002741 0.000000604 -0.000013167 72 1 -0.000000415 0.000002908 0.000016007 73 1 0.000019988 -0.000006698 -0.000026557 74 1 0.000008614 0.000003302 -0.000004135 75 8 -0.000019807 0.000000617 0.000043231 76 8 0.000003489 0.000003251 0.000058209 77 1 -0.000007950 -0.000000074 -0.000006617 78 8 -0.000061768 0.000005007 -0.000006007 79 1 0.000026919 0.000007753 -0.000002945 80 8 0.000026690 -0.000027299 0.000061829 81 1 -0.000052865 -0.000008276 -0.000048514 82 6 -0.000005499 -0.000013519 -0.000025354 83 8 -0.000028697 0.000020920 0.000023165 84 8 0.000013003 -0.000018571 -0.000024789 85 6 0.000011837 -0.000007413 0.000013897 86 1 0.000006031 0.000011559 -0.000004218 87 1 -0.000003990 0.000005785 0.000000674 88 1 -0.000005002 0.000000905 0.000001687 89 6 -0.000023993 -0.000081189 0.000016749 90 1 0.000002433 -0.000011273 -0.000016512 91 1 0.000005619 0.000012715 -0.000012373 92 1 -0.000019420 -0.000007498 -0.000024977 93 19 -0.000029481 -0.000014802 -0.000002869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437179 RMS 0.000083124 Leave Link 716 at Thu Oct 23 14:08:41 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281128 RMS 0.000054924 Search for a local minimum. Step number 78 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54924D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 DE= -8.53D-06 DEPred=-5.72D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 3.1423D+00 1.9595D-01 Trust test= 1.49D+00 RLast= 6.53D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 ITU= 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 0 ITU= 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00052 0.00209 0.00275 0.00298 0.00352 Eigenvalues --- 0.00364 0.00393 0.00429 0.00487 0.00514 Eigenvalues --- 0.00588 0.00634 0.00744 0.00921 0.00998 Eigenvalues --- 0.01114 0.01152 0.01300 0.01363 0.01410 Eigenvalues --- 0.01502 0.01534 0.01537 0.01551 0.01571 Eigenvalues --- 0.01613 0.01663 0.01710 0.01725 0.01799 Eigenvalues --- 0.01946 0.02039 0.02087 0.02158 0.02235 Eigenvalues --- 0.02465 0.02563 0.02787 0.02798 0.03032 Eigenvalues --- 0.03202 0.03439 0.03548 0.03616 0.03767 Eigenvalues --- 0.03818 0.04029 0.04074 0.04237 0.04355 Eigenvalues --- 0.04422 0.04485 0.04541 0.04587 0.04759 Eigenvalues --- 0.04810 0.04910 0.04923 0.05010 0.05084 Eigenvalues --- 0.05143 0.05295 0.05352 0.05389 0.05457 Eigenvalues --- 0.05567 0.05697 0.05753 0.05812 0.05996 Eigenvalues --- 0.06067 0.06181 0.06215 0.06317 0.06394 Eigenvalues --- 0.06546 0.06548 0.06582 0.06683 0.06788 Eigenvalues --- 0.06908 0.07080 0.07203 0.07387 0.07439 Eigenvalues --- 0.07543 0.07683 0.07735 0.07863 0.07984 Eigenvalues --- 0.08221 0.08357 0.08458 0.09028 0.09125 Eigenvalues --- 0.09624 0.09894 0.10047 0.10225 0.10301 Eigenvalues --- 0.10329 0.10340 0.10381 0.10560 0.10775 Eigenvalues --- 0.10781 0.10828 0.10947 0.11661 0.12030 Eigenvalues --- 0.12432 0.13322 0.13748 0.14704 0.14997 Eigenvalues --- 0.15124 0.15412 0.15635 0.15681 0.15853 Eigenvalues --- 0.15908 0.15954 0.15963 0.15990 0.16000 Eigenvalues --- 0.16006 0.16014 0.16021 0.16026 0.16030 Eigenvalues --- 0.16061 0.16088 0.16113 0.16146 0.16240 Eigenvalues --- 0.16398 0.16604 0.16659 0.16732 0.17021 Eigenvalues --- 0.17470 0.17722 0.18163 0.18596 0.18987 Eigenvalues --- 0.19117 0.19647 0.19857 0.19956 0.20194 Eigenvalues --- 0.20896 0.21241 0.21732 0.22073 0.22696 Eigenvalues --- 0.23329 0.23463 0.23722 0.23895 0.24349 Eigenvalues --- 0.24510 0.24774 0.24892 0.24967 0.25019 Eigenvalues --- 0.25116 0.25458 0.25583 0.25827 0.26003 Eigenvalues --- 0.26313 0.26448 0.26631 0.26784 0.26870 Eigenvalues --- 0.26884 0.27185 0.27693 0.28373 0.28629 Eigenvalues --- 0.28763 0.29457 0.29860 0.29958 0.31042 Eigenvalues --- 0.31106 0.31291 0.31413 0.31479 0.31507 Eigenvalues --- 0.31567 0.31614 0.31660 0.31716 0.31736 Eigenvalues --- 0.31740 0.31820 0.31935 0.31958 0.32000 Eigenvalues --- 0.32076 0.32095 0.32143 0.32682 0.32765 Eigenvalues --- 0.33342 0.33464 0.33572 0.33976 0.34068 Eigenvalues --- 0.34120 0.34170 0.34197 0.34222 0.34239 Eigenvalues --- 0.34372 0.34385 0.34461 0.35218 0.36878 Eigenvalues --- 0.37774 0.38646 0.39145 0.39639 0.39967 Eigenvalues --- 0.40746 0.41179 0.41431 0.41767 0.42815 Eigenvalues --- 0.42889 0.43104 0.43380 0.43474 0.43853 Eigenvalues --- 0.44079 0.44319 0.44518 0.44756 0.45092 Eigenvalues --- 0.45446 0.45783 0.45866 0.46003 0.46214 Eigenvalues --- 0.47081 0.48099 0.49606 0.51460 0.52185 Eigenvalues --- 0.52926 0.53943 0.55595 0.56461 0.56913 Eigenvalues --- 0.57557 0.57703 0.57775 0.57876 0.58014 Eigenvalues --- 0.58220 0.59866 0.62818 0.66691 0.79536 Eigenvalues --- 0.95419 0.97425 0.98290 0.99743 1.01785 Eigenvalues --- 1.74314 2.62462 4.70891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-2.33093880D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.87D-05 SmlDif= 1.00D-05 RMS Error= 0.1617008614D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.38392 -0.00928 -0.35851 -0.15462 0.13849 Iteration 1 RMS(Cart)= 0.00959325 RMS(Int)= 0.00010244 Iteration 2 RMS(Cart)= 0.00014640 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000153 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53583 -0.00006 0.00001 -0.00003 -0.00002 2.53581 R2 2.57774 0.00020 -0.00004 0.00027 0.00023 2.57797 R3 2.83107 -0.00008 0.00000 -0.00008 -0.00008 2.83100 R4 2.89566 0.00000 0.00030 -0.00008 0.00022 2.89588 R5 2.06441 -0.00003 -0.00004 -0.00003 -0.00006 2.06434 R6 2.75524 0.00000 0.00051 -0.00039 0.00012 2.75536 R7 2.62277 0.00021 -0.00004 0.00041 0.00037 2.62315 R8 2.89766 0.00002 -0.00022 -0.00007 -0.00029 2.89737 R9 2.08083 -0.00001 0.00003 -0.00003 0.00000 2.08083 R10 2.66793 0.00004 -0.00012 0.00009 -0.00003 2.66790 R11 2.83467 -0.00003 -0.00010 -0.00008 -0.00018 2.83448 R12 2.07594 0.00001 -0.00004 -0.00001 -0.00004 2.07590 R13 2.70116 -0.00002 0.00028 0.00008 0.00037 2.70153 R14 2.04477 0.00002 0.00003 0.00006 0.00009 2.04486 R15 2.71647 0.00028 -0.00053 0.00028 -0.00024 2.71623 R16 1.83708 -0.00009 0.00007 -0.00008 -0.00001 1.83707 R17 1.83584 0.00000 0.00004 0.00000 0.00003 1.83587 R18 2.52024 -0.00004 0.00010 -0.00007 0.00003 2.52027 R19 2.31638 0.00008 -0.00011 -0.00004 -0.00015 2.31623 R20 2.73170 -0.00006 -0.00023 -0.00018 -0.00041 2.73130 R21 2.06401 0.00002 0.00006 0.00006 0.00011 2.06413 R22 2.06103 -0.00002 0.00003 -0.00004 -0.00001 2.06102 R23 2.06101 0.00001 0.00002 0.00004 0.00007 2.06107 R24 2.89902 0.00009 -0.00016 0.00001 -0.00015 2.89887 R25 2.07555 0.00002 0.00005 0.00006 0.00011 2.07566 R26 2.68118 0.00004 -0.00004 0.00009 0.00006 2.68124 R27 2.88626 0.00007 0.00003 0.00024 0.00027 2.88654 R28 2.95454 -0.00012 0.00071 -0.00039 0.00033 2.95486 R29 2.06198 -0.00001 -0.00005 0.00002 -0.00003 2.06195 R30 2.69935 0.00026 -0.00018 0.00062 0.00044 2.69979 R31 2.64597 -0.00026 0.00014 -0.00069 -0.00055 2.64542 R32 2.93333 0.00002 -0.00026 -0.00010 -0.00037 2.93296 R33 2.07951 -0.00001 0.00001 -0.00005 -0.00004 2.07947 R34 2.67341 0.00017 -0.00004 0.00034 0.00031 2.67372 R35 2.89607 0.00003 0.00002 -0.00015 -0.00012 2.89594 R36 2.07779 0.00001 -0.00002 -0.00001 -0.00003 2.07776 R37 2.67993 -0.00001 0.00005 -0.00006 -0.00001 2.67992 R38 2.06483 0.00002 0.00002 0.00002 0.00004 2.06487 R39 2.71184 0.00023 -0.00036 0.00042 0.00007 2.71191 R40 1.85282 0.00001 -0.00011 0.00000 -0.00011 1.85271 R41 1.83451 0.00002 0.00000 0.00004 0.00004 1.83454 R42 2.55226 -0.00015 0.00009 -0.00018 -0.00009 2.55216 R43 2.28150 0.00006 -0.00006 0.00004 -0.00002 2.28148 R44 2.73913 -0.00007 -0.00033 -0.00013 -0.00046 2.73868 R45 2.91536 -0.00007 0.00031 -0.00003 0.00028 2.91564 R46 2.08282 0.00003 0.00002 0.00004 0.00006 2.08288 R47 2.69184 -0.00003 -0.00024 -0.00029 -0.00053 2.69131 R48 2.89184 0.00004 -0.00002 0.00003 0.00000 2.89184 R49 2.90773 -0.00001 -0.00001 0.00027 0.00025 2.90798 R50 2.05384 -0.00001 0.00002 -0.00003 -0.00001 2.05383 R51 2.73424 0.00000 0.00010 -0.00018 -0.00007 2.73417 R52 2.65664 0.00012 -0.00023 -0.00004 -0.00027 2.65637 R53 2.94936 -0.00005 -0.00001 -0.00004 -0.00005 2.94931 R54 2.07980 0.00000 -0.00004 -0.00002 -0.00006 2.07974 R55 2.68161 0.00003 -0.00010 -0.00008 -0.00018 2.68143 R56 2.90369 -0.00007 0.00002 -0.00027 -0.00025 2.90344 R57 2.07423 0.00000 -0.00007 0.00000 -0.00007 2.07416 R58 2.69459 0.00009 0.00026 0.00019 0.00045 2.69504 R59 2.05895 0.00000 0.00003 0.00003 0.00006 2.05901 R60 2.71333 0.00012 -0.00049 -0.00005 -0.00054 2.71279 R61 1.83950 0.00000 0.00002 0.00002 0.00004 1.83954 R62 1.83346 -0.00001 -0.00004 -0.00002 -0.00005 1.83341 R63 2.58116 0.00011 -0.00006 0.00027 0.00021 2.58136 R64 2.27752 -0.00002 0.00001 -0.00012 -0.00012 2.27741 R65 6.46271 0.00000 0.00310 0.00113 0.00423 6.46694 R66 2.74054 0.00001 0.00018 0.00002 0.00020 2.74074 R67 2.06696 0.00000 0.00002 -0.00002 0.00000 2.06697 R68 2.06112 0.00000 -0.00003 0.00000 -0.00002 2.06110 R69 2.06116 0.00000 -0.00004 0.00007 0.00003 2.06119 R70 2.90457 -0.00004 0.00006 -0.00018 -0.00012 2.90445 R71 2.08012 0.00004 0.00002 0.00013 0.00015 2.08026 R72 2.69704 -0.00003 0.00024 0.00012 0.00035 2.69740 R73 2.89369 0.00001 0.00014 0.00018 0.00033 2.89402 R74 2.89984 0.00001 -0.00008 0.00001 -0.00006 2.89978 R75 2.07034 0.00000 -0.00001 -0.00001 -0.00002 2.07032 R76 2.66690 -0.00004 0.00025 0.00003 0.00028 2.66718 R77 2.67314 0.00005 -0.00025 -0.00002 -0.00026 2.67288 R78 2.90347 -0.00001 0.00000 0.00000 0.00000 2.90347 R79 2.06044 0.00001 0.00004 0.00011 0.00015 2.06059 R80 2.69331 0.00003 -0.00003 -0.00005 -0.00008 2.69323 R81 2.90900 -0.00011 0.00009 -0.00008 0.00000 2.90901 R82 2.07509 0.00002 -0.00001 0.00001 0.00000 2.07509 R83 2.68941 0.00003 0.00025 0.00017 0.00042 2.68983 R84 2.07122 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-0.00294 -0.00274 -0.00568 -2.27754 D91 1.96841 0.00003 -0.00307 -0.00240 -0.00547 1.96294 D92 -2.33870 0.00001 -0.00250 -0.00250 -0.00500 -2.34371 D93 -0.24579 -0.00001 -0.00233 -0.00258 -0.00491 -0.25070 D94 -2.26146 -0.00001 -0.00307 -0.00276 -0.00583 -2.26729 D95 -0.28540 -0.00002 -0.00250 -0.00286 -0.00536 -0.29075 D96 1.80751 -0.00004 -0.00233 -0.00294 -0.00527 1.80225 D97 1.03235 -0.00001 -0.00293 0.00017 -0.00275 1.02960 D98 -3.03125 0.00002 -0.00267 0.00034 -0.00233 -3.03357 D99 -1.00839 0.00000 -0.00276 0.00020 -0.00256 -1.01096 D100 -1.43137 -0.00014 -0.00077 0.00121 0.00044 -1.43093 D101 0.76603 -0.00002 0.00093 0.00179 0.00271 0.76874 D102 2.78791 -0.00005 0.00009 0.00138 0.00147 2.78939 D103 2.87263 -0.00010 -0.00117 0.00122 0.00005 2.87268 D104 -1.21315 0.00001 0.00053 0.00179 0.00232 -1.21083 D105 0.80873 -0.00001 -0.00031 0.00139 0.00108 0.80981 D106 0.82114 -0.00008 -0.00131 0.00129 -0.00002 0.82112 D107 3.01854 0.00003 0.00039 0.00186 0.00225 3.02079 D108 -1.24276 0.00001 -0.00044 0.00146 0.00101 -1.24175 D109 -1.17254 0.00008 0.00005 0.00079 0.00084 -1.17170 D110 2.83617 -0.00002 0.00060 0.00069 0.00130 2.83747 D111 0.85779 0.00001 0.00026 0.00078 0.00103 0.85882 D112 1.79770 0.00002 -0.00172 0.00067 -0.00106 1.79664 D113 -2.51515 0.00004 -0.00222 0.00064 -0.00158 -2.51673 D114 -0.38585 0.00002 -0.00226 0.00064 -0.00161 -0.38747 D115 3.09390 0.00000 -0.00020 0.00044 0.00024 3.09414 D116 -0.04500 0.00001 -0.00035 0.00083 0.00048 -0.04452 D117 -3.13218 0.00000 -0.00006 0.00027 0.00021 -3.13197 D118 -1.04688 -0.00001 -0.00012 0.00027 0.00015 -1.04672 D119 1.06449 -0.00002 -0.00009 0.00017 0.00007 1.06456 D120 2.73899 0.00004 -0.00109 -0.00011 -0.00120 2.73779 D121 0.76474 -0.00003 -0.00061 -0.00006 -0.00067 0.76407 D122 -1.35688 0.00000 -0.00059 -0.00041 -0.00100 -1.35788 D123 0.66588 0.00005 -0.00113 -0.00033 -0.00146 0.66442 D124 -1.30837 -0.00002 -0.00065 -0.00028 -0.00093 -1.30930 D125 2.85320 0.00001 -0.00063 -0.00063 -0.00126 2.85194 D126 -1.50307 -0.00001 -0.00051 -0.00019 -0.00070 -1.50377 D127 2.80586 -0.00008 -0.00003 -0.00014 -0.00017 2.80569 D128 0.68425 -0.00005 -0.00001 -0.00048 -0.00050 0.68375 D129 0.72437 0.00006 0.00164 0.00133 0.00296 0.72733 D130 -1.32045 0.00003 0.00167 0.00119 0.00286 -1.31760 D131 2.92824 0.00001 0.00148 0.00116 0.00264 2.93088 D132 2.53572 0.00001 0.00204 -0.00241 -0.00037 2.53536 D133 -0.58425 0.00000 0.00305 -0.00227 0.00078 -0.58347 D134 1.54697 -0.00003 0.00112 0.00033 0.00145 1.54842 D135 -1.69302 0.00000 0.00249 -0.00246 0.00002 -1.69300 D136 1.47019 -0.00002 0.00350 -0.00233 0.00117 1.47136 D137 -2.68178 -0.00005 0.00156 0.00028 0.00184 -2.67994 D138 0.38307 0.00001 0.00262 -0.00233 0.00029 0.38336 D139 -2.73690 -0.00001 0.00363 -0.00219 0.00144 -2.73547 D140 -0.60568 -0.00004 0.00169 0.00041 0.00211 -0.60357 D141 1.19496 0.00000 0.00169 0.00200 0.00368 1.19864 D142 -0.88707 0.00002 0.00206 0.00219 0.00424 -0.88283 D143 -3.00014 0.00000 0.00217 0.00239 0.00456 -2.99558 D144 -0.91355 0.00002 0.00191 0.00213 0.00404 -0.90952 D145 -2.99559 0.00003 0.00228 0.00232 0.00460 -2.99099 D146 1.17453 0.00001 0.00239 0.00252 0.00491 1.17944 D147 -2.95394 -0.00002 0.00174 0.00175 0.00349 -2.95045 D148 1.24721 -0.00001 0.00211 0.00194 0.00405 1.25127 D149 -0.86585 -0.00003 0.00222 0.00215 0.00437 -0.86149 D150 0.36917 -0.00005 -0.00214 -0.00220 -0.00434 0.36483 D151 -1.75963 -0.00001 -0.00198 -0.00212 -0.00410 -1.76373 D152 2.44890 -0.00004 -0.00190 -0.00183 -0.00374 2.44516 D153 -2.25209 0.00011 0.00289 0.00318 0.00607 -2.24603 D154 -0.12557 0.00006 0.00277 0.00288 0.00565 -0.11991 D155 1.91658 0.00009 0.00241 0.00245 0.00486 1.92145 D156 0.30075 0.00003 -0.00107 -0.00110 -0.00217 0.29857 D157 2.34756 0.00001 -0.00085 -0.00102 -0.00187 2.34569 D158 -1.81115 0.00001 -0.00132 -0.00123 -0.00255 -1.81370 D159 2.36522 0.00002 -0.00138 -0.00128 -0.00266 2.36255 D160 -1.87115 0.00000 -0.00115 -0.00120 -0.00236 -1.87351 D161 0.25332 0.00000 -0.00163 -0.00142 -0.00304 0.25028 D162 -1.82108 0.00002 -0.00150 -0.00149 -0.00300 -1.82408 D163 0.22573 0.00000 -0.00127 -0.00142 -0.00269 0.22304 D164 2.35021 0.00000 -0.00175 -0.00163 -0.00338 2.34683 D165 0.87166 0.00001 0.00504 0.00335 0.00839 0.88005 D166 3.01911 0.00000 0.00557 0.00392 0.00949 3.02860 D167 -1.19613 -0.00001 0.00526 0.00363 0.00889 -1.18724 D168 -1.31694 -0.00002 0.00082 0.00036 0.00118 -1.31576 D169 0.71505 -0.00002 0.00050 0.00012 0.00061 0.71566 D170 2.83466 -0.00001 0.00068 0.00060 0.00128 2.83594 D171 2.94245 -0.00001 0.00078 0.00039 0.00117 2.94362 D172 -1.30874 -0.00001 0.00046 0.00014 0.00060 -1.30814 D173 0.81087 0.00001 0.00064 0.00062 0.00127 0.81213 D174 0.85391 -0.00001 0.00069 0.00047 0.00117 0.85507 D175 2.88590 -0.00001 0.00037 0.00023 0.00059 2.88649 D176 -1.27768 0.00000 0.00055 0.00071 0.00126 -1.27642 D177 -1.34305 -0.00003 -0.00549 -0.00247 -0.00796 -1.35101 D178 2.79576 -0.00006 -0.00571 -0.00266 -0.00837 2.78739 D179 0.73535 -0.00005 -0.00600 -0.00269 -0.00869 0.72666 D180 -3.10941 0.00009 -0.00146 -0.00087 -0.00233 -3.11175 D181 -1.05517 0.00009 -0.00159 -0.00114 -0.00273 -1.05790 D182 1.11456 0.00008 -0.00198 -0.00113 -0.00311 1.11145 D183 0.93214 0.00005 -0.00105 0.00509 0.00404 0.93618 D184 -2.23079 0.00006 -0.00204 0.00495 0.00291 -2.22788 D185 2.18921 0.00008 -0.00082 0.00203 0.00121 2.19041 D186 1.29497 -0.00001 -0.00180 -0.00229 -0.00409 1.29088 D187 -2.93876 0.00000 -0.00199 -0.00203 -0.00402 -2.94278 D188 -0.84872 -0.00004 -0.00185 -0.00242 -0.00427 -0.85299 D189 -3.04335 0.00001 -0.00056 -0.00039 -0.00096 -3.04431 D190 1.10501 0.00001 -0.00032 0.00007 -0.00025 1.10475 D191 -0.97909 0.00000 -0.00014 -0.00024 -0.00038 -0.97947 D192 1.13242 0.00002 -0.00041 -0.00045 -0.00086 1.13156 D193 -1.00241 0.00001 -0.00016 0.00002 -0.00015 -1.00256 D194 -3.08651 0.00000 0.00002 -0.00030 -0.00028 -3.08679 D195 -1.01387 0.00003 0.00065 0.00068 0.00132 -1.01255 D196 3.13448 0.00002 0.00089 0.00114 0.00203 3.13651 D197 1.05039 0.00002 0.00107 0.00083 0.00190 1.05229 D198 0.98404 -0.00002 0.00069 -0.00027 0.00042 0.98445 D199 -1.10387 0.00000 0.00053 -0.00046 0.00007 -1.10380 D200 3.14087 0.00001 0.00071 -0.00017 0.00054 3.14140 D201 2.63849 0.00004 0.01364 0.01731 0.03095 2.66945 D202 -0.55515 0.00002 0.01349 0.01689 0.03038 -0.52477 D203 -1.60146 0.00003 0.01472 0.01819 0.03291 -1.56855 D204 1.48808 0.00002 0.01457 0.01777 0.03234 1.52042 D205 0.47163 0.00002 0.01413 0.01764 0.03177 0.50341 D206 -2.72200 0.00000 0.01398 0.01722 0.03120 -2.69081 D207 2.98966 0.00000 0.00041 0.00015 0.00056 2.99022 D208 0.93433 0.00000 0.00065 0.00027 0.00092 0.93524 D209 -1.10271 0.00000 0.00073 0.00018 0.00090 -1.10181 D210 0.96480 -0.00001 0.00060 0.00018 0.00078 0.96558 D211 -1.09054 -0.00001 0.00084 0.00030 0.00114 -1.08940 D212 -3.12758 -0.00001 0.00092 0.00021 0.00112 -3.12645 D213 -1.19207 0.00001 0.00080 0.00031 0.00111 -1.19096 D214 3.03578 0.00001 0.00104 0.00043 0.00147 3.03725 D215 0.99875 0.00001 0.00112 0.00034 0.00145 1.00020 D216 -0.95077 0.00002 -0.00081 0.00022 -0.00059 -0.95136 D217 -3.04498 0.00000 -0.00077 0.00016 -0.00060 -3.04558 D218 1.12761 0.00000 -0.00094 0.00021 -0.00073 1.12689 D219 -2.96740 -0.00001 -0.00026 -0.00010 -0.00037 -2.96777 D220 -0.86453 0.00001 0.00011 0.00011 0.00023 -0.86430 D221 1.18121 0.00001 0.00017 0.00003 0.00020 1.18141 D222 -1.03352 -0.00002 -0.00029 -0.00049 -0.00077 -1.03429 D223 0.99153 0.00001 -0.00004 -0.00021 -0.00026 0.99127 D224 3.10998 0.00003 0.00011 -0.00020 -0.00008 3.10990 D225 1.01850 -0.00002 -0.00041 -0.00057 -0.00098 1.01752 D226 3.04355 0.00000 -0.00017 -0.00030 -0.00047 3.04308 D227 -1.12118 0.00003 -0.00001 -0.00029 -0.00029 -1.12147 D228 3.06262 -0.00002 -0.00061 -0.00053 -0.00114 3.06148 D229 -1.19552 0.00000 -0.00036 -0.00026 -0.00062 -1.19615 D230 0.92294 0.00002 -0.00021 -0.00025 -0.00045 0.92248 D231 -0.80056 0.00002 -0.00210 -0.00040 -0.00249 -0.80305 D232 1.35744 0.00001 -0.00185 -0.00043 -0.00228 1.35517 D233 -2.85817 0.00001 -0.00209 -0.00045 -0.00254 -2.86072 D234 -1.00244 -0.00001 -0.00010 0.00059 0.00050 -1.00195 D235 1.04013 0.00000 -0.00003 0.00036 0.00033 1.04046 D236 3.11479 0.00002 0.00010 0.00067 0.00077 3.11556 D237 -3.05314 -0.00002 -0.00049 0.00041 -0.00008 -3.05322 D238 -1.01056 0.00000 -0.00043 0.00018 -0.00025 -1.01082 D239 1.06409 0.00001 -0.00030 0.00049 0.00019 1.06428 D240 1.14783 0.00000 -0.00057 0.00036 -0.00021 1.14762 D241 -3.09278 0.00001 -0.00050 0.00013 -0.00038 -3.09315 D242 -1.01812 0.00002 -0.00037 0.00044 0.00007 -1.01806 D243 -1.53727 0.00001 0.00016 0.00323 0.00339 -1.53389 D244 2.63209 0.00001 0.00049 0.00353 0.00402 2.63611 D245 0.57765 0.00002 0.00044 0.00332 0.00376 0.58141 D246 3.09067 -0.00001 0.00067 0.00028 0.00095 3.09162 D247 0.00301 0.00000 0.00077 0.00067 0.00144 0.00445 D248 1.06188 0.00002 0.00045 0.00086 0.00131 1.06319 D249 -3.13482 0.00001 0.00035 0.00072 0.00107 -3.13375 D250 -1.04574 0.00001 0.00036 0.00075 0.00111 -1.04463 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.100449 0.001800 NO RMS Displacement 0.009576 0.001200 NO Predicted change in Energy=-6.527762D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:08:42 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363850 0.033282 2.119406 2 6 0 -4.448492 -0.473607 0.033372 3 6 0 -5.745722 0.027348 0.677256 4 6 0 -5.809593 -0.387028 2.152038 5 6 0 -4.492211 -0.138996 2.824957 6 1 0 -6.575307 -0.448701 0.131680 7 1 0 -6.585590 0.222673 2.634570 8 1 0 -4.470262 -0.110120 3.906443 9 1 0 -4.411858 -1.565392 0.036349 10 8 0 -3.284448 0.022920 0.757553 11 8 0 -4.403690 0.069302 -1.243379 12 8 0 -5.823930 1.436063 0.626589 13 1 0 -5.665248 1.691918 -0.297750 14 8 0 -6.084386 -1.783225 2.289288 15 1 0 -7.031312 -1.921642 2.121990 16 6 0 -2.039128 0.390664 2.720812 17 8 0 -1.658535 -0.085944 3.906841 18 8 0 -1.272246 1.149419 2.138988 19 6 0 -2.225362 -1.239875 4.567263 20 1 0 -2.919196 -0.910614 5.343973 21 1 0 -2.733561 -1.898154 3.861636 22 1 0 -1.380098 -1.751658 5.028971 23 6 0 -2.532675 0.164133 -2.797106 24 6 0 -1.317092 -1.294909 -1.221722 25 6 0 -2.212452 -2.477853 -1.715647 26 6 0 -3.542780 -2.055734 -2.394564 27 6 0 -3.832681 -0.550993 -2.407512 28 1 0 -2.199254 -0.225824 -3.768304 29 1 0 -2.470389 -3.033447 -0.801490 30 1 0 -3.393697 -2.304033 -3.455240 31 1 0 -4.565574 -0.358387 -3.194736 32 1 0 -1.533439 -1.153258 -0.161669 33 8 0 -1.514240 -0.015259 -1.825639 34 8 0 0.050040 -1.595929 -1.228038 35 8 0 -1.559511 -3.333019 -2.634460 36 1 0 -0.758381 -3.705514 -2.209441 37 8 0 -4.676116 -2.738245 -1.883792 38 1 0 -4.599411 -3.673318 -2.133203 39 6 0 -2.809084 1.647664 -3.033664 40 8 0 -2.086627 2.491616 -2.265693 41 8 0 -3.616786 2.008846 -3.855097 42 6 0 1.683352 -0.405967 -2.600115 43 6 0 2.618527 -1.059857 -0.455099 44 6 0 2.981480 -2.337211 -1.232693 45 6 0 1.839445 -2.809630 -2.185785 46 6 0 0.828316 -1.679068 -2.430881 47 1 0 2.534156 -0.668035 -3.249982 48 1 0 3.163624 -3.124861 -0.485936 49 1 0 2.321938 -3.052213 -3.141335 50 1 0 0.209660 -1.869752 -3.307287 51 1 0 1.834125 -1.269989 0.267245 52 8 0 2.160186 0.003819 -1.322230 53 8 0 3.767506 -0.558800 0.181107 54 8 0 4.129745 -2.117518 -2.036840 55 1 0 4.801577 -1.725233 -1.451741 56 8 0 1.115771 -3.932490 -1.686387 57 1 0 1.648365 -4.731055 -1.827526 58 6 0 0.959060 0.745603 -3.300896 59 8 0 1.251945 2.016666 -2.895225 60 8 0 0.140634 0.550654 -4.163777 61 6 0 2.638684 2.441045 -2.876810 62 1 0 2.972863 2.606364 -3.905097 63 1 0 2.651859 3.388197 -2.336136 64 1 0 3.274322 1.712221 -2.372342 65 6 0 5.063272 0.297821 1.977219 66 6 0 4.378098 2.556875 1.540787 67 6 0 2.967041 2.084420 1.166112 68 6 0 2.640310 0.802025 1.946747 69 6 0 3.688373 -0.265583 1.584159 70 1 0 5.070330 0.439473 3.068872 71 1 0 2.959417 1.850525 0.101102 72 1 0 2.743596 0.998219 3.022221 73 1 0 3.499092 -1.187545 2.145915 74 1 0 4.703613 3.378278 0.893020 75 8 0 5.333874 1.540230 1.328632 76 8 0 4.295805 2.977765 2.888630 77 1 0 5.121256 3.431523 3.124422 78 8 0 1.989456 3.104191 1.354748 79 1 0 2.157116 3.503749 2.226706 80 8 0 1.323924 0.334809 1.673080 81 1 0 0.679481 0.750214 2.276466 82 6 0 6.177452 -0.703474 1.658861 83 8 0 7.347864 -0.106695 1.429955 84 8 0 5.996459 -1.902483 1.678830 85 6 0 8.460751 -0.993808 1.186105 86 1 0 8.271875 -1.603700 0.299507 87 1 0 9.319238 -0.341738 1.030477 88 1 0 8.619531 -1.648281 2.046265 89 6 0 -2.317637 3.894172 -2.548156 90 1 0 -1.666661 4.442718 -1.866436 91 1 0 -2.060682 4.113147 -3.585987 92 1 0 -3.364027 4.147975 -2.368602 93 19 0 -0.177290 1.795066 -0.248275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804089 0.0376790 0.0345404 Leave Link 202 at Thu Oct 23 14:08:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9443.6009699282 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:08:42 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:08:45 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:08:45 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000340 0.000123 -0.001397 Rot= 1.000000 -0.000006 -0.000103 0.000042 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84323901707 Leave Link 401 at Thu Oct 23 14:09:05 2014, MaxMem= 1048576000 cpu: 161.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07214001520 DIIS: error= 9.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07214001520 IErMin= 1 ErrMin= 9.66D-04 ErrMax= 9.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-04 BMatP= 6.83D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=5.05D-05 MaxDP=8.53D-03 OVMax= 9.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.05D-05 CP: 1.00D+00 E= -3496.07344552627 Delta-E= -0.001305511065 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07344552627 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 6.83D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.749D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=8.98D-04 DE=-1.31D-03 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.48D-06 CP: 1.00D+00 1.08D+00 E= -3496.07346030989 Delta-E= -0.000014783620 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07346030989 IErMin= 3 ErrMin= 4.82D-05 ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.437D+00 0.598D+00 Coeff: -0.357D-01 0.437D+00 0.598D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.94D-04 DE=-1.48D-05 OVMax= 5.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.09D+00 5.54D-01 E= -3496.07346238156 Delta-E= -0.000002071676 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07346238156 IErMin= 4 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.143D+00 0.404D+00 0.465D+00 Coeff: -0.126D-01 0.143D+00 0.404D+00 0.465D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.69D-04 DE=-2.07D-06 OVMax= 2.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.98D-07 CP: 1.00D+00 1.09D+00 7.09D-01 5.95D-01 E= -3496.07346397940 Delta-E= -0.000001597838 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07346397940 IErMin= 5 ErrMin= 7.71D-06 ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.444D-01 0.181D+00 0.254D+00 0.525D+00 Coeff: -0.427D-02 0.444D-01 0.181D+00 0.254D+00 0.525D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=4.24D-05 DE=-1.60D-06 OVMax= 5.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.09D+00 7.26D-01 6.32D-01 6.43D-01 E= -3496.07346403926 Delta-E= -0.000000059856 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07346403926 IErMin= 6 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 9.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.122D-01 0.106D-01 0.429D-01 0.337D+00 0.621D+00 Coeff: 0.680D-03-0.122D-01 0.106D-01 0.429D-01 0.337D+00 0.621D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.70D-05 DE=-5.99D-08 OVMax= 2.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.81D-08 CP: 1.00D+00 1.09D+00 7.30D-01 6.44D-01 7.54D-01 CP: 6.74D-01 E= -3496.07346405396 Delta-E= -0.000000014705 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07346405396 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-03-0.930D-02-0.479D-02 0.868D-02 0.151D+00 0.332D+00 Coeff-Com: 0.522D+00 Coeff: 0.614D-03-0.930D-02-0.479D-02 0.868D-02 0.151D+00 0.332D+00 Coeff: 0.522D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=3.65D-06 DE=-1.47D-08 OVMax= 6.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 1.00D+00 1.09D+00 7.30D-01 6.47D-01 7.68D-01 CP: 7.06D-01 6.54D-01 E= -3496.07346405530 Delta-E= -0.000000001337 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07346405530 IErMin= 8 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.341D-02-0.393D-02-0.836D-03 0.381D-01 0.994D-01 Coeff-Com: 0.295D+00 0.576D+00 Coeff: 0.243D-03-0.341D-02-0.393D-02-0.836D-03 0.381D-01 0.994D-01 Coeff: 0.295D+00 0.576D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.24D-06 DE=-1.34D-09 OVMax= 4.63D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.09D+00 7.30D-01 6.48D-01 7.70D-01 CP: 7.17D-01 7.31D-01 7.11D-01 E= -3496.07346405510 Delta-E= 0.000000000195 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07346405530 IErMin= 9 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-04-0.342D-03-0.152D-02-0.215D-02-0.427D-02 0.688D-03 Coeff-Com: 0.915D-01 0.375D+00 0.541D+00 Coeff: 0.348D-04-0.342D-03-0.152D-02-0.215D-02-0.427D-02 0.688D-03 Coeff: 0.915D-01 0.375D+00 0.541D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=1.03D-06 DE= 1.95D-10 OVMax= 2.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.17D-09 CP: 1.00D+00 1.09D+00 7.30D-01 6.48D-01 7.72D-01 CP: 7.18D-01 7.46D-01 8.06D-01 6.43D-01 E= -3496.07346405508 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -3496.07346405530 IErMin=10 ErrMin= 3.94D-08 ErrMax= 3.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-05 0.167D-03-0.401D-03-0.102D-02-0.587D-02-0.918D-02 Coeff-Com: 0.190D-01 0.140D+00 0.287D+00 0.571D+00 Coeff: -0.599D-05 0.167D-03-0.401D-03-0.102D-02-0.587D-02-0.918D-02 Coeff: 0.190D-01 0.140D+00 0.287D+00 0.571D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.25D-09 MaxDP=1.76D-07 DE= 2.55D-11 OVMax= 3.89D-07 SCF Done: E(RB3LYP) = -3496.07346406 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0075 KE= 3.470016190845D+03 PE=-2.705914560864D+04 EE= 1.064945498381D+04 Leave Link 502 at Thu Oct 23 14:14:02 2014, MaxMem= 1048576000 cpu: 2369.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:14:03 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:14:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:15:39 2014, MaxMem= 1048576000 cpu: 767.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.51919640D-01 6.64505094D-02 1.64174821D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054437 0.000050254 0.000272723 2 6 0.000087003 0.000076517 0.000085952 3 6 0.000075029 -0.000095031 -0.000084555 4 6 -0.000004776 -0.000085999 -0.000000607 5 6 -0.000011146 -0.000019364 -0.000019191 6 1 -0.000018672 0.000017776 0.000022863 7 1 0.000000288 0.000015345 0.000015231 8 1 -0.000005300 0.000005767 -0.000017538 9 1 -0.000060416 0.000002891 -0.000012126 10 8 -0.000175205 -0.000066038 -0.000039583 11 8 -0.000063918 0.000256057 0.000010050 12 8 -0.000027795 0.000063340 -0.000060236 13 1 0.000001819 -0.000020458 0.000067035 14 8 0.000007274 0.000099580 -0.000006438 15 1 0.000004642 -0.000015293 -0.000002600 16 6 0.000016380 -0.000152173 -0.000225702 17 8 -0.000111334 0.000079200 0.000084418 18 8 0.000123767 0.000157645 -0.000051264 19 6 0.000026353 -0.000095639 0.000045173 20 1 0.000043233 0.000042664 0.000001799 21 1 -0.000002284 0.000018416 0.000007938 22 1 0.000001374 -0.000026936 -0.000016734 23 6 0.000084454 -0.000009726 -0.000078285 24 6 0.000222662 -0.000363284 0.000130522 25 6 0.000017469 0.000173732 0.000021088 26 6 -0.000013936 0.000042747 0.000039479 27 6 0.000029085 -0.000259006 -0.000079935 28 1 0.000023282 0.000008258 -0.000002646 29 1 0.000019192 -0.000019292 0.000007255 30 1 -0.000005532 0.000028804 -0.000035757 31 1 -0.000030522 -0.000007278 0.000021834 32 1 -0.000025038 -0.000025971 -0.000019368 33 8 -0.000041532 0.000168959 -0.000077017 34 8 -0.000211011 0.000140556 0.000156659 35 8 -0.000065172 -0.000055207 -0.000059454 36 1 0.000079571 -0.000050719 -0.000010787 37 8 0.000025589 -0.000033623 -0.000067186 38 1 0.000020632 -0.000022396 0.000040030 39 6 0.000104949 0.000070768 0.000153441 40 8 0.000082358 -0.000112381 -0.000022751 41 8 -0.000064408 -0.000001857 -0.000058319 42 6 -0.000024212 -0.000022623 0.000126282 43 6 -0.000157996 0.000038950 -0.000138281 44 6 -0.000014565 -0.000035511 0.000038562 45 6 -0.000050782 0.000041053 -0.000028696 46 6 0.000177821 -0.000006182 -0.000219734 47 1 0.000015913 -0.000018489 -0.000018599 48 1 -0.000004044 -0.000005143 -0.000006815 49 1 -0.000010887 0.000007532 -0.000004888 50 1 -0.000022320 0.000008645 0.000021722 51 1 0.000008974 -0.000001179 -0.000015346 52 8 0.000034094 -0.000001253 0.000035902 53 8 0.000125025 0.000010640 0.000006135 54 8 0.000025415 -0.000023307 -0.000050220 55 1 -0.000005911 0.000024533 0.000014878 56 8 0.000016813 -0.000023152 0.000096248 57 1 -0.000020286 -0.000011817 -0.000017720 58 6 -0.000222496 -0.000073118 -0.000098643 59 8 0.000147501 0.000063763 0.000141221 60 8 0.000015100 -0.000058444 -0.000052322 61 6 -0.000067591 -0.000001549 -0.000096560 62 1 -0.000000111 -0.000000965 0.000006279 63 1 0.000019834 -0.000001783 0.000000109 64 1 0.000009089 0.000007817 0.000048941 65 6 -0.000053875 -0.000031927 -0.000051555 66 6 0.000057584 -0.000080447 -0.000097017 67 6 0.000020654 0.000005289 0.000001194 68 6 -0.000030102 -0.000012992 -0.000031153 69 6 0.000014206 0.000040779 0.000114144 70 1 0.000002710 0.000020489 0.000021070 71 1 0.000013833 0.000018718 0.000000601 72 1 -0.000016333 0.000020636 0.000010520 73 1 0.000023980 -0.000007765 -0.000010112 74 1 -0.000002631 0.000002627 -0.000011489 75 8 0.000001899 0.000045541 0.000047020 76 8 -0.000017553 0.000020901 0.000063428 77 1 -0.000003679 -0.000000230 -0.000007528 78 8 -0.000071553 -0.000027476 0.000011351 79 1 0.000032452 0.000033087 -0.000004047 80 8 0.000004789 -0.000012600 0.000074572 81 1 -0.000059159 0.000047188 -0.000022649 82 6 -0.000003717 0.000010098 -0.000062749 83 8 -0.000067888 0.000056627 0.000031762 84 8 0.000004394 -0.000035377 0.000000492 85 6 0.000057462 -0.000047412 0.000004631 86 1 0.000002575 0.000015613 -0.000000619 87 1 -0.000006986 0.000009427 0.000000344 88 1 -0.000010598 0.000006253 0.000000313 89 6 -0.000036451 0.000083584 0.000007270 90 1 -0.000021649 -0.000025099 -0.000003899 91 1 0.000000651 -0.000008400 -0.000011862 92 1 0.000005646 -0.000009872 -0.000013411 93 19 -0.000047882 -0.000037285 0.000015515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363284 RMS 0.000070965 Leave Link 716 at Thu Oct 23 14:15:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449948 RMS 0.000073860 Search for a local minimum. Step number 79 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73860D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 DE= -6.36D-06 DEPred=-6.53D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 3.1423D+00 2.7085D-01 Trust test= 9.74D-01 RLast= 9.03D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 ITU= 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 0 ITU= 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00044 0.00201 0.00279 0.00288 0.00351 Eigenvalues --- 0.00369 0.00401 0.00425 0.00488 0.00520 Eigenvalues --- 0.00595 0.00638 0.00740 0.00871 0.00995 Eigenvalues --- 0.01127 0.01152 0.01285 0.01311 0.01399 Eigenvalues --- 0.01502 0.01532 0.01539 0.01559 0.01580 Eigenvalues --- 0.01616 0.01659 0.01710 0.01741 0.01798 Eigenvalues --- 0.01937 0.02053 0.02113 0.02152 0.02235 Eigenvalues --- 0.02466 0.02547 0.02785 0.02790 0.03021 Eigenvalues --- 0.03219 0.03456 0.03554 0.03624 0.03773 Eigenvalues --- 0.03825 0.04065 0.04089 0.04253 0.04365 Eigenvalues --- 0.04414 0.04486 0.04545 0.04590 0.04753 Eigenvalues --- 0.04813 0.04906 0.04919 0.05011 0.05089 Eigenvalues --- 0.05145 0.05296 0.05357 0.05393 0.05448 Eigenvalues --- 0.05563 0.05696 0.05754 0.05828 0.05997 Eigenvalues --- 0.06065 0.06175 0.06230 0.06319 0.06408 Eigenvalues --- 0.06547 0.06556 0.06587 0.06684 0.06799 Eigenvalues --- 0.06915 0.07090 0.07204 0.07394 0.07446 Eigenvalues --- 0.07573 0.07690 0.07734 0.07839 0.07956 Eigenvalues --- 0.08239 0.08441 0.08539 0.09026 0.09131 Eigenvalues --- 0.09638 0.09887 0.10034 0.10226 0.10284 Eigenvalues --- 0.10319 0.10342 0.10379 0.10575 0.10778 Eigenvalues --- 0.10780 0.10826 0.10952 0.11668 0.11995 Eigenvalues --- 0.12480 0.13340 0.13751 0.14715 0.15003 Eigenvalues --- 0.15137 0.15327 0.15661 0.15686 0.15849 Eigenvalues --- 0.15902 0.15953 0.15966 0.15992 0.16001 Eigenvalues --- 0.16010 0.16014 0.16022 0.16025 0.16038 Eigenvalues --- 0.16047 0.16079 0.16110 0.16153 0.16251 Eigenvalues --- 0.16389 0.16595 0.16651 0.16744 0.17034 Eigenvalues --- 0.17604 0.17734 0.18152 0.18581 0.19001 Eigenvalues --- 0.19180 0.19646 0.19924 0.19985 0.20284 Eigenvalues --- 0.20869 0.21247 0.21739 0.22070 0.22559 Eigenvalues --- 0.23186 0.23461 0.23790 0.23901 0.24303 Eigenvalues --- 0.24426 0.24883 0.24906 0.25003 0.25036 Eigenvalues --- 0.25166 0.25453 0.25608 0.25857 0.26003 Eigenvalues --- 0.26280 0.26461 0.26631 0.26814 0.26887 Eigenvalues --- 0.26963 0.27142 0.27694 0.28450 0.28627 Eigenvalues --- 0.28921 0.29494 0.29891 0.30159 0.31003 Eigenvalues --- 0.31139 0.31304 0.31424 0.31476 0.31504 Eigenvalues --- 0.31578 0.31615 0.31664 0.31697 0.31722 Eigenvalues --- 0.31750 0.31855 0.31933 0.31962 0.32004 Eigenvalues --- 0.32079 0.32113 0.32150 0.32615 0.32839 Eigenvalues --- 0.33349 0.33438 0.33579 0.33973 0.34068 Eigenvalues --- 0.34126 0.34168 0.34196 0.34223 0.34239 Eigenvalues --- 0.34372 0.34386 0.34461 0.35117 0.36815 Eigenvalues --- 0.37420 0.38627 0.39119 0.39651 0.40040 Eigenvalues --- 0.40724 0.41141 0.41387 0.41906 0.42664 Eigenvalues --- 0.42905 0.43175 0.43391 0.43442 0.43903 Eigenvalues --- 0.44291 0.44366 0.44527 0.44777 0.45180 Eigenvalues --- 0.45508 0.45793 0.45962 0.46020 0.46201 Eigenvalues --- 0.47364 0.48040 0.49341 0.51340 0.52278 Eigenvalues --- 0.52935 0.54047 0.55712 0.56500 0.56940 Eigenvalues --- 0.57582 0.57671 0.57742 0.57878 0.58017 Eigenvalues --- 0.58221 0.59520 0.62907 0.71307 0.78502 Eigenvalues --- 0.94214 0.97426 0.98251 0.99253 1.01728 Eigenvalues --- 1.74103 2.60860 5.04206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-2.82379966D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.11D-05 SmlDif= 1.00D-05 RMS Error= 0.1149657602D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.12764 0.35830 -0.76903 0.17654 0.10655 Iteration 1 RMS(Cart)= 0.00594005 RMS(Int)= 0.00003911 Iteration 2 RMS(Cart)= 0.00005554 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 ITry= 1 IFail=0 DXMaxC= 6.13D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53581 0.00001 -0.00008 0.00001 -0.00007 2.53575 R2 2.57797 -0.00001 0.00014 0.00002 0.00016 2.57813 R3 2.83100 0.00002 -0.00015 0.00008 -0.00007 2.83092 R4 2.89588 -0.00007 0.00004 -0.00007 -0.00003 2.89585 R5 2.06434 -0.00001 -0.00009 0.00005 -0.00004 2.06431 R6 2.75536 -0.00013 -0.00018 -0.00013 -0.00030 2.75505 R7 2.62315 0.00005 0.00028 0.00020 0.00048 2.62363 R8 2.89737 0.00008 -0.00007 0.00009 0.00002 2.89739 R9 2.08083 -0.00001 -0.00002 0.00005 0.00002 2.08086 R10 2.66790 0.00005 0.00015 -0.00007 0.00008 2.66798 R11 2.83448 0.00011 -0.00007 0.00012 0.00005 2.83454 R12 2.07590 0.00001 -0.00003 0.00003 0.00001 2.07591 R13 2.70153 -0.00008 0.00013 -0.00010 0.00004 2.70156 R14 2.04486 -0.00002 0.00006 0.00000 0.00006 2.04492 R15 2.71623 0.00020 0.00013 0.00020 0.00033 2.71656 R16 1.83707 -0.00007 -0.00005 -0.00003 -0.00008 1.83698 R17 1.83587 0.00000 0.00002 -0.00001 0.00001 1.83588 R18 2.52027 0.00009 -0.00003 0.00011 0.00008 2.52035 R19 2.31623 0.00020 0.00001 0.00000 0.00001 2.31625 R20 2.73130 0.00005 -0.00018 0.00002 -0.00016 2.73114 R21 2.06413 -0.00002 0.00005 -0.00001 0.00004 2.06417 R22 2.06102 -0.00001 -0.00003 0.00000 -0.00003 2.06099 R23 2.06107 0.00001 0.00003 0.00002 0.00005 2.06113 R24 2.89887 0.00003 0.00005 0.00007 0.00012 2.89899 R25 2.07566 0.00001 0.00004 0.00004 0.00007 2.07573 R26 2.68124 -0.00013 -0.00010 0.00004 -0.00006 2.68118 R27 2.88654 -0.00001 0.00007 0.00011 0.00018 2.88671 R28 2.95486 -0.00010 -0.00007 -0.00023 -0.00030 2.95457 R29 2.06195 -0.00002 -0.00002 0.00003 0.00001 2.06196 R30 2.69979 0.00015 0.00053 0.00026 0.00079 2.70058 R31 2.64542 -0.00038 -0.00061 -0.00031 -0.00092 2.64449 R32 2.93296 0.00004 0.00000 -0.00018 -0.00019 2.93278 R33 2.07947 0.00001 -0.00007 0.00008 0.00001 2.07948 R34 2.67372 0.00012 0.00036 0.00002 0.00038 2.67409 R35 2.89594 0.00006 -0.00006 0.00002 -0.00003 2.89591 R36 2.07776 0.00003 -0.00001 0.00009 0.00008 2.07785 R37 2.67992 -0.00002 -0.00003 -0.00001 -0.00004 2.67989 R38 2.06487 0.00000 -0.00002 0.00006 0.00004 2.06491 R39 2.71191 0.00001 0.00022 0.00008 0.00030 2.71221 R40 1.85271 0.00008 -0.00002 0.00005 0.00003 1.85274 R41 1.83454 0.00001 0.00005 -0.00002 0.00002 1.83457 R42 2.55216 -0.00004 -0.00006 -0.00009 -0.00015 2.55202 R43 2.28148 0.00008 0.00003 0.00004 0.00008 2.28155 R44 2.73868 0.00006 -0.00011 -0.00003 -0.00015 2.73853 R45 2.91564 -0.00022 -0.00008 0.00000 -0.00007 2.91557 R46 2.08288 0.00003 0.00004 0.00005 0.00009 2.08297 R47 2.69131 -0.00008 -0.00028 -0.00004 -0.00032 2.69099 R48 2.89184 0.00001 0.00009 -0.00002 0.00007 2.89191 R49 2.90798 0.00009 -0.00002 0.00027 0.00025 2.90823 R50 2.05383 -0.00002 0.00000 -0.00003 -0.00004 2.05379 R51 2.73417 -0.00011 -0.00008 -0.00014 -0.00022 2.73394 R52 2.65637 0.00008 -0.00001 0.00011 0.00010 2.65648 R53 2.94931 0.00002 -0.00006 0.00002 -0.00004 2.94927 R54 2.07974 0.00000 -0.00005 0.00001 -0.00004 2.07970 R55 2.68143 0.00004 0.00005 -0.00005 0.00000 2.68143 R56 2.90344 -0.00008 -0.00021 -0.00016 -0.00037 2.90307 R57 2.07416 0.00000 -0.00004 0.00000 -0.00004 2.07412 R58 2.69504 0.00005 0.00025 0.00013 0.00038 2.69542 R59 2.05901 -0.00001 -0.00003 0.00005 0.00002 2.05903 R60 2.71279 0.00011 0.00021 -0.00027 -0.00006 2.71273 R61 1.83954 0.00001 0.00001 0.00004 0.00005 1.83959 R62 1.83341 0.00000 -0.00002 -0.00002 -0.00003 1.83338 R63 2.58136 0.00013 0.00017 0.00025 0.00042 2.58178 R64 2.27741 0.00004 -0.00005 -0.00002 -0.00007 2.27733 R65 6.46694 0.00002 0.00138 0.00272 0.00410 6.47104 R66 2.74074 -0.00003 0.00010 -0.00009 0.00002 2.74076 R67 2.06697 -0.00001 -0.00001 -0.00001 -0.00002 2.06695 R68 2.06110 0.00000 -0.00002 0.00001 -0.00001 2.06109 R69 2.06119 0.00002 0.00000 0.00011 0.00011 2.06131 R70 2.90445 -0.00006 -0.00006 -0.00006 -0.00012 2.90433 R71 2.08026 0.00002 0.00006 0.00008 0.00013 2.08040 R72 2.69740 -0.00001 -0.00008 0.00028 0.00020 2.69760 R73 2.89402 -0.00001 0.00007 0.00008 0.00015 2.89417 R74 2.89978 0.00000 0.00001 -0.00005 -0.00004 2.89974 R75 2.07032 0.00001 -0.00002 0.00004 0.00002 2.07034 R76 2.66718 -0.00006 -0.00001 -0.00002 -0.00003 2.66715 R77 2.67288 0.00006 0.00006 -0.00004 0.00002 2.67290 R78 2.90347 0.00001 0.00005 -0.00007 -0.00002 2.90345 R79 2.06059 -0.00001 0.00003 0.00003 0.00006 2.06065 R80 2.69323 0.00003 0.00008 -0.00010 -0.00003 2.69321 R81 2.90901 0.00010 -0.00012 0.00026 0.00014 2.90915 R82 2.07509 0.00001 -0.00002 0.00007 0.00005 2.07514 R83 2.68983 0.00003 0.00011 0.00012 0.00023 2.69006 R84 2.07131 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-2.27924 D91 1.96294 0.00004 -0.00030 -0.00062 -0.00092 1.96202 D92 -2.34371 0.00001 -0.00043 -0.00073 -0.00116 -2.34486 D93 -0.25070 -0.00002 -0.00036 -0.00098 -0.00134 -0.25204 D94 -2.26729 0.00002 -0.00058 -0.00072 -0.00130 -2.26860 D95 -0.29075 -0.00002 -0.00072 -0.00082 -0.00154 -0.29230 D96 1.80225 -0.00004 -0.00065 -0.00108 -0.00172 1.80052 D97 1.02960 0.00001 -0.00085 -0.00010 -0.00094 1.02865 D98 -3.03357 -0.00001 -0.00055 -0.00023 -0.00078 -3.03436 D99 -1.01096 -0.00001 -0.00073 -0.00018 -0.00091 -1.01186 D100 -1.43093 0.00021 -0.00029 0.00115 0.00086 -1.43007 D101 0.76874 -0.00001 0.00001 0.00078 0.00079 0.76954 D102 2.78939 0.00007 -0.00020 0.00081 0.00061 2.78999 D103 2.87268 0.00016 -0.00025 0.00113 0.00089 2.87357 D104 -1.21083 -0.00006 0.00005 0.00077 0.00082 -1.21001 D105 0.80981 0.00002 -0.00015 0.00079 0.00063 0.81044 D106 0.82112 0.00015 -0.00027 0.00130 0.00104 0.82216 D107 3.02079 -0.00006 0.00003 0.00094 0.00097 3.02176 D108 -1.24175 0.00001 -0.00018 0.00096 0.00078 -1.24097 D109 -1.17170 0.00003 0.00072 0.00391 0.00463 -1.16706 D110 2.83747 0.00001 0.00066 0.00364 0.00430 2.84177 D111 0.85882 0.00004 0.00077 0.00378 0.00455 0.86337 D112 1.79664 -0.00035 -0.00034 -0.00037 -0.00071 1.79593 D113 -2.51673 -0.00026 -0.00042 -0.00027 -0.00069 -2.51742 D114 -0.38747 -0.00019 -0.00034 -0.00026 -0.00060 -0.38807 D115 3.09414 0.00004 0.00050 0.00067 0.00117 3.09531 D116 -0.04452 0.00003 0.00095 -0.00019 0.00075 -0.04377 D117 -3.13197 -0.00002 -0.00062 -0.00023 -0.00086 -3.13283 D118 -1.04672 -0.00001 -0.00065 -0.00021 -0.00085 -1.04757 D119 1.06456 -0.00001 -0.00073 -0.00018 -0.00091 1.06365 D120 2.73779 -0.00004 0.00011 -0.00064 -0.00053 2.73726 D121 0.76407 0.00001 0.00035 -0.00041 -0.00006 0.76401 D122 -1.35788 -0.00009 -0.00007 -0.00086 -0.00093 -1.35881 D123 0.66442 -0.00008 -0.00018 -0.00052 -0.00069 0.66372 D124 -1.30930 -0.00004 0.00007 -0.00029 -0.00022 -1.30953 D125 2.85194 -0.00013 -0.00035 -0.00074 -0.00110 2.85084 D126 -1.50377 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-0.90952 -0.00001 0.00079 0.00039 0.00118 -0.90834 D145 -2.99099 0.00003 0.00084 0.00074 0.00158 -2.98941 D146 1.17944 0.00001 0.00087 0.00072 0.00158 1.18102 D147 -2.95045 -0.00006 0.00078 0.00001 0.00079 -2.94966 D148 1.25127 -0.00001 0.00083 0.00036 0.00119 1.25246 D149 -0.86149 -0.00003 0.00086 0.00033 0.00119 -0.86029 D150 0.36483 -0.00004 -0.00085 -0.00065 -0.00150 0.36333 D151 -1.76373 0.00001 -0.00087 -0.00042 -0.00128 -1.76501 D152 2.44516 0.00013 -0.00092 -0.00005 -0.00097 2.44419 D153 -2.24603 0.00005 0.00034 0.00347 0.00381 -2.24221 D154 -0.11991 0.00002 0.00034 0.00315 0.00349 -0.11642 D155 1.92145 -0.00008 0.00027 0.00277 0.00304 1.92449 D156 0.29857 0.00007 -0.00025 -0.00016 -0.00041 0.29816 D157 2.34569 0.00004 -0.00010 -0.00017 -0.00027 2.34542 D158 -1.81370 0.00006 -0.00036 0.00000 -0.00037 -1.81407 D159 2.36255 0.00002 -0.00019 -0.00054 -0.00072 2.36183 D160 -1.87351 -0.00001 -0.00003 -0.00055 -0.00058 -1.87409 D161 0.25028 0.00001 -0.00030 -0.00038 -0.00068 0.24960 D162 -1.82408 0.00003 -0.00023 -0.00056 -0.00079 -1.82487 D163 0.22304 0.00000 -0.00008 -0.00057 -0.00065 0.22239 D164 2.34683 0.00002 -0.00035 -0.00040 -0.00075 2.34608 D165 0.88005 0.00001 0.00093 0.00271 0.00363 0.88369 D166 3.02860 -0.00003 0.00108 0.00289 0.00397 3.03258 D167 -1.18724 -0.00001 0.00094 0.00277 0.00371 -1.18353 D168 -1.31576 0.00018 0.00033 0.00012 0.00045 -1.31531 D169 0.71566 -0.00005 -0.00008 -0.00008 -0.00017 0.71549 D170 2.83594 0.00002 0.00039 0.00031 0.00070 2.83664 D171 2.94362 0.00015 0.00034 0.00002 0.00035 2.94398 D172 -1.30814 -0.00008 -0.00008 -0.00019 -0.00026 -1.30841 D173 0.81213 -0.00001 0.00040 0.00021 0.00061 0.81274 D174 0.85507 0.00012 0.00028 -0.00012 0.00016 0.85523 D175 2.88649 -0.00011 -0.00014 -0.00033 -0.00046 2.88603 D176 -1.27642 -0.00004 0.00034 0.00007 0.00041 -1.27601 D177 -1.35101 -0.00007 -0.00421 -0.00159 -0.00580 -1.35681 D178 2.78739 0.00002 -0.00428 -0.00135 -0.00563 2.78175 D179 0.72666 0.00000 -0.00450 -0.00140 -0.00590 0.72076 D180 -3.11175 0.00003 0.00031 -0.00153 -0.00121 -3.11296 D181 -1.05790 0.00002 0.00031 -0.00182 -0.00151 -1.05941 D182 1.11145 0.00004 0.00038 -0.00181 -0.00142 1.11003 D183 0.93618 0.00000 0.00196 0.00194 0.00390 0.94008 D184 -2.22788 0.00001 0.00182 0.00208 0.00390 -2.22398 D185 2.19041 0.00003 0.00212 0.00032 0.00244 2.19285 D186 1.29088 -0.00002 -0.00123 -0.00388 -0.00511 1.28577 D187 -2.94278 -0.00001 -0.00111 -0.00386 -0.00498 -2.94776 D188 -0.85299 -0.00005 -0.00145 -0.00397 -0.00542 -0.85841 D189 -3.04431 0.00001 0.00021 -0.00027 -0.00006 -3.04437 D190 1.10475 0.00000 0.00022 0.00009 0.00031 1.10507 D191 -0.97947 -0.00001 0.00000 0.00002 0.00002 -0.97945 D192 1.13156 0.00001 0.00011 -0.00019 -0.00008 1.13148 D193 -1.00256 0.00000 0.00012 0.00017 0.00029 -1.00227 D194 -3.08679 -0.00001 -0.00010 0.00010 0.00000 -3.08679 D195 -1.01255 0.00004 0.00041 0.00093 0.00134 -1.01121 D196 3.13651 0.00002 0.00042 0.00129 0.00171 3.13823 D197 1.05229 0.00001 0.00020 0.00122 0.00142 1.05371 D198 0.98445 -0.00002 -0.00007 -0.00059 -0.00066 0.98379 D199 -1.10380 0.00000 -0.00016 -0.00085 -0.00101 -1.10481 D200 3.14140 0.00001 -0.00005 -0.00047 -0.00053 3.14088 D201 2.66945 0.00003 0.00573 0.01261 0.01834 2.68778 D202 -0.52477 0.00001 0.00564 0.01198 0.01762 -0.50714 D203 -1.56855 0.00003 0.00590 0.01368 0.01957 -1.54898 D204 1.52042 0.00001 0.00581 0.01305 0.01886 1.53928 D205 0.50341 0.00001 0.00579 0.01289 0.01867 0.52208 D206 -2.69081 -0.00001 0.00570 0.01226 0.01796 -2.67284 D207 2.99022 0.00001 -0.00037 0.00094 0.00056 2.99078 D208 0.93524 0.00000 -0.00045 0.00108 0.00063 0.93588 D209 -1.10181 0.00000 -0.00049 0.00108 0.00060 -1.10121 D210 0.96558 0.00000 -0.00037 0.00090 0.00053 0.96611 D211 -1.08940 -0.00001 -0.00045 0.00105 0.00060 -1.08880 D212 -3.12645 -0.00001 -0.00049 0.00105 0.00057 -3.12589 D213 -1.19096 0.00001 -0.00050 0.00136 0.00086 -1.19010 D214 3.03725 0.00000 -0.00058 0.00151 0.00093 3.03818 D215 1.00020 -0.00001 -0.00062 0.00151 0.00089 1.00109 D216 -0.95136 0.00003 0.00020 0.00013 0.00033 -0.95103 D217 -3.04558 0.00001 0.00016 0.00004 0.00020 -3.04539 D218 1.12689 0.00000 0.00032 -0.00028 0.00004 1.12692 D219 -2.96777 0.00001 0.00016 -0.00039 -0.00023 -2.96800 D220 -0.86430 0.00000 0.00013 -0.00010 0.00004 -0.86427 D221 1.18141 0.00000 0.00003 0.00005 0.00008 1.18149 D222 -1.03429 0.00001 0.00030 -0.00123 -0.00093 -1.03522 D223 0.99127 0.00001 0.00046 -0.00115 -0.00070 0.99057 D224 3.10990 -0.00002 0.00032 -0.00122 -0.00090 3.10900 D225 1.01752 0.00001 0.00039 -0.00141 -0.00101 1.01651 D226 3.04308 0.00001 0.00055 -0.00133 -0.00078 3.04230 D227 -1.12147 -0.00002 0.00042 -0.00140 -0.00098 -1.12246 D228 3.06148 0.00001 0.00045 -0.00147 -0.00102 3.06046 D229 -1.19615 0.00001 0.00060 -0.00140 -0.00079 -1.19694 D230 0.92248 -0.00003 0.00047 -0.00146 -0.00099 0.92149 D231 -0.80305 0.00003 -0.00017 0.00053 0.00036 -0.80269 D232 1.35517 0.00002 -0.00022 0.00051 0.00029 1.35546 D233 -2.86072 0.00003 -0.00019 0.00051 0.00031 -2.86040 D234 -1.00195 0.00001 -0.00014 0.00091 0.00076 -1.00118 D235 1.04046 0.00000 -0.00020 0.00069 0.00049 1.04095 D236 3.11556 0.00000 -0.00005 0.00083 0.00078 3.11634 D237 -3.05322 0.00002 -0.00032 0.00108 0.00076 -3.05247 D238 -1.01082 0.00001 -0.00038 0.00086 0.00049 -1.01033 D239 1.06428 0.00001 -0.00023 0.00101 0.00078 1.06506 D240 1.14762 0.00001 -0.00023 0.00082 0.00060 1.14822 D241 -3.09315 0.00000 -0.00028 0.00060 0.00032 -3.09283 D242 -1.01806 0.00000 -0.00013 0.00075 0.00061 -1.01744 D243 -1.53389 0.00004 0.00103 0.00263 0.00366 -1.53023 D244 2.63611 0.00005 0.00092 0.00304 0.00396 2.64007 D245 0.58141 0.00001 0.00097 0.00254 0.00351 0.58492 D246 3.09162 -0.00002 -0.00002 0.00030 0.00027 3.09189 D247 0.00445 0.00001 0.00005 0.00089 0.00095 0.00539 D248 1.06319 0.00002 0.00054 0.00077 0.00131 1.06450 D249 -3.13375 0.00001 0.00049 0.00063 0.00111 -3.13263 D250 -1.04463 0.00001 0.00049 0.00066 0.00115 -1.04348 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.061329 0.001800 NO RMS Displacement 0.005928 0.001200 NO Predicted change in Energy=-3.311478D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:15:40 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363144 0.031430 2.119422 2 6 0 -4.449298 -0.472089 0.032867 3 6 0 -5.745200 0.031194 0.677574 4 6 0 -5.809503 -0.384279 2.152042 5 6 0 -4.491738 -0.138508 2.825100 6 1 0 -6.576254 -0.442241 0.131933 7 1 0 -6.584802 0.225822 2.635198 8 1 0 -4.469552 -0.109116 3.906600 9 1 0 -4.415546 -1.563952 0.033962 10 8 0 -3.283980 0.020333 0.757477 11 8 0 -4.403288 0.072279 -1.243499 12 8 0 -5.820285 1.440173 0.628368 13 1 0 -5.661102 1.696463 -0.295717 14 8 0 -6.085906 -1.780302 2.288022 15 1 0 -7.032734 -1.917667 2.119283 16 6 0 -2.037868 0.387013 2.720575 17 8 0 -1.658233 -0.090434 3.906621 18 8 0 -1.270126 1.145440 2.139444 19 6 0 -2.224826 -1.245226 4.565558 20 1 0 -2.915997 -0.916472 5.344885 21 1 0 -2.736186 -1.900915 3.859826 22 1 0 -1.379246 -1.759678 5.023773 23 6 0 -2.531921 0.165111 -2.796908 24 6 0 -1.317310 -1.295248 -1.221056 25 6 0 -2.214084 -2.477119 -1.714490 26 6 0 -3.543459 -2.053982 -2.394411 27 6 0 -3.832529 -0.549100 -2.407393 28 1 0 -2.199031 -0.224580 -3.768440 29 1 0 -2.473022 -3.031936 -0.800138 30 1 0 -3.393608 -2.301903 -3.455112 31 1 0 -4.565119 -0.356179 -3.194854 32 1 0 -1.533883 -1.152688 -0.161167 33 8 0 -1.513211 -0.015419 -1.825990 34 8 0 0.049147 -1.597064 -1.227557 35 8 0 -1.561979 -3.333998 -2.632606 36 1 0 -0.761065 -3.706723 -2.207346 37 8 0 -4.677476 -2.736338 -1.884996 38 1 0 -4.598673 -3.672073 -2.131295 39 6 0 -2.807781 1.648986 -3.032555 40 8 0 -2.083566 2.492402 -2.265788 41 8 0 -3.617032 2.010927 -3.852186 42 6 0 1.681460 -0.408663 -2.601492 43 6 0 2.617161 -1.059725 -0.456244 44 6 0 2.979701 -2.338506 -1.231947 45 6 0 1.837665 -2.812038 -2.184455 46 6 0 0.826807 -1.681789 -2.430878 47 1 0 2.532427 -0.671277 -3.251004 48 1 0 3.161029 -3.125091 -0.483899 49 1 0 2.320117 -3.055999 -3.139652 50 1 0 0.207456 -1.873461 -3.306590 51 1 0 1.833321 -1.269000 0.266929 52 8 0 2.157760 0.002733 -1.324112 53 8 0 3.766394 -0.557349 0.178582 54 8 0 4.128418 -2.120850 -2.035999 55 1 0 4.801281 -1.731272 -1.450234 56 8 0 1.114005 -3.934348 -1.683237 57 1 0 1.644423 -4.733671 -1.828117 58 6 0 0.956647 0.741957 -3.303379 59 8 0 1.249055 2.013289 -2.897462 60 8 0 0.138838 0.546328 -4.166634 61 6 0 2.635696 2.438182 -2.883491 62 1 0 2.968114 2.599442 -3.912983 63 1 0 2.649588 3.387487 -2.346635 64 1 0 3.272414 1.711669 -2.376929 65 6 0 5.064020 0.297511 1.974028 66 6 0 4.376668 2.556784 1.540963 67 6 0 2.965725 2.083414 1.167093 68 6 0 2.640817 0.800375 1.947410 69 6 0 3.689020 -0.266294 1.582151 70 1 0 5.072873 0.437746 3.065922 71 1 0 2.957520 1.849993 0.101950 72 1 0 2.745524 0.996006 3.022877 73 1 0 3.500999 -1.189226 2.142796 74 1 0 4.700992 3.379175 0.893837 75 8 0 5.333037 1.541128 1.326858 76 8 0 4.295221 2.975811 2.889451 77 1 0 5.120525 3.429898 3.125081 78 8 0 1.987338 3.102184 1.356873 79 1 0 2.155436 3.501711 2.228759 80 8 0 1.324089 0.332761 1.675445 81 1 0 0.679779 0.749837 2.277779 82 6 0 6.179748 -0.700794 1.651352 83 8 0 7.352672 -0.100783 1.444525 84 8 0 5.998595 -1.899967 1.650517 85 6 0 8.468072 -0.983847 1.197620 86 1 0 8.289035 -1.577972 0.298367 87 1 0 9.328299 -0.329410 1.062931 88 1 0 8.617211 -1.653304 2.047922 89 6 0 -2.315564 3.895032 -2.546667 90 1 0 -1.663648 4.443227 -1.865575 91 1 0 -2.060460 4.115075 -3.584753 92 1 0 -3.361761 4.148297 -2.365202 93 19 0 -0.177253 1.793188 -0.248024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804272 0.0376785 0.0345386 Leave Link 202 at Thu Oct 23 14:15:40 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9443.9955874603 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:15:40 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:15:43 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:15:43 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000054 -0.000453 -0.000463 Rot= 1.000000 -0.000026 -0.000065 0.000011 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84314001704 Leave Link 401 at Thu Oct 23 14:16:03 2014, MaxMem= 1048576000 cpu: 161.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07297090635 DIIS: error= 5.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07297090635 IErMin= 1 ErrMin= 5.80D-04 ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=5.21D-03 OVMax= 5.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.06D-05 CP: 1.00D+00 E= -3496.07346178914 Delta-E= -0.000490882787 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07346178914 IErMin= 2 ErrMin= 8.96D-05 ErrMax= 8.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 2.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-01 0.108D+01 Coeff: -0.753D-01 0.108D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=5.48D-04 DE=-4.91D-04 OVMax= 7.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.08D+00 E= -3496.07346711983 Delta-E= -0.000005330689 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07346711983 IErMin= 3 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 4.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.460D+00 0.578D+00 Coeff: -0.372D-01 0.460D+00 0.578D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=2.87D-04 DE=-5.33D-06 OVMax= 3.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.09D+00 5.54D-01 E= -3496.07346782737 Delta-E= -0.000000707540 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07346782737 IErMin= 4 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.152D+00 0.416D+00 0.445D+00 Coeff: -0.133D-01 0.152D+00 0.416D+00 0.445D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.58D-04 DE=-7.08D-07 OVMax= 1.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 1.09D+00 7.13D-01 5.56D-01 E= -3496.07346863526 Delta-E= -0.000000807891 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07346863526 IErMin= 5 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.445D-01 0.180D+00 0.234D+00 0.545D+00 Coeff: -0.427D-02 0.445D-01 0.180D+00 0.234D+00 0.545D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=2.04D-05 DE=-8.08D-07 OVMax= 3.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.09D+00 7.33D-01 5.95D-01 6.49D-01 E= -3496.07346865824 Delta-E= -0.000000022981 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07346865824 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-03-0.122D-01 0.104D-01 0.371D-01 0.322D+00 0.642D+00 Coeff: 0.687D-03-0.122D-01 0.104D-01 0.371D-01 0.322D+00 0.642D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=7.34D-06 DE=-2.30D-08 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.09D+00 7.37D-01 6.05D-01 7.55D-01 CP: 6.88D-01 E= -3496.07346866283 Delta-E= -0.000000004584 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07346866283 IErMin= 7 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03-0.925D-02-0.451D-02 0.714D-02 0.142D+00 0.345D+00 Coeff-Com: 0.519D+00 Coeff: 0.612D-03-0.925D-02-0.451D-02 0.714D-02 0.142D+00 0.345D+00 Coeff: 0.519D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.08D-06 DE=-4.58D-09 OVMax= 4.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.09D+00 7.37D-01 6.08D-01 7.67D-01 CP: 7.28D-01 6.32D-01 E= -3496.07346866237 Delta-E= 0.000000000458 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07346866283 IErMin= 8 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.328D-02-0.368D-02-0.937D-03 0.340D-01 0.101D+00 Coeff-Com: 0.286D+00 0.586D+00 Coeff: 0.234D-03-0.328D-02-0.368D-02-0.937D-03 0.340D-01 0.101D+00 Coeff: 0.286D+00 0.586D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.02D-06 DE= 4.58D-10 OVMax= 2.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 1.09D+00 7.37D-01 6.08D-01 7.70D-01 CP: 7.34D-01 7.14D-01 7.25D-01 E= -3496.07346866288 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07346866288 IErMin= 9 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 5.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-04-0.395D-03-0.157D-02-0.198D-02-0.428D-02 0.236D-02 Coeff-Com: 0.985D-01 0.414D+00 0.493D+00 Coeff: 0.384D-04-0.395D-03-0.157D-02-0.198D-02-0.428D-02 0.236D-02 Coeff: 0.985D-01 0.414D+00 0.493D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=4.28D-07 DE=-5.13D-10 OVMax= 9.27D-07 SCF Done: E(RB3LYP) = -3496.07346866 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470015609215D+03 PE=-2.705994849857D+04 EE= 1.064986383323D+04 Leave Link 502 at Thu Oct 23 14:20:33 2014, MaxMem= 1048576000 cpu: 2149.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:20:33 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:20:33 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:22:10 2014, MaxMem= 1048576000 cpu: 769.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.55839449D-01 6.58234927D-02 1.65172613D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029885 0.000045739 0.000136432 2 6 -0.000006153 0.000084614 -0.000004887 3 6 0.000065883 -0.000038065 -0.000042299 4 6 -0.000016805 -0.000137932 0.000011548 5 6 -0.000000752 -0.000007116 0.000000935 6 1 0.000008655 0.000000362 0.000016206 7 1 0.000012481 0.000022826 0.000006088 8 1 -0.000011624 -0.000005361 -0.000017430 9 1 -0.000053628 0.000011524 0.000026083 10 8 -0.000108346 0.000016507 0.000013365 11 8 0.000008595 0.000084373 0.000138772 12 8 -0.000010126 0.000041337 -0.000052208 13 1 -0.000001000 0.000008160 0.000022460 14 8 0.000008650 0.000093858 -0.000011494 15 1 0.000000079 -0.000012849 0.000007184 16 6 0.000038315 -0.000170061 -0.000088169 17 8 -0.000045297 0.000125161 0.000007157 18 8 -0.000007498 0.000161756 -0.000063385 19 6 -0.000047974 -0.000096059 0.000075761 20 1 0.000039786 0.000019860 -0.000005221 21 1 0.000004714 0.000016086 -0.000003563 22 1 -0.000000436 -0.000010223 -0.000021022 23 6 0.000036123 -0.000003482 -0.000114288 24 6 0.000043944 -0.000175803 0.000037835 25 6 0.000074002 0.000046828 -0.000051287 26 6 -0.000023377 0.000053446 0.000038277 27 6 0.000001420 -0.000188968 -0.000107211 28 1 0.000007699 0.000016246 0.000020669 29 1 0.000013787 -0.000003465 0.000014865 30 1 0.000001501 0.000025649 -0.000018401 31 1 -0.000013128 -0.000003298 0.000033986 32 1 0.000005121 -0.000028012 -0.000044626 33 8 -0.000068582 0.000125355 -0.000009621 34 8 -0.000108298 0.000016915 0.000140947 35 8 -0.000076623 -0.000024639 -0.000003621 36 1 0.000077071 -0.000038692 0.000010384 37 8 0.000020141 -0.000022206 -0.000047218 38 1 0.000004148 -0.000022298 0.000011606 39 6 0.000000422 0.000034504 0.000103801 40 8 0.000087504 -0.000139001 0.000028928 41 8 -0.000013487 -0.000031355 -0.000056372 42 6 -0.000053227 -0.000051971 0.000025590 43 6 -0.000131391 0.000001657 -0.000052237 44 6 0.000007553 -0.000013310 0.000033257 45 6 -0.000013465 -0.000008334 -0.000001678 46 6 0.000095832 0.000052118 -0.000136144 47 1 0.000003834 0.000012506 -0.000010211 48 1 0.000005839 0.000004851 -0.000007011 49 1 -0.000015284 0.000002742 -0.000003358 50 1 0.000002307 0.000010196 0.000014962 51 1 0.000008766 -0.000009012 -0.000001060 52 8 0.000108064 0.000021640 0.000027649 53 8 0.000033143 0.000047906 0.000018816 54 8 0.000006052 -0.000020323 -0.000013602 55 1 0.000005394 0.000020869 0.000014295 56 8 -0.000014610 0.000015719 0.000004836 57 1 0.000010137 -0.000010586 0.000010388 58 6 -0.000144528 -0.000018256 0.000003775 59 8 0.000124031 0.000020847 0.000031973 60 8 0.000044905 -0.000044160 -0.000059365 61 6 -0.000067951 -0.000011335 -0.000017831 62 1 0.000008028 -0.000002494 0.000002732 63 1 0.000000683 0.000006774 -0.000011273 64 1 0.000005621 0.000000420 0.000024344 65 6 -0.000057557 -0.000067563 0.000003194 66 6 0.000030760 -0.000108065 -0.000061798 67 6 0.000030450 0.000008506 -0.000038198 68 6 -0.000147663 -0.000022000 -0.000013272 69 6 0.000055729 0.000015264 0.000000562 70 1 -0.000002987 0.000015624 -0.000006617 71 1 0.000017617 0.000017126 -0.000000073 72 1 -0.000006872 0.000002106 -0.000003662 73 1 0.000011840 0.000000395 0.000005307 74 1 -0.000006186 0.000004506 0.000001553 75 8 0.000005030 0.000073417 0.000003581 76 8 -0.000019011 0.000056066 0.000031081 77 1 0.000009314 0.000005061 -0.000000823 78 8 -0.000056937 -0.000008526 0.000039373 79 1 0.000019899 0.000031221 0.000000909 80 8 0.000196943 -0.000054698 -0.000004166 81 1 -0.000061322 0.000049539 0.000008678 82 6 -0.000010306 -0.000025596 -0.000012795 83 8 -0.000045129 0.000054470 0.000010239 84 8 0.000012304 -0.000003761 -0.000001738 85 6 0.000054869 -0.000045232 0.000003412 86 1 -0.000001276 0.000010853 0.000000871 87 1 -0.000004685 0.000005641 -0.000000012 88 1 -0.000009175 0.000006469 -0.000001375 89 6 -0.000019008 0.000137657 -0.000012810 90 1 -0.000017457 -0.000018458 -0.000003596 91 1 0.000001403 -0.000016690 0.000001895 92 1 0.000009472 -0.000012475 -0.000009548 93 19 0.000003415 -0.000031540 0.000020016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196943 RMS 0.000051274 Leave Link 716 at Thu Oct 23 14:22:10 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572598 RMS 0.000051605 Search for a local minimum. Step number 80 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51605D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 DE= -4.61D-06 DEPred=-3.31D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 3.1423D+00 1.5839D-01 Trust test= 1.39D+00 RLast= 5.28D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 ITU= 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 1 ITU= 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 0 Eigenvalues --- 0.00039 0.00193 0.00273 0.00301 0.00340 Eigenvalues --- 0.00370 0.00400 0.00429 0.00497 0.00532 Eigenvalues --- 0.00625 0.00634 0.00770 0.00818 0.00986 Eigenvalues --- 0.01132 0.01167 0.01245 0.01314 0.01403 Eigenvalues --- 0.01502 0.01530 0.01539 0.01563 0.01581 Eigenvalues --- 0.01616 0.01640 0.01710 0.01753 0.01796 Eigenvalues --- 0.01923 0.02057 0.02099 0.02161 0.02235 Eigenvalues --- 0.02478 0.02555 0.02790 0.02800 0.03029 Eigenvalues --- 0.03216 0.03479 0.03564 0.03624 0.03774 Eigenvalues --- 0.03857 0.04074 0.04081 0.04260 0.04359 Eigenvalues --- 0.04422 0.04481 0.04535 0.04591 0.04757 Eigenvalues --- 0.04853 0.04910 0.04958 0.05006 0.05088 Eigenvalues --- 0.05150 0.05296 0.05365 0.05409 0.05451 Eigenvalues --- 0.05566 0.05705 0.05752 0.05861 0.05993 Eigenvalues --- 0.06052 0.06149 0.06252 0.06361 0.06419 Eigenvalues --- 0.06536 0.06552 0.06600 0.06686 0.06803 Eigenvalues --- 0.06926 0.07090 0.07205 0.07404 0.07454 Eigenvalues --- 0.07559 0.07697 0.07738 0.07813 0.07944 Eigenvalues --- 0.08241 0.08458 0.08527 0.09030 0.09139 Eigenvalues --- 0.09617 0.09923 0.10051 0.10221 0.10273 Eigenvalues --- 0.10324 0.10340 0.10385 0.10607 0.10780 Eigenvalues --- 0.10781 0.10825 0.10954 0.11666 0.12041 Eigenvalues --- 0.12469 0.13355 0.13717 0.14713 0.15013 Eigenvalues --- 0.15125 0.15323 0.15666 0.15686 0.15862 Eigenvalues --- 0.15899 0.15951 0.15979 0.15993 0.16001 Eigenvalues --- 0.16013 0.16014 0.16022 0.16026 0.16030 Eigenvalues --- 0.16049 0.16089 0.16111 0.16156 0.16258 Eigenvalues --- 0.16401 0.16601 0.16672 0.16788 0.17093 Eigenvalues --- 0.17573 0.17772 0.18169 0.18569 0.18983 Eigenvalues --- 0.19272 0.19616 0.19903 0.19994 0.20203 Eigenvalues --- 0.20977 0.21436 0.21751 0.22177 0.22391 Eigenvalues --- 0.23319 0.23411 0.23689 0.23912 0.24282 Eigenvalues --- 0.24388 0.24891 0.24939 0.25012 0.25050 Eigenvalues --- 0.25212 0.25439 0.25643 0.25886 0.26000 Eigenvalues --- 0.26266 0.26499 0.26631 0.26686 0.26898 Eigenvalues --- 0.27026 0.27216 0.27831 0.28466 0.28625 Eigenvalues --- 0.28977 0.29427 0.29882 0.30064 0.31030 Eigenvalues --- 0.31282 0.31307 0.31433 0.31487 0.31520 Eigenvalues --- 0.31550 0.31627 0.31664 0.31719 0.31742 Eigenvalues --- 0.31801 0.31850 0.31936 0.31968 0.32013 Eigenvalues --- 0.32079 0.32082 0.32141 0.32613 0.33271 Eigenvalues --- 0.33407 0.33541 0.33690 0.33974 0.34069 Eigenvalues --- 0.34161 0.34192 0.34206 0.34235 0.34240 Eigenvalues --- 0.34372 0.34390 0.34461 0.34973 0.36605 Eigenvalues --- 0.37233 0.38777 0.39140 0.39702 0.40051 Eigenvalues --- 0.40746 0.40940 0.41326 0.41777 0.42440 Eigenvalues --- 0.43161 0.43187 0.43372 0.43446 0.43903 Eigenvalues --- 0.44324 0.44361 0.44535 0.44906 0.45035 Eigenvalues --- 0.45482 0.45783 0.45898 0.46204 0.46428 Eigenvalues --- 0.46774 0.47804 0.50082 0.51315 0.52256 Eigenvalues --- 0.52941 0.54163 0.55781 0.56485 0.56976 Eigenvalues --- 0.57569 0.57611 0.57734 0.57880 0.58018 Eigenvalues --- 0.58223 0.60488 0.64024 0.73762 0.86508 Eigenvalues --- 0.91276 0.97446 0.98182 0.99163 1.01532 Eigenvalues --- 1.74022 2.65563 4.96067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-1.70047992D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.36D-05 SmlDif= 1.00D-05 RMS Error= 0.9583661013D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.12341 0.26976 -0.53267 -0.12038 0.25988 Iteration 1 RMS(Cart)= 0.00453107 RMS(Int)= 0.00002021 Iteration 2 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 ITry= 1 IFail=0 DXMaxC= 4.69D-02 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53575 -0.00001 -0.00006 0.00001 -0.00005 2.53570 R2 2.57813 -0.00002 0.00014 0.00007 0.00021 2.57834 R3 2.83092 -0.00005 -0.00007 -0.00012 -0.00019 2.83073 R4 2.89585 -0.00007 -0.00006 -0.00010 -0.00016 2.89569 R5 2.06431 -0.00001 -0.00003 0.00003 -0.00001 2.06430 R6 2.75505 -0.00007 -0.00034 -0.00007 -0.00040 2.75465 R7 2.62363 -0.00004 0.00036 -0.00018 0.00018 2.62381 R8 2.89739 0.00006 0.00002 0.00007 0.00009 2.89748 R9 2.08086 -0.00002 0.00000 -0.00006 -0.00006 2.08080 R10 2.66798 0.00005 0.00009 0.00007 0.00016 2.66814 R11 2.83454 0.00003 0.00000 0.00003 0.00003 2.83456 R12 2.07591 0.00001 0.00000 0.00000 0.00000 2.07590 R13 2.70156 -0.00008 0.00001 -0.00010 -0.00009 2.70148 R14 2.04492 -0.00002 0.00005 -0.00002 0.00003 2.04495 R15 2.71656 0.00026 0.00026 0.00028 0.00054 2.71710 R16 1.83698 -0.00002 -0.00007 0.00000 -0.00007 1.83691 R17 1.83588 0.00000 0.00000 0.00002 0.00001 1.83589 R18 2.52035 0.00002 -0.00007 0.00005 -0.00002 2.52033 R19 2.31625 0.00012 0.00003 -0.00001 0.00002 2.31627 R20 2.73114 0.00009 -0.00009 0.00015 0.00005 2.73120 R21 2.06417 -0.00002 0.00003 -0.00003 0.00000 2.06418 R22 2.06099 -0.00001 -0.00003 -0.00002 -0.00005 2.06095 R23 2.06113 0.00000 0.00003 0.00000 0.00003 2.06115 R24 2.89899 0.00007 0.00007 0.00003 0.00010 2.89909 R25 2.07573 -0.00002 0.00004 -0.00007 -0.00004 2.07569 R26 2.68118 0.00000 -0.00001 -0.00004 -0.00005 2.68112 R27 2.88671 -0.00005 0.00013 -0.00005 0.00008 2.88680 R28 2.95457 -0.00009 -0.00042 -0.00001 -0.00043 2.95414 R29 2.06196 -0.00005 0.00003 -0.00010 -0.00007 2.06189 R30 2.70058 0.00014 0.00056 0.00012 0.00068 2.70126 R31 2.64449 -0.00006 -0.00059 -0.00014 -0.00073 2.64377 R32 2.93278 0.00001 0.00001 -0.00009 -0.00008 2.93270 R33 2.07948 0.00001 -0.00004 0.00002 -0.00002 2.07946 R34 2.67409 0.00003 0.00029 -0.00001 0.00027 2.67436 R35 2.89591 0.00003 -0.00007 -0.00009 -0.00016 2.89575 R36 2.07785 0.00001 0.00002 0.00006 0.00007 2.07792 R37 2.67989 -0.00001 -0.00003 -0.00006 -0.00009 2.67979 R38 2.06491 -0.00002 0.00002 -0.00007 -0.00004 2.06487 R39 2.71221 0.00013 0.00035 0.00017 0.00052 2.71274 R40 1.85274 0.00008 0.00001 0.00009 0.00009 1.85283 R41 1.83457 0.00002 0.00002 0.00004 0.00006 1.83463 R42 2.55202 0.00002 -0.00012 0.00005 -0.00007 2.55195 R43 2.28155 0.00004 0.00004 0.00001 0.00006 2.28161 R44 2.73853 0.00010 -0.00005 0.00020 0.00015 2.73868 R45 2.91557 -0.00008 -0.00010 -0.00013 -0.00023 2.91533 R46 2.08297 0.00001 0.00003 0.00001 0.00004 2.08301 R47 2.69099 0.00001 -0.00019 -0.00002 -0.00020 2.69079 R48 2.89191 -0.00004 0.00006 -0.00005 0.00001 2.89192 R49 2.90823 -0.00001 0.00015 -0.00001 0.00014 2.90837 R50 2.05379 -0.00001 -0.00002 0.00000 -0.00001 2.05378 R51 2.73394 -0.00004 -0.00012 -0.00012 -0.00024 2.73370 R52 2.65648 0.00005 0.00005 -0.00005 0.00001 2.65649 R53 2.94927 0.00001 -0.00004 0.00007 0.00003 2.94930 R54 2.07970 -0.00001 -0.00001 -0.00004 -0.00005 2.07965 R55 2.68143 0.00001 0.00000 -0.00003 -0.00003 2.68140 R56 2.90307 -0.00001 -0.00023 -0.00004 -0.00027 2.90279 R57 2.07412 0.00000 0.00000 -0.00004 -0.00004 2.07408 R58 2.69542 0.00000 0.00016 0.00005 0.00021 2.69562 R59 2.05903 -0.00001 -0.00001 -0.00004 -0.00005 2.05898 R60 2.71273 -0.00003 0.00016 -0.00028 -0.00012 2.71261 R61 1.83959 0.00002 0.00001 0.00007 0.00008 1.83966 R62 1.83338 0.00001 -0.00001 0.00002 0.00001 1.83339 R63 2.58178 0.00005 0.00024 0.00006 0.00030 2.58208 R64 2.27733 0.00002 -0.00008 -0.00004 -0.00012 2.27721 R65 6.47104 0.00001 0.00078 0.00071 0.00149 6.47253 R66 2.74076 -0.00005 -0.00001 -0.00008 -0.00008 2.74067 R67 2.06695 0.00000 -0.00001 0.00000 -0.00001 2.06694 R68 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R69 2.06131 0.00001 0.00006 0.00003 0.00009 2.06139 R70 2.90433 -0.00006 -0.00009 -0.00020 -0.00029 2.90404 R71 2.08040 0.00000 0.00008 -0.00002 0.00005 2.08045 R72 2.69760 0.00005 -0.00001 0.00019 0.00018 2.69778 R73 2.89417 0.00001 0.00007 0.00014 0.00021 2.89438 R74 2.89974 -0.00001 0.00001 0.00002 0.00003 2.89977 R75 2.07034 0.00000 0.00000 -0.00002 -0.00002 2.07032 R76 2.66715 -0.00003 -0.00006 0.00002 -0.00005 2.66711 R77 2.67290 0.00005 0.00008 0.00001 0.00008 2.67298 R78 2.90345 0.00001 -0.00001 0.00017 0.00016 2.90361 R79 2.06065 -0.00001 0.00004 -0.00002 0.00002 2.06068 R80 2.69321 0.00004 0.00000 0.00004 0.00005 2.69326 R81 2.90915 -0.00002 -0.00006 0.00003 -0.00003 2.90913 R82 2.07514 0.00000 0.00002 -0.00003 -0.00002 2.07513 R83 2.69006 -0.00012 0.00008 -0.00010 -0.00002 2.69003 R84 2.07136 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D144 -0.90834 -0.00001 0.00075 0.00080 0.00155 -0.90678 D145 -2.98941 -0.00001 0.00079 0.00092 0.00171 -2.98770 D146 1.18102 -0.00001 0.00082 0.00113 0.00195 1.18297 D147 -2.94966 0.00000 0.00051 0.00137 0.00188 -2.94777 D148 1.25246 0.00001 0.00055 0.00149 0.00203 1.25449 D149 -0.86029 0.00001 0.00058 0.00169 0.00228 -0.85802 D150 0.36333 0.00000 -0.00076 0.00007 -0.00069 0.36264 D151 -1.76501 0.00001 -0.00071 -0.00025 -0.00096 -1.76597 D152 2.44419 0.00002 -0.00057 -0.00030 -0.00087 2.44331 D153 -2.24221 0.00005 0.00096 0.00214 0.00310 -2.23912 D154 -0.11642 0.00003 0.00080 0.00207 0.00287 -0.11356 D155 1.92449 0.00002 0.00063 0.00216 0.00279 1.92728 D156 0.29816 0.00002 -0.00032 -0.00119 -0.00151 0.29665 D157 2.34542 0.00001 -0.00028 -0.00116 -0.00144 2.34398 D158 -1.81407 0.00001 -0.00037 -0.00119 -0.00156 -1.81563 D159 2.36183 0.00001 -0.00031 -0.00135 -0.00166 2.36017 D160 -1.87409 0.00000 -0.00027 -0.00131 -0.00159 -1.87568 D161 0.24960 0.00000 -0.00036 -0.00135 -0.00171 0.24790 D162 -1.82487 0.00001 -0.00040 -0.00137 -0.00176 -1.82663 D163 0.22239 0.00000 -0.00036 -0.00133 -0.00169 0.22070 D164 2.34608 0.00001 -0.00045 -0.00136 -0.00181 2.34427 D165 0.88369 0.00000 0.00076 0.00157 0.00233 0.88601 D166 3.03258 -0.00002 0.00092 0.00179 0.00271 3.03529 D167 -1.18353 0.00000 0.00079 0.00181 0.00259 -1.18094 D168 -1.31531 0.00002 0.00017 0.00067 0.00085 -1.31446 D169 0.71549 -0.00002 -0.00009 0.00081 0.00072 0.71621 D170 2.83664 0.00000 0.00031 0.00077 0.00108 2.83772 D171 2.94398 0.00002 0.00020 0.00060 0.00080 2.94478 D172 -1.30841 -0.00002 -0.00007 0.00074 0.00067 -1.30774 D173 0.81274 0.00000 0.00034 0.00070 0.00104 0.81378 D174 0.85523 0.00002 0.00021 0.00063 0.00084 0.85607 D175 2.88603 -0.00002 -0.00005 0.00077 0.00072 2.88675 D176 -1.27601 0.00000 0.00035 0.00073 0.00108 -1.27493 D177 -1.35681 0.00000 -0.00194 -0.00039 -0.00233 -1.35914 D178 2.78175 0.00000 -0.00197 -0.00039 -0.00235 2.77940 D179 0.72076 0.00001 -0.00202 -0.00038 -0.00240 0.71836 D180 -3.11296 0.00003 0.00002 -0.00076 -0.00074 -3.11370 D181 -1.05941 0.00005 -0.00009 -0.00087 -0.00096 -1.06037 D182 1.11003 0.00003 0.00006 -0.00103 -0.00097 1.10906 D183 0.94008 -0.00001 0.00334 0.00010 0.00344 0.94352 D184 -2.22398 0.00001 0.00344 0.00038 0.00382 -2.22016 D185 2.19285 -0.00006 0.00201 -0.00085 0.00116 2.19401 D186 1.28577 -0.00002 -0.00141 -0.00251 -0.00391 1.28186 D187 -2.94776 -0.00002 -0.00121 -0.00263 -0.00384 -2.95160 D188 -0.85841 -0.00003 -0.00153 -0.00261 -0.00414 -0.86255 D189 -3.04437 -0.00002 0.00011 -0.00104 -0.00094 -3.04531 D190 1.10507 0.00001 0.00020 -0.00068 -0.00048 1.10459 D191 -0.97945 0.00000 -0.00002 -0.00072 -0.00074 -0.98019 D192 1.13148 -0.00001 0.00003 -0.00090 -0.00086 1.13062 D193 -1.00227 0.00002 0.00013 -0.00054 -0.00041 -1.00267 D194 -3.08679 0.00001 -0.00009 -0.00057 -0.00066 -3.08745 D195 -1.01121 -0.00001 0.00043 -0.00022 0.00021 -1.01101 D196 3.13823 0.00002 0.00053 0.00014 0.00066 3.13889 D197 1.05371 0.00001 0.00031 0.00010 0.00041 1.05411 D198 0.98379 -0.00002 -0.00036 0.00016 -0.00020 0.98359 D199 -1.10481 0.00000 -0.00044 0.00005 -0.00039 -1.10521 D200 3.14088 0.00000 -0.00029 0.00023 -0.00006 3.14082 D201 2.68778 0.00001 0.00693 0.00660 0.01354 2.70132 D202 -0.50714 0.00000 0.00669 0.00654 0.01323 -0.49391 D203 -1.54898 0.00001 0.00718 0.00739 0.01457 -1.53440 D204 1.53928 0.00000 0.00694 0.00733 0.01427 1.55355 D205 0.52208 0.00001 0.00697 0.00695 0.01392 0.53600 D206 -2.67284 0.00000 0.00673 0.00689 0.01361 -2.65923 D207 2.99078 0.00000 0.00003 -0.00085 -0.00082 2.98996 D208 0.93588 0.00000 0.00003 -0.00100 -0.00097 0.93491 D209 -1.10121 -0.00001 -0.00005 -0.00096 -0.00101 -1.10222 D210 0.96611 0.00000 -0.00003 -0.00080 -0.00083 0.96528 D211 -1.08880 0.00000 -0.00003 -0.00095 -0.00097 -1.08977 D212 -3.12589 -0.00001 -0.00010 -0.00091 -0.00102 -3.12690 D213 -1.19010 -0.00002 0.00003 -0.00112 -0.00109 -1.19119 D214 3.03818 -0.00002 0.00003 -0.00126 -0.00123 3.03695 D215 1.00109 -0.00003 -0.00005 -0.00123 -0.00128 0.99981 D216 -0.95103 0.00001 0.00032 0.00050 0.00082 -0.95021 D217 -3.04539 0.00001 0.00025 0.00054 0.00079 -3.04460 D218 1.12692 0.00002 0.00030 0.00075 0.00105 1.12798 D219 -2.96800 0.00000 -0.00001 0.00006 0.00005 -2.96795 D220 -0.86427 -0.00001 0.00004 -0.00013 -0.00010 -0.86436 D221 1.18149 0.00000 -0.00001 -0.00029 -0.00030 1.18118 D222 -1.03522 0.00000 -0.00022 0.00050 0.00028 -1.03494 D223 0.99057 0.00001 -0.00014 0.00071 0.00056 0.99114 D224 3.10900 0.00004 -0.00026 0.00078 0.00052 3.10952 D225 1.01651 -0.00002 -0.00021 0.00053 0.00032 1.01683 D226 3.04230 0.00000 -0.00013 0.00074 0.00060 3.04290 D227 -1.12246 0.00002 -0.00025 0.00081 0.00056 -1.12190 D228 3.06046 -0.00001 -0.00015 0.00052 0.00038 3.06083 D229 -1.19694 0.00001 -0.00007 0.00073 0.00066 -1.19628 D230 0.92149 0.00003 -0.00018 0.00080 0.00062 0.92211 D231 -0.80269 0.00002 0.00033 0.00042 0.00074 -0.80194 D232 1.35546 0.00001 0.00022 0.00053 0.00076 1.35621 D233 -2.86040 0.00002 0.00026 0.00054 0.00081 -2.85960 D234 -1.00118 -0.00002 0.00031 0.00022 0.00053 -1.00066 D235 1.04095 0.00000 0.00017 0.00020 0.00037 1.04132 D236 3.11634 0.00000 0.00030 0.00029 0.00059 3.11693 D237 -3.05247 -0.00002 0.00030 0.00009 0.00039 -3.05208 D238 -1.01033 0.00001 0.00016 0.00007 0.00023 -1.01010 D239 1.06506 0.00001 0.00029 0.00016 0.00045 1.06551 D240 1.14822 -0.00002 0.00032 0.00008 0.00040 1.14862 D241 -3.09283 0.00001 0.00017 0.00007 0.00024 -3.09259 D242 -1.01744 0.00001 0.00031 0.00016 0.00046 -1.01698 D243 -1.53023 0.00001 0.00185 0.00247 0.00432 -1.52591 D244 2.64007 0.00003 0.00186 0.00264 0.00450 2.64457 D245 0.58492 0.00003 0.00177 0.00255 0.00433 0.58925 D246 3.09189 -0.00001 -0.00003 0.00032 0.00029 3.09218 D247 0.00539 0.00000 0.00020 0.00036 0.00056 0.00595 D248 1.06450 0.00001 0.00054 0.00052 0.00105 1.06555 D249 -3.13263 0.00000 0.00047 0.00044 0.00091 -3.13173 D250 -1.04348 0.00001 0.00048 0.00050 0.00098 -1.04251 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000052 0.000300 YES Maximum Displacement 0.046921 0.001800 NO RMS Displacement 0.004527 0.001200 NO Predicted change in Energy=-2.322411D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:22:10 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363911 0.033253 2.118931 2 6 0 -4.450112 -0.471777 0.032440 3 6 0 -5.746015 0.031182 0.677202 4 6 0 -5.809890 -0.383823 2.151867 5 6 0 -4.492323 -0.136705 2.824849 6 1 0 -6.577080 -0.442717 0.132047 7 1 0 -6.585640 0.225867 2.634816 8 1 0 -4.470018 -0.106391 3.906336 9 1 0 -4.416491 -1.563639 0.033446 10 8 0 -3.285054 0.020894 0.756868 11 8 0 -4.404478 0.072527 -1.244068 12 8 0 -5.821796 1.440189 0.627494 13 1 0 -5.661751 1.696399 -0.296427 14 8 0 -6.085079 -1.779989 2.288364 15 1 0 -7.031734 -1.918365 2.119444 16 6 0 -2.038643 0.389923 2.719207 17 8 0 -1.659199 -0.085975 3.905923 18 8 0 -1.271449 1.148517 2.137546 19 6 0 -2.223793 -1.241721 4.564967 20 1 0 -2.911890 -0.913511 5.347242 21 1 0 -2.738176 -1.895952 3.860117 22 1 0 -1.376925 -1.757518 5.019308 23 6 0 -2.532291 0.165920 -2.796916 24 6 0 -1.317632 -1.296560 -1.222315 25 6 0 -2.214775 -2.477641 -1.716253 26 6 0 -3.543736 -2.053563 -2.396300 27 6 0 -3.832862 -0.548767 -2.407940 28 1 0 -2.199895 -0.221932 -3.769330 29 1 0 -2.474153 -3.032547 -0.802091 30 1 0 -3.393233 -2.299850 -3.457330 31 1 0 -4.565271 -0.355422 -3.195435 32 1 0 -1.534939 -1.154094 -0.162600 33 8 0 -1.512829 -0.016161 -1.827119 34 8 0 0.048429 -1.598396 -1.228248 35 8 0 -1.563146 -3.335041 -2.634443 36 1 0 -0.762203 -3.707903 -2.209240 37 8 0 -4.677923 -2.736696 -1.888447 38 1 0 -4.597877 -3.672392 -2.134626 39 6 0 -2.808250 1.650301 -3.029523 40 8 0 -2.083382 2.492096 -2.261659 41 8 0 -3.617853 2.013838 -3.848143 42 6 0 1.680859 -0.410710 -2.602738 43 6 0 2.615936 -1.060045 -0.456878 44 6 0 2.978111 -2.340152 -1.230709 45 6 0 1.836946 -2.813825 -2.184216 46 6 0 0.826375 -1.683740 -2.431672 47 1 0 2.532011 -0.673596 -3.251938 48 1 0 3.157480 -3.125994 -0.481450 49 1 0 2.320264 -3.057951 -3.138908 50 1 0 0.206997 -1.875834 -3.307242 51 1 0 1.832373 -1.268247 0.266894 52 8 0 2.156736 0.001612 -1.325619 53 8 0 3.765558 -0.556977 0.176706 54 8 0 4.128358 -2.124751 -2.033149 55 1 0 4.801388 -1.737387 -1.446040 56 8 0 1.112869 -3.936222 -1.683483 57 1 0 1.642668 -4.735700 -1.829803 58 6 0 0.956014 0.739261 -3.305666 59 8 0 1.246937 2.010716 -2.898536 60 8 0 0.140160 0.543058 -4.170553 61 6 0 2.633119 2.437013 -2.886531 62 1 0 2.964961 2.596073 -3.916543 63 1 0 2.646352 3.387646 -2.352011 64 1 0 3.270829 1.712461 -2.378311 65 6 0 5.065044 0.296533 1.971319 66 6 0 4.376696 2.555883 1.539116 67 6 0 2.965268 2.082196 1.167417 68 6 0 2.641833 0.798686 1.947733 69 6 0 3.689940 -0.267421 1.580616 70 1 0 5.075155 0.436634 3.063247 71 1 0 2.955410 1.849328 0.102155 72 1 0 2.747627 0.994000 3.023142 73 1 0 3.502829 -1.190946 2.140616 74 1 0 4.699978 3.378052 0.891208 75 8 0 5.333108 1.540478 1.324172 76 8 0 4.297013 2.975767 2.887489 77 1 0 5.122600 3.430090 3.121706 78 8 0 1.986873 3.100569 1.359463 79 1 0 2.156764 3.500156 2.230992 80 8 0 1.325028 0.330533 1.677142 81 1 0 0.680873 0.750191 2.277899 82 6 0 6.181807 -0.700037 1.646350 83 8 0 7.356533 -0.098189 1.455615 84 8 0 6.000470 -1.899094 1.630770 85 6 0 8.473702 -0.978681 1.207204 86 1 0 8.301963 -1.561484 0.299172 87 1 0 9.335241 -0.323020 1.087761 88 1 0 8.615427 -1.658620 2.050420 89 6 0 -2.316349 3.895385 -2.538820 90 1 0 -1.664612 4.442187 -1.856456 91 1 0 -2.061728 4.118295 -3.576414 92 1 0 -3.362669 4.147404 -2.356431 93 19 0 -0.175968 1.790504 -0.248720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804419 0.0376701 0.0345291 Leave Link 202 at Thu Oct 23 14:22:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9443.7759473346 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:22:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:22:13 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:22:14 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000069 -0.000359 -0.000743 Rot= 1.000000 0.000019 -0.000034 0.000026 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84308294653 Leave Link 401 at Thu Oct 23 14:22:34 2014, MaxMem= 1048576000 cpu: 162.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07320430430 DIIS: error= 4.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07320430430 IErMin= 1 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=3.70D-03 OVMax= 4.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -3496.07346734824 Delta-E= -0.000263043949 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07346734824 IErMin= 2 ErrMin= 6.26D-05 ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-01 0.107D+01 Coeff: -0.742D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=3.89D-04 DE=-2.63D-04 OVMax= 5.42D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 1.08D+00 E= -3496.07347024258 Delta-E= -0.000002894338 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07347024258 IErMin= 3 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.452D+00 0.585D+00 Coeff: -0.367D-01 0.452D+00 0.585D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.41D-04 DE=-2.89D-06 OVMax= 2.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.09D+00 5.40D-01 E= -3496.07347070335 Delta-E= -0.000000460772 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07347070335 IErMin= 4 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.151D+00 0.400D+00 0.463D+00 Coeff: -0.132D-01 0.151D+00 0.400D+00 0.463D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.21D-07 MaxDP=9.20D-05 DE=-4.61D-07 OVMax= 1.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.45D-07 CP: 1.00D+00 1.09D+00 6.95D-01 5.86D-01 E= -3496.07347104283 Delta-E= -0.000000339473 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07347104283 IErMin= 5 ErrMin= 7.80D-06 ErrMax= 7.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-02 0.533D-01 0.198D+00 0.277D+00 0.477D+00 Coeff: -0.503D-02 0.533D-01 0.198D+00 0.277D+00 0.477D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.52D-05 DE=-3.39D-07 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.09D+00 7.08D-01 6.31D-01 6.02D-01 E= -3496.07347106240 Delta-E= -0.000000019574 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07347106240 IErMin= 6 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.109D-01 0.147D-01 0.473D-01 0.287D+00 0.661D+00 Coeff: 0.564D-03-0.109D-01 0.147D-01 0.473D-01 0.287D+00 0.661D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=5.46D-06 DE=-1.96D-08 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.09D+00 7.16D-01 6.40D-01 7.10D-01 CP: 6.86D-01 E= -3496.07347106471 Delta-E= -0.000000002312 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07347106471 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-03-0.943D-02-0.401D-02 0.940D-02 0.126D+00 0.360D+00 Coeff-Com: 0.518D+00 Coeff: 0.619D-03-0.943D-02-0.401D-02 0.940D-02 0.126D+00 0.360D+00 Coeff: 0.518D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.95D-06 DE=-2.31D-09 OVMax= 2.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.09D+00 7.15D-01 6.44D-01 7.18D-01 CP: 7.40D-01 6.54D-01 E= -3496.07347106476 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07347106476 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.361D-02-0.394D-02-0.875D-03 0.309D-01 0.109D+00 Coeff-Com: 0.280D+00 0.588D+00 Coeff: 0.256D-03-0.361D-02-0.394D-02-0.875D-03 0.309D-01 0.109D+00 Coeff: 0.280D+00 0.588D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=1.15D-06 DE=-4.55D-11 OVMax= 1.35D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.08D-09 CP: 1.00D+00 1.09D+00 7.15D-01 6.45D-01 7.22D-01 CP: 7.47D-01 7.13D-01 7.53D-01 E= -3496.07347106526 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07347106526 IErMin= 9 ErrMin= 6.49D-08 ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-04-0.523D-03-0.165D-02-0.213D-02-0.283D-02 0.485D-02 Coeff-Com: 0.874D-01 0.384D+00 0.531D+00 Coeff: 0.473D-04-0.523D-03-0.165D-02-0.213D-02-0.283D-02 0.485D-02 Coeff: 0.874D-01 0.384D+00 0.531D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=5.16D-07 DE=-4.98D-10 OVMax= 6.39D-07 SCF Done: E(RB3LYP) = -3496.07347107 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0075 KE= 3.470014864786D+03 PE=-2.705950678458D+04 EE= 1.064964250140D+04 Leave Link 502 at Thu Oct 23 14:27:01 2014, MaxMem= 1048576000 cpu: 2128.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:27:02 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:27:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:28:38 2014, MaxMem= 1048576000 cpu: 770.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.64283659D-01 6.28092525D-02 1.65992693D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001019 0.000006771 -0.000038157 2 6 -0.000070071 0.000089823 -0.000050043 3 6 0.000016434 0.000030600 -0.000018426 4 6 -0.000015740 -0.000092770 0.000013773 5 6 0.000018454 -0.000001166 0.000006724 6 1 0.000002567 -0.000011807 -0.000005450 7 1 0.000004993 0.000017142 0.000005762 8 1 -0.000018597 -0.000004085 -0.000014595 9 1 -0.000010433 -0.000016103 0.000024845 10 8 -0.000010041 0.000014966 0.000032522 11 8 0.000102234 -0.000057028 0.000103441 12 8 0.000007401 -0.000014293 0.000012925 13 1 -0.000007390 -0.000001379 -0.000018774 14 8 -0.000000045 0.000066633 -0.000014337 15 1 0.000002994 -0.000004553 0.000009272 16 6 0.000015035 -0.000069735 -0.000007415 17 8 0.000026957 0.000091800 0.000001261 18 8 0.000018866 0.000057560 -0.000046486 19 6 -0.000059396 -0.000077696 0.000071162 20 1 0.000027890 0.000010288 -0.000012169 21 1 0.000010851 0.000008364 -0.000004910 22 1 0.000001733 -0.000000258 -0.000009582 23 6 0.000023146 0.000032864 -0.000069123 24 6 -0.000107753 0.000008146 0.000000430 25 6 0.000065506 -0.000060309 -0.000101926 26 6 -0.000012747 0.000043787 0.000061148 27 6 -0.000049404 -0.000029128 -0.000088475 28 1 -0.000003269 -0.000006868 0.000003671 29 1 0.000001922 -0.000001215 0.000019742 30 1 -0.000000900 -0.000001365 -0.000004868 31 1 -0.000012050 0.000003911 0.000019995 32 1 -0.000000485 -0.000016710 0.000004306 33 8 -0.000014362 0.000018679 0.000021502 34 8 0.000055584 -0.000026984 0.000052926 35 8 -0.000052116 0.000032244 0.000048565 36 1 0.000037976 -0.000037509 0.000009572 37 8 0.000034185 -0.000029744 -0.000032209 38 1 -0.000013740 -0.000000883 0.000017624 39 6 -0.000027062 -0.000008471 -0.000003741 40 8 0.000044444 -0.000064293 0.000023994 41 8 0.000010330 -0.000021667 0.000002054 42 6 -0.000055331 -0.000045318 -0.000010294 43 6 -0.000058179 -0.000030090 -0.000035251 44 6 0.000033581 -0.000002226 -0.000006363 45 6 0.000001769 -0.000041927 0.000010677 46 6 0.000031222 0.000027192 -0.000026357 47 1 0.000005065 0.000014425 -0.000004355 48 1 0.000000918 -0.000002180 0.000005398 49 1 -0.000014747 0.000004450 -0.000011344 50 1 -0.000001767 0.000006687 -0.000000706 51 1 0.000009214 0.000001480 -0.000013561 52 8 0.000065267 0.000029733 0.000014947 53 8 0.000018997 0.000062368 0.000102962 54 8 -0.000024819 -0.000023146 -0.000009955 55 1 -0.000005645 0.000014081 0.000007071 56 8 -0.000010028 0.000036072 -0.000034436 57 1 0.000008073 -0.000007381 0.000027944 58 6 -0.000047529 0.000010106 0.000065806 59 8 0.000067844 0.000008952 -0.000024908 60 8 -0.000010561 -0.000036647 -0.000043814 61 6 -0.000038629 -0.000004872 0.000028485 62 1 0.000012508 -0.000003059 -0.000001258 63 1 -0.000009052 0.000014458 -0.000021286 64 1 0.000000033 -0.000009367 0.000000458 65 6 -0.000030876 -0.000075491 0.000032174 66 6 0.000029548 -0.000044065 -0.000029568 67 6 0.000018445 0.000009743 0.000016153 68 6 -0.000111699 0.000021114 -0.000025441 69 6 0.000057660 -0.000020480 -0.000092220 70 1 -0.000002730 0.000009533 -0.000011720 71 1 0.000013785 0.000000601 0.000002914 72 1 0.000004453 0.000008963 0.000010583 73 1 -0.000002933 -0.000000764 0.000021351 74 1 -0.000007758 0.000006247 -0.000013209 75 8 -0.000010347 0.000090259 -0.000008510 76 8 -0.000014103 0.000001955 0.000020299 77 1 0.000002429 -0.000003502 -0.000002755 78 8 -0.000037080 -0.000033780 0.000011557 79 1 0.000019303 0.000021791 -0.000012121 80 8 0.000086713 -0.000021900 0.000034221 81 1 -0.000034993 0.000052049 0.000000884 82 6 -0.000025289 -0.000019735 -0.000000148 83 8 0.000005895 0.000037311 -0.000002222 84 8 -0.000004309 0.000013747 0.000003291 85 6 0.000027518 -0.000026460 0.000002030 86 1 -0.000002262 0.000004606 0.000001032 87 1 -0.000003392 0.000007034 0.000001219 88 1 -0.000003936 0.000005219 -0.000001087 89 6 -0.000015006 0.000097111 -0.000025989 90 1 -0.000015292 -0.000012179 -0.000000104 91 1 0.000005927 -0.000016021 0.000002495 92 1 0.000006703 -0.000005622 -0.000001879 93 19 0.000022540 -0.000008637 0.000020380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111699 RMS 0.000034027 Leave Link 716 at Thu Oct 23 14:28:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133531 RMS 0.000026158 Search for a local minimum. Step number 81 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26158D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 DE= -2.40D-06 DEPred=-2.32D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 3.1423D+00 1.2463D-01 Trust test= 1.03D+00 RLast= 4.15D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 1 ITU= 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00042 0.00188 0.00276 0.00314 0.00347 Eigenvalues --- 0.00373 0.00403 0.00428 0.00500 0.00562 Eigenvalues --- 0.00629 0.00649 0.00758 0.00837 0.01018 Eigenvalues --- 0.01129 0.01168 0.01191 0.01314 0.01404 Eigenvalues --- 0.01501 0.01518 0.01537 0.01559 0.01585 Eigenvalues --- 0.01599 0.01625 0.01711 0.01759 0.01800 Eigenvalues --- 0.01923 0.02071 0.02097 0.02169 0.02235 Eigenvalues --- 0.02458 0.02560 0.02790 0.02820 0.03042 Eigenvalues --- 0.03226 0.03518 0.03570 0.03626 0.03774 Eigenvalues --- 0.03844 0.04071 0.04085 0.04244 0.04356 Eigenvalues --- 0.04439 0.04482 0.04532 0.04592 0.04760 Eigenvalues --- 0.04840 0.04906 0.04953 0.05004 0.05089 Eigenvalues --- 0.05145 0.05294 0.05353 0.05395 0.05448 Eigenvalues --- 0.05563 0.05707 0.05749 0.05871 0.05974 Eigenvalues --- 0.06036 0.06106 0.06226 0.06342 0.06425 Eigenvalues --- 0.06538 0.06554 0.06599 0.06695 0.06799 Eigenvalues --- 0.06894 0.07083 0.07206 0.07393 0.07461 Eigenvalues --- 0.07541 0.07695 0.07749 0.07798 0.07930 Eigenvalues --- 0.08247 0.08445 0.08566 0.09030 0.09145 Eigenvalues --- 0.09596 0.09916 0.10076 0.10223 0.10294 Eigenvalues --- 0.10324 0.10340 0.10385 0.10617 0.10780 Eigenvalues --- 0.10782 0.10826 0.10957 0.11656 0.12008 Eigenvalues --- 0.12450 0.13380 0.13711 0.14696 0.15039 Eigenvalues --- 0.15103 0.15298 0.15659 0.15690 0.15865 Eigenvalues --- 0.15909 0.15941 0.15981 0.15993 0.16000 Eigenvalues --- 0.16009 0.16014 0.16017 0.16024 0.16028 Eigenvalues --- 0.16075 0.16091 0.16116 0.16153 0.16261 Eigenvalues --- 0.16413 0.16582 0.16687 0.16740 0.17149 Eigenvalues --- 0.17531 0.17776 0.18174 0.18667 0.18992 Eigenvalues --- 0.19129 0.19589 0.19855 0.19994 0.20136 Eigenvalues --- 0.20972 0.21402 0.21786 0.22135 0.22603 Eigenvalues --- 0.23295 0.23458 0.23678 0.23911 0.24332 Eigenvalues --- 0.24474 0.24893 0.24936 0.25014 0.25033 Eigenvalues --- 0.25219 0.25443 0.25653 0.25924 0.26007 Eigenvalues --- 0.26255 0.26474 0.26536 0.26634 0.26897 Eigenvalues --- 0.27027 0.27250 0.27839 0.28476 0.28626 Eigenvalues --- 0.28936 0.29381 0.29854 0.30018 0.30988 Eigenvalues --- 0.31311 0.31322 0.31435 0.31486 0.31518 Eigenvalues --- 0.31543 0.31637 0.31667 0.31723 0.31739 Eigenvalues --- 0.31836 0.31848 0.31951 0.31972 0.32016 Eigenvalues --- 0.32066 0.32083 0.32141 0.32749 0.33296 Eigenvalues --- 0.33375 0.33561 0.33784 0.33971 0.34070 Eigenvalues --- 0.34164 0.34188 0.34211 0.34228 0.34239 Eigenvalues --- 0.34373 0.34391 0.34461 0.35147 0.36584 Eigenvalues --- 0.37291 0.38776 0.39248 0.39733 0.40038 Eigenvalues --- 0.40271 0.40831 0.41322 0.41773 0.42518 Eigenvalues --- 0.43168 0.43227 0.43337 0.43452 0.43898 Eigenvalues --- 0.44106 0.44335 0.44562 0.44768 0.45094 Eigenvalues --- 0.45584 0.45730 0.45839 0.46120 0.46338 Eigenvalues --- 0.46554 0.47865 0.49890 0.51303 0.52238 Eigenvalues --- 0.52956 0.54177 0.55668 0.56484 0.56951 Eigenvalues --- 0.57572 0.57645 0.57775 0.57882 0.58018 Eigenvalues --- 0.58223 0.60230 0.63836 0.73247 0.84449 Eigenvalues --- 0.92814 0.97444 0.98070 0.99818 1.01739 Eigenvalues --- 1.74195 2.57334 5.10946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-4.75491370D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.53D-06 SmlDif= 1.00D-05 RMS Error= 0.5528450362D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.05312 0.11572 -0.27824 -0.16248 0.27187 Iteration 1 RMS(Cart)= 0.00134502 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ITry= 1 IFail=0 DXMaxC= 5.36D-03 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53570 0.00002 -0.00001 0.00001 0.00000 2.53570 R2 2.57834 -0.00007 -0.00001 -0.00005 -0.00006 2.57828 R3 2.83073 0.00003 0.00002 -0.00001 0.00001 2.83075 R4 2.89569 -0.00004 -0.00013 0.00000 -0.00013 2.89556 R5 2.06430 0.00002 0.00002 0.00003 0.00005 2.06435 R6 2.75465 -0.00002 -0.00021 0.00006 -0.00015 2.75450 R7 2.62381 -0.00008 0.00004 -0.00011 -0.00007 2.62374 R8 2.89748 0.00003 0.00011 -0.00001 0.00010 2.89758 R9 2.08080 0.00001 0.00001 0.00000 0.00001 2.08080 R10 2.66814 -0.00001 0.00002 0.00000 0.00001 2.66815 R11 2.83456 0.00004 0.00008 -0.00003 0.00005 2.83461 R12 2.07590 0.00001 0.00002 0.00001 0.00002 2.07593 R13 2.70148 -0.00006 -0.00013 -0.00006 -0.00019 2.70128 R14 2.04495 -0.00001 -0.00001 0.00000 -0.00001 2.04494 R15 2.71710 0.00002 0.00024 0.00000 0.00024 2.71734 R16 1.83691 0.00001 -0.00003 0.00003 -0.00001 1.83691 R17 1.83589 0.00000 -0.00001 -0.00001 -0.00002 1.83587 R18 2.52033 0.00003 -0.00003 0.00001 -0.00002 2.52030 R19 2.31627 0.00007 0.00006 -0.00001 0.00005 2.31632 R20 2.73120 0.00008 0.00010 0.00012 0.00022 2.73142 R21 2.06418 -0.00002 -0.00003 -0.00003 -0.00006 2.06412 R22 2.06095 0.00000 -0.00001 -0.00002 -0.00003 2.06092 R23 2.06115 0.00000 -0.00001 0.00000 0.00000 2.06115 R24 2.89909 0.00000 0.00009 0.00005 0.00014 2.89923 R25 2.07569 0.00000 -0.00001 0.00000 -0.00001 2.07568 R26 2.68112 0.00001 -0.00001 0.00000 -0.00001 2.68112 R27 2.88680 -0.00002 0.00000 0.00001 0.00001 2.88681 R28 2.95414 -0.00001 -0.00030 0.00000 -0.00030 2.95384 R29 2.06189 0.00000 0.00001 0.00003 0.00004 2.06193 R30 2.70126 0.00003 0.00017 0.00001 0.00018 2.70144 R31 2.64377 0.00003 -0.00012 0.00007 -0.00005 2.64372 R32 2.93270 0.00000 0.00008 0.00001 0.00009 2.93279 R33 2.07946 0.00001 0.00002 0.00001 0.00003 2.07949 R34 2.67436 -0.00004 0.00002 -0.00006 -0.00004 2.67432 R35 2.89575 0.00002 0.00001 -0.00001 0.00000 2.89575 R36 2.07792 0.00001 0.00004 -0.00001 0.00003 2.07795 R37 2.67979 -0.00001 -0.00002 -0.00002 -0.00004 2.67976 R38 2.06487 0.00000 0.00001 -0.00002 -0.00001 2.06486 R39 2.71274 -0.00001 0.00016 0.00008 0.00024 2.71298 R40 1.85283 0.00005 0.00005 0.00003 0.00008 1.85292 R41 1.83463 -0.00001 -0.00001 0.00000 -0.00001 1.83462 R42 2.55195 0.00003 -0.00004 0.00003 -0.00001 2.55193 R43 2.28161 -0.00002 0.00003 -0.00003 0.00000 2.28161 R44 2.73868 0.00008 0.00013 0.00008 0.00021 2.73888 R45 2.91533 -0.00004 -0.00014 -0.00001 -0.00015 2.91518 R46 2.08301 0.00000 0.00000 0.00001 0.00001 2.08303 R47 2.69079 0.00002 0.00010 0.00003 0.00013 2.69092 R48 2.89192 -0.00003 0.00001 0.00003 0.00004 2.89196 R49 2.90837 0.00004 0.00004 0.00004 0.00007 2.90845 R50 2.05378 -0.00002 -0.00001 -0.00003 -0.00004 2.05374 R51 2.73370 -0.00001 -0.00005 -0.00001 -0.00006 2.73365 R52 2.65649 0.00005 0.00013 0.00005 0.00018 2.65666 R53 2.94930 0.00001 0.00001 0.00003 0.00004 2.94935 R54 2.07965 0.00000 0.00002 0.00000 0.00002 2.07967 R55 2.68140 -0.00002 0.00006 -0.00009 -0.00003 2.68137 R56 2.90279 -0.00002 -0.00004 -0.00004 -0.00008 2.90272 R57 2.07408 0.00000 0.00003 0.00000 0.00002 2.07410 R58 2.69562 -0.00003 -0.00007 -0.00002 -0.00009 2.69554 R59 2.05898 0.00000 -0.00001 -0.00001 -0.00002 2.05896 R60 2.71261 -0.00003 0.00021 -0.00021 0.00000 2.71261 R61 1.83966 0.00000 0.00000 0.00002 0.00002 1.83968 R62 1.83339 0.00001 0.00001 0.00000 0.00001 1.83340 R63 2.58208 0.00002 0.00005 -0.00003 0.00002 2.58210 R64 2.27721 0.00004 0.00000 0.00001 0.00002 2.27723 R65 6.47253 0.00001 -0.00118 0.00086 -0.00033 6.47220 R66 2.74067 -0.00003 -0.00009 -0.00003 -0.00011 2.74056 R67 2.06694 0.00000 -0.00001 0.00002 0.00001 2.06695 R68 2.06109 0.00000 0.00001 0.00000 0.00001 2.06110 R69 2.06139 0.00001 0.00003 -0.00001 0.00002 2.06141 R70 2.90404 -0.00003 -0.00001 -0.00008 -0.00009 2.90395 R71 2.08045 -0.00001 0.00000 -0.00003 -0.00003 2.08042 R72 2.69778 0.00005 -0.00007 0.00019 0.00012 2.69791 R73 2.89438 -0.00001 -0.00005 0.00004 -0.00001 2.89437 R74 2.89977 -0.00001 0.00002 -0.00006 -0.00004 2.89973 R75 2.07032 0.00001 0.00002 0.00000 0.00002 2.07034 R76 2.66711 -0.00004 -0.00014 -0.00003 -0.00017 2.66694 R77 2.67298 0.00002 0.00012 0.00000 0.00012 2.67311 R78 2.90361 -0.00002 -0.00001 -0.00007 -0.00009 2.90352 R79 2.06068 0.00000 -0.00002 0.00002 0.00000 2.06068 R80 2.69326 0.00000 0.00000 0.00000 -0.00001 2.69325 R81 2.90913 0.00006 -0.00001 0.00005 0.00004 2.90917 R82 2.07513 0.00001 0.00002 0.00001 0.00003 2.07516 R83 2.69003 -0.00006 -0.00008 -0.00011 -0.00019 2.68984 R84 2.07139 0.00001 -0.00002 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0.24843 D162 -1.82663 0.00000 0.00063 -0.00017 0.00046 -1.82617 D163 0.22070 0.00000 0.00054 -0.00016 0.00039 0.22109 D164 2.34427 0.00001 0.00076 -0.00011 0.00065 2.34492 D165 0.88601 -0.00001 -0.00203 0.00082 -0.00122 0.88480 D166 3.03529 -0.00001 -0.00228 0.00084 -0.00144 3.03385 D167 -1.18094 -0.00001 -0.00217 0.00086 -0.00130 -1.18224 D168 -1.31446 0.00004 -0.00025 0.00004 -0.00021 -1.31467 D169 0.71621 -0.00001 -0.00019 0.00011 -0.00008 0.71613 D170 2.83772 0.00001 -0.00018 0.00005 -0.00013 2.83760 D171 2.94478 0.00003 -0.00026 0.00002 -0.00023 2.94454 D172 -1.30774 -0.00002 -0.00020 0.00009 -0.00010 -1.30784 D173 0.81378 0.00000 -0.00019 0.00003 -0.00015 0.81362 D174 0.85607 0.00003 -0.00027 0.00006 -0.00022 0.85586 D175 2.88675 -0.00001 -0.00021 0.00013 -0.00009 2.88666 D176 -1.27493 0.00000 -0.00020 0.00006 -0.00014 -1.27507 D177 -1.35914 0.00000 0.00164 0.00010 0.00174 -1.35740 D178 2.77940 0.00002 0.00180 0.00015 0.00195 2.78135 D179 0.71836 0.00003 0.00187 0.00018 0.00205 0.72041 D180 -3.11370 -0.00001 0.00040 -0.00064 -0.00024 -3.11394 D181 -1.06037 -0.00001 0.00042 -0.00068 -0.00025 -1.06062 D182 1.10906 0.00000 0.00061 -0.00073 -0.00013 1.10894 D183 0.94352 0.00000 0.00034 -0.00084 -0.00050 0.94302 D184 -2.22016 0.00000 0.00066 -0.00075 -0.00010 -2.22026 D185 2.19401 -0.00007 0.00041 -0.00126 -0.00085 2.19316 D186 1.28186 -0.00001 0.00016 -0.00195 -0.00179 1.28007 D187 -2.95160 -0.00003 0.00022 -0.00210 -0.00188 -2.95348 D188 -0.86255 -0.00001 0.00017 -0.00198 -0.00181 -0.86436 D189 -3.04531 0.00001 0.00022 -0.00003 0.00019 -3.04512 D190 1.10459 -0.00001 0.00013 0.00005 0.00018 1.10477 D191 -0.98019 0.00000 0.00005 0.00016 0.00021 -0.97998 D192 1.13062 0.00001 0.00018 0.00002 0.00020 1.13082 D193 -1.00267 0.00000 0.00009 0.00010 0.00019 -1.00249 D194 -3.08745 0.00001 0.00001 0.00021 0.00022 -3.08723 D195 -1.01101 0.00001 -0.00020 0.00024 0.00005 -1.01096 D196 3.13889 -0.00001 -0.00029 0.00033 0.00003 3.13892 D197 1.05411 0.00000 -0.00037 0.00043 0.00007 1.05418 D198 0.98359 0.00000 -0.00042 -0.00007 -0.00049 0.98310 D199 -1.10521 0.00000 -0.00037 -0.00009 -0.00046 -1.10567 D200 3.14082 -0.00001 -0.00039 -0.00013 -0.00052 3.14030 D201 2.70132 0.00000 -0.00530 0.00370 -0.00160 2.69972 D202 -0.49391 0.00000 -0.00527 0.00374 -0.00153 -0.49544 D203 -1.53440 0.00000 -0.00566 0.00390 -0.00176 -1.53616 D204 1.55355 0.00000 -0.00564 0.00394 -0.00169 1.55185 D205 0.53600 0.00000 -0.00551 0.00380 -0.00172 0.53429 D206 -2.65923 0.00000 -0.00549 0.00384 -0.00165 -2.66088 D207 2.98996 0.00001 0.00004 0.00024 0.00028 2.99024 D208 0.93491 0.00001 -0.00004 0.00031 0.00027 0.93518 D209 -1.10222 0.00000 -0.00006 0.00018 0.00011 -1.10211 D210 0.96528 0.00001 -0.00008 0.00026 0.00017 0.96545 D211 -1.08977 0.00000 -0.00017 0.00033 0.00016 -1.08961 D212 -3.12690 -0.00001 -0.00019 0.00019 0.00000 -3.12690 D213 -1.19119 0.00001 -0.00005 0.00029 0.00023 -1.19096 D214 3.03695 0.00001 -0.00014 0.00036 0.00022 3.03717 D215 0.99981 0.00000 -0.00016 0.00022 0.00006 0.99987 D216 -0.95021 0.00001 0.00038 -0.00008 0.00031 -0.94990 D217 -3.04460 0.00001 0.00032 -0.00004 0.00028 -3.04432 D218 1.12798 0.00000 0.00031 -0.00011 0.00020 1.12818 D219 -2.96795 0.00000 0.00003 -0.00024 -0.00021 -2.96816 D220 -0.86436 -0.00001 -0.00008 -0.00023 -0.00031 -0.86468 D221 1.18118 -0.00001 -0.00005 -0.00017 -0.00022 1.18096 D222 -1.03494 0.00001 -0.00012 -0.00024 -0.00036 -1.03529 D223 0.99114 0.00000 -0.00028 -0.00012 -0.00040 0.99074 D224 3.10952 -0.00001 -0.00035 -0.00006 -0.00041 3.10912 D225 1.01683 0.00001 -0.00009 -0.00032 -0.00041 1.01641 D226 3.04290 0.00000 -0.00025 -0.00020 -0.00046 3.04244 D227 -1.12190 -0.00001 -0.00032 -0.00015 -0.00046 -1.12236 D228 3.06083 0.00000 -0.00001 -0.00030 -0.00031 3.06052 D229 -1.19628 0.00000 -0.00018 -0.00018 -0.00035 -1.19663 D230 0.92211 -0.00001 -0.00024 -0.00012 -0.00036 0.92174 D231 -0.80194 0.00002 0.00118 0.00037 0.00155 -0.80040 D232 1.35621 0.00002 0.00107 0.00032 0.00139 1.35760 D233 -2.85960 0.00002 0.00117 0.00030 0.00148 -2.85812 D234 -1.00066 0.00001 0.00020 0.00008 0.00028 -1.00038 D235 1.04132 0.00000 0.00016 0.00008 0.00024 1.04156 D236 3.11693 -0.00001 0.00010 0.00002 0.00012 3.11705 D237 -3.05208 0.00001 0.00045 0.00002 0.00047 -3.05161 D238 -1.01010 0.00001 0.00040 0.00002 0.00042 -1.00968 D239 1.06551 0.00000 0.00035 -0.00004 0.00030 1.06581 D240 1.14862 0.00001 0.00044 -0.00008 0.00036 1.14898 D241 -3.09259 0.00001 0.00039 -0.00008 0.00032 -3.09227 D242 -1.01698 0.00000 0.00034 -0.00014 0.00020 -1.01678 D243 -1.52591 0.00003 0.00004 0.00184 0.00188 -1.52403 D244 2.64457 0.00003 -0.00005 0.00199 0.00194 2.64651 D245 0.58925 0.00002 -0.00008 0.00187 0.00179 0.59103 D246 3.09218 0.00000 -0.00025 0.00022 -0.00004 3.09215 D247 0.00595 0.00000 -0.00026 0.00016 -0.00010 0.00585 D248 1.06555 0.00000 -0.00007 0.00020 0.00013 1.06568 D249 -3.13173 0.00000 -0.00004 0.00016 0.00012 -3.13161 D250 -1.04251 0.00000 -0.00004 0.00018 0.00014 -1.04237 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005358 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-7.591568D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:28:39 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362934 0.033258 2.119374 2 6 0 -4.448985 -0.471400 0.032667 3 6 0 -5.744720 0.031995 0.677261 4 6 0 -5.808958 -0.383468 2.151838 5 6 0 -4.491430 -0.136819 2.825129 6 1 0 -6.575903 -0.441502 0.131928 7 1 0 -6.584485 0.226482 2.634845 8 1 0 -4.469396 -0.106488 3.906614 9 1 0 -4.416022 -1.563309 0.033684 10 8 0 -3.283930 0.020662 0.757352 11 8 0 -4.402427 0.072996 -1.243727 12 8 0 -5.819924 1.441053 0.627896 13 1 0 -5.660303 1.697362 -0.296067 14 8 0 -6.084673 -1.779473 2.287862 15 1 0 -7.031480 -1.917431 2.119510 16 6 0 -2.037812 0.390685 2.719539 17 8 0 -1.658158 -0.084382 3.906509 18 8 0 -1.271242 1.149807 2.137690 19 6 0 -2.222095 -1.240282 4.566098 20 1 0 -2.909364 -0.911903 5.348986 21 1 0 -2.737105 -1.894452 3.861672 22 1 0 -1.374775 -1.756108 5.019561 23 6 0 -2.532025 0.165116 -2.798032 24 6 0 -1.317562 -1.297067 -1.222898 25 6 0 -2.214003 -2.478314 -1.717212 26 6 0 -3.543549 -2.054140 -2.396163 27 6 0 -3.832521 -0.549317 -2.408049 28 1 0 -2.199848 -0.223053 -3.770386 29 1 0 -2.472713 -3.033786 -0.803186 30 1 0 -3.393911 -2.300520 -3.457309 31 1 0 -4.565746 -0.356090 -3.194804 32 1 0 -1.535694 -1.154611 -0.163330 33 8 0 -1.512522 -0.016784 -1.828249 34 8 0 0.048639 -1.598156 -1.228126 35 8 0 -1.562526 -3.335096 -2.636051 36 1 0 -0.761741 -3.708650 -2.211056 37 8 0 -4.677347 -2.737224 -1.887431 38 1 0 -4.597293 -3.673075 -2.133001 39 6 0 -2.807868 1.649502 -3.030769 40 8 0 -2.083651 2.491280 -2.262284 41 8 0 -3.616868 2.013039 -3.849985 42 6 0 1.680676 -0.410304 -2.603040 43 6 0 2.616003 -1.059659 -0.457418 44 6 0 2.978504 -2.339571 -1.231496 45 6 0 1.837112 -2.813480 -2.184649 46 6 0 0.826497 -1.683415 -2.431767 47 1 0 2.531642 -0.673011 -3.252567 48 1 0 3.158516 -3.125409 -0.482372 49 1 0 2.320065 -3.057601 -3.139540 50 1 0 0.206870 -1.875359 -3.307180 51 1 0 1.832167 -1.268124 0.265953 52 8 0 2.157219 0.002156 -1.326134 53 8 0 3.765339 -0.556637 0.176928 54 8 0 4.128252 -2.123547 -2.034454 55 1 0 4.800960 -1.734814 -1.447865 56 8 0 1.113055 -3.935728 -1.683682 57 1 0 1.643432 -4.735104 -1.828504 58 6 0 0.955385 0.739327 -3.306108 59 8 0 1.245791 2.011018 -2.899307 60 8 0 0.139867 0.542524 -4.171187 61 6 0 2.631702 2.437977 -2.886786 62 1 0 2.964627 2.595122 -3.916749 63 1 0 2.643861 3.389754 -2.354270 64 1 0 3.269257 1.714779 -2.376426 65 6 0 5.064185 0.295870 1.972368 66 6 0 4.375886 2.555438 1.541016 67 6 0 2.964690 2.081806 1.168451 68 6 0 2.641026 0.798139 1.948325 69 6 0 3.689228 -0.267822 1.580962 70 1 0 5.073976 0.435202 3.064381 71 1 0 2.955441 1.849220 0.103121 72 1 0 2.746722 0.993276 3.023794 73 1 0 3.502013 -1.191619 2.140509 74 1 0 4.699334 3.377973 0.893636 75 8 0 5.332507 1.540331 1.326175 76 8 0 4.295378 2.974676 2.889608 77 1 0 5.120862 3.428815 3.124541 78 8 0 1.986037 3.099947 1.360392 79 1 0 2.156343 3.500152 2.231562 80 8 0 1.324327 0.330115 1.677528 81 1 0 0.679956 0.750982 2.277288 82 6 0 6.180854 -0.700697 1.647087 83 8 0 7.355426 -0.098970 1.454999 84 8 0 5.999454 -1.899753 1.632363 85 6 0 8.472398 -0.979711 1.206264 86 1 0 8.299915 -1.563004 0.298693 87 1 0 9.333848 -0.324121 1.085811 88 1 0 8.614669 -1.659162 2.049770 89 6 0 -2.316558 3.894647 -2.539670 90 1 0 -1.666240 4.441470 -1.856000 91 1 0 -2.060085 4.117695 -3.576769 92 1 0 -3.363276 4.146296 -2.359130 93 19 0 -0.176352 1.789525 -0.248905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804256 0.0376825 0.0345335 Leave Link 202 at Thu Oct 23 14:28:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9444.0571213487 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:28:39 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:28:42 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:28:42 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000069 -0.000109 -0.000010 Rot= 1.000000 0.000000 0.000016 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:28:44 2014, MaxMem= 1048576000 cpu: 17.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07346173079 DIIS: error= 4.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07346173079 IErMin= 1 ErrMin= 4.57D-05 ErrMax= 4.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-06 BMatP= 5.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=4.92D-06 MaxDP=3.16D-04 OVMax= 3.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 1.00D+00 E= -3496.07347204419 Delta-E= -0.000010313397 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07347204419 IErMin= 2 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 5.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-01 0.106D+01 Coeff: -0.616D-01 0.106D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.53D-07 MaxDP=4.37D-05 DE=-1.03D-05 OVMax= 6.73D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 1.07D+00 E= -3496.07347208921 Delta-E= -0.000000045025 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07347208921 IErMin= 2 ErrMin= 5.13D-06 ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.607D+00 0.439D+00 Coeff: -0.463D-01 0.607D+00 0.439D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=4.71D-05 DE=-4.50D-08 OVMax= 6.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.09D+00 5.31D-01 E= -3496.07347218316 Delta-E= -0.000000093949 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07347218316 IErMin= 4 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.195D+00 0.244D+00 0.578D+00 Coeff: -0.166D-01 0.195D+00 0.244D+00 0.578D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.22D-05 DE=-9.39D-08 OVMax= 2.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 1.09D+00 5.69D-01 7.25D-01 E= -3496.07347218932 Delta-E= -0.000000006152 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07347218932 IErMin= 5 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.631D-01 0.112D+00 0.375D+00 0.455D+00 Coeff: -0.588D-02 0.631D-01 0.112D+00 0.375D+00 0.455D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=8.76D-06 DE=-6.15D-09 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 1.09D+00 5.83D-01 7.85D-01 6.05D-01 E= -3496.07347219087 Delta-E= -0.000000001557 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07347219087 IErMin= 6 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-03 0.287D-02 0.221D-01 0.108D+00 0.229D+00 0.638D+00 Coeff: -0.563D-03 0.287D-02 0.221D-01 0.108D+00 0.229D+00 0.638D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.36D-06 DE=-1.56D-09 OVMax= 2.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.86D-01 7.99D-01 6.49D-01 CP: 7.05D-01 E= -3496.07347219094 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07347219094 IErMin= 7 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.524D-02 0.779D-03 0.223D-01 0.849D-01 0.373D+00 Coeff-Com: 0.524D+00 Coeff: 0.283D-03-0.524D-02 0.779D-03 0.223D-01 0.849D-01 0.373D+00 Coeff: 0.524D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=7.92D-07 DE=-6.91D-11 OVMax= 1.73D-06 SCF Done: E(RB3LYP) = -3496.07347219 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470014611083D+03 PE=-2.706006788798D+04 EE= 1.064992268336D+04 Leave Link 502 at Thu Oct 23 14:32:15 2014, MaxMem= 1048576000 cpu: 1677.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:32:16 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:32:16 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:33:52 2014, MaxMem= 1048576000 cpu: 767.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.61077581D-01 6.10294454D-02 1.66055995D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007035 -0.000013537 -0.000041693 2 6 -0.000066243 0.000033361 -0.000044988 3 6 -0.000004989 0.000026282 0.000005362 4 6 -0.000002589 -0.000030672 0.000006923 5 6 0.000016589 0.000008017 0.000004257 6 1 0.000001060 -0.000002541 -0.000006748 7 1 0.000000537 0.000005356 0.000002178 8 1 -0.000010410 -0.000000827 -0.000005252 9 1 0.000001628 -0.000002592 0.000013796 10 8 0.000020051 0.000033515 0.000038057 11 8 0.000069209 -0.000084613 0.000045584 12 8 -0.000002360 -0.000025221 0.000009208 13 1 0.000000676 0.000002510 -0.000016331 14 8 -0.000005043 0.000024470 -0.000000967 15 1 -0.000001551 -0.000003184 0.000002350 16 6 -0.000009440 -0.000014296 0.000038006 17 8 0.000014849 0.000042791 -0.000004432 18 8 0.000015300 0.000012311 -0.000031423 19 6 -0.000023097 -0.000031222 0.000019857 20 1 0.000010278 0.000005907 -0.000003333 21 1 0.000002226 0.000004494 -0.000003024 22 1 0.000000828 0.000003709 -0.000002612 23 6 -0.000009232 0.000010703 -0.000032052 24 6 -0.000059918 0.000060382 -0.000034935 25 6 0.000018568 -0.000068620 -0.000043940 26 6 0.000010335 -0.000001487 0.000012315 27 6 -0.000031442 0.000035630 -0.000030001 28 1 -0.000009532 -0.000002457 0.000008258 29 1 -0.000001844 0.000000545 0.000011186 30 1 0.000001136 -0.000006291 -0.000002012 31 1 -0.000002987 -0.000000311 0.000004658 32 1 0.000010901 0.000001865 -0.000007974 33 8 -0.000022172 -0.000016361 0.000040841 34 8 0.000070319 -0.000041059 0.000010544 35 8 -0.000028756 0.000031162 0.000036855 36 1 0.000007978 0.000001111 0.000002225 37 8 0.000010058 -0.000001758 -0.000005433 38 1 -0.000006305 -0.000000448 0.000004752 39 6 -0.000019046 -0.000017662 -0.000026246 40 8 0.000030231 -0.000014188 0.000011419 41 8 -0.000001333 -0.000026588 0.000003955 42 6 -0.000023359 -0.000012917 -0.000026075 43 6 -0.000012505 -0.000032363 0.000016037 44 6 0.000014461 0.000004405 -0.000004180 45 6 -0.000001112 -0.000018252 0.000015909 46 6 -0.000007175 0.000023089 0.000010611 47 1 -0.000000530 0.000008178 -0.000000528 48 1 0.000004795 -0.000000048 0.000003803 49 1 -0.000004189 -0.000001135 -0.000000353 50 1 0.000004972 -0.000002317 -0.000001335 51 1 0.000000809 -0.000000469 0.000003380 52 8 0.000023916 0.000013872 -0.000001839 53 8 -0.000017649 0.000036491 0.000033034 54 8 -0.000005951 -0.000004346 0.000012546 55 1 0.000001135 -0.000001239 0.000000488 56 8 -0.000000460 0.000008516 -0.000023054 57 1 0.000008435 -0.000003912 0.000018687 58 6 -0.000000963 0.000013998 0.000060165 59 8 0.000012643 -0.000010496 -0.000019647 60 8 0.000001262 -0.000011829 -0.000030071 61 6 0.000001009 -0.000001997 0.000025231 62 1 0.000007143 -0.000004044 -0.000003594 63 1 -0.000010354 0.000007837 -0.000017638 64 1 -0.000004152 -0.000006900 -0.000008561 65 6 -0.000005817 -0.000040738 0.000028543 66 6 0.000003192 -0.000017388 -0.000005509 67 6 0.000015124 0.000010444 0.000006198 68 6 -0.000061458 0.000022417 -0.000021104 69 6 0.000020531 -0.000022528 -0.000065885 70 1 0.000000162 0.000012716 -0.000005392 71 1 0.000003611 0.000004021 0.000000328 72 1 0.000006016 -0.000008420 0.000002500 73 1 -0.000004452 0.000003859 0.000005645 74 1 -0.000000231 0.000005436 -0.000002200 75 8 0.000004812 0.000031205 -0.000013719 76 8 -0.000005374 0.000015923 -0.000002174 77 1 0.000004293 0.000000855 -0.000001856 78 8 -0.000016273 -0.000011152 0.000007582 79 1 0.000003385 0.000009954 -0.000006365 80 8 0.000037814 -0.000040079 0.000025636 81 1 -0.000010313 0.000035694 -0.000002125 82 6 -0.000019095 -0.000011362 -0.000005647 83 8 0.000009807 0.000017580 -0.000000945 84 8 0.000004872 0.000010839 0.000006599 85 6 0.000000782 -0.000002046 0.000004486 86 1 0.000000741 0.000002563 0.000000209 87 1 0.000000317 0.000002677 0.000001156 88 1 -0.000000541 0.000003123 0.000000548 89 6 -0.000007564 0.000034409 -0.000008465 90 1 -0.000006153 -0.000004392 0.000001944 91 1 0.000004777 -0.000009760 -0.000000923 92 1 0.000004577 -0.000004383 -0.000004459 93 19 0.000018776 0.000006222 0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084613 RMS 0.000020270 Leave Link 716 at Thu Oct 23 14:33:52 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120347 RMS 0.000013430 Search for a local minimum. Step number 82 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13430D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 DE= -1.13D-06 DEPred=-7.59D-07 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 3.1423D+00 3.9849D-02 Trust test= 1.48D+00 RLast= 1.33D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 0 ITU= 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00050 0.00187 0.00282 0.00315 0.00341 Eigenvalues --- 0.00372 0.00403 0.00429 0.00497 0.00532 Eigenvalues --- 0.00610 0.00649 0.00760 0.00799 0.00994 Eigenvalues --- 0.01017 0.01139 0.01182 0.01308 0.01361 Eigenvalues --- 0.01431 0.01502 0.01538 0.01541 0.01578 Eigenvalues --- 0.01600 0.01633 0.01709 0.01729 0.01804 Eigenvalues --- 0.01935 0.02055 0.02099 0.02177 0.02235 Eigenvalues --- 0.02454 0.02564 0.02790 0.02812 0.03048 Eigenvalues --- 0.03254 0.03490 0.03536 0.03616 0.03792 Eigenvalues --- 0.03859 0.04074 0.04093 0.04215 0.04383 Eigenvalues --- 0.04426 0.04483 0.04531 0.04601 0.04760 Eigenvalues --- 0.04844 0.04899 0.04927 0.05015 0.05091 Eigenvalues --- 0.05147 0.05288 0.05348 0.05391 0.05450 Eigenvalues --- 0.05567 0.05701 0.05782 0.05868 0.06023 Eigenvalues --- 0.06071 0.06169 0.06216 0.06340 0.06461 Eigenvalues --- 0.06544 0.06552 0.06587 0.06692 0.06804 Eigenvalues --- 0.06895 0.07084 0.07212 0.07399 0.07459 Eigenvalues --- 0.07535 0.07696 0.07759 0.07859 0.07936 Eigenvalues --- 0.08247 0.08379 0.08558 0.09031 0.09154 Eigenvalues --- 0.09613 0.09928 0.10094 0.10229 0.10287 Eigenvalues --- 0.10327 0.10341 0.10387 0.10615 0.10777 Eigenvalues --- 0.10781 0.10828 0.10953 0.11650 0.12023 Eigenvalues --- 0.12407 0.13392 0.13806 0.14653 0.15019 Eigenvalues --- 0.15110 0.15389 0.15625 0.15692 0.15868 Eigenvalues --- 0.15894 0.15925 0.15967 0.15987 0.15995 Eigenvalues --- 0.16007 0.16015 0.16016 0.16024 0.16028 Eigenvalues --- 0.16064 0.16085 0.16118 0.16158 0.16262 Eigenvalues --- 0.16439 0.16527 0.16648 0.16748 0.17191 Eigenvalues --- 0.17536 0.17753 0.18161 0.18613 0.19017 Eigenvalues --- 0.19061 0.19588 0.19924 0.19993 0.20145 Eigenvalues --- 0.20985 0.21355 0.21815 0.22197 0.22558 Eigenvalues --- 0.23389 0.23479 0.23707 0.23921 0.24339 Eigenvalues --- 0.24410 0.24891 0.24903 0.25013 0.25067 Eigenvalues --- 0.25227 0.25464 0.25639 0.25972 0.26014 Eigenvalues --- 0.26298 0.26491 0.26611 0.26666 0.26902 Eigenvalues --- 0.27074 0.27249 0.27882 0.28493 0.28616 Eigenvalues --- 0.28935 0.29363 0.29856 0.30152 0.30948 Eigenvalues --- 0.31314 0.31331 0.31472 0.31498 0.31539 Eigenvalues --- 0.31544 0.31635 0.31667 0.31719 0.31731 Eigenvalues --- 0.31825 0.31912 0.31939 0.31993 0.32019 Eigenvalues --- 0.32079 0.32135 0.32150 0.32672 0.33330 Eigenvalues --- 0.33372 0.33566 0.33745 0.33981 0.34075 Eigenvalues --- 0.34168 0.34181 0.34212 0.34222 0.34240 Eigenvalues --- 0.34373 0.34386 0.34461 0.35227 0.36741 Eigenvalues --- 0.37369 0.38675 0.39189 0.39540 0.40037 Eigenvalues --- 0.40729 0.40851 0.41331 0.41830 0.42674 Eigenvalues --- 0.42981 0.43233 0.43357 0.43450 0.43691 Eigenvalues --- 0.43963 0.44344 0.44564 0.44615 0.44986 Eigenvalues --- 0.45566 0.45821 0.45901 0.46010 0.46524 Eigenvalues --- 0.46652 0.47873 0.49440 0.51319 0.52235 Eigenvalues --- 0.52941 0.54185 0.55523 0.56495 0.56924 Eigenvalues --- 0.57560 0.57652 0.57762 0.57881 0.58015 Eigenvalues --- 0.58221 0.60501 0.64103 0.76048 0.87747 Eigenvalues --- 0.93915 0.97422 0.97983 0.99721 1.01809 Eigenvalues --- 1.74110 2.60817 5.04464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-1.60720981D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.36D-06 SmlDif= 1.00D-05 RMS Error= 0.3721424755D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.21374 -0.04512 -0.22227 -0.02346 0.07711 Iteration 1 RMS(Cart)= 0.00102992 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 8.62D-03 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53570 0.00001 0.00000 0.00001 0.00001 2.53571 R2 2.57828 -0.00003 0.00000 -0.00004 -0.00004 2.57824 R3 2.83075 0.00002 -0.00002 0.00002 0.00000 2.83074 R4 2.89556 0.00000 -0.00007 0.00003 -0.00004 2.89552 R5 2.06435 0.00000 0.00002 0.00000 0.00002 2.06437 R6 2.75450 0.00003 -0.00009 0.00010 0.00001 2.75451 R7 2.62374 -0.00004 -0.00004 -0.00005 -0.00009 2.62365 R8 2.89758 0.00001 0.00006 0.00003 0.00009 2.89767 R9 2.08080 0.00000 -0.00001 0.00002 0.00001 2.08081 R10 2.66815 -0.00002 0.00003 -0.00007 -0.00004 2.66811 R11 2.83461 0.00002 0.00003 0.00004 0.00006 2.83468 R12 2.07593 0.00000 0.00001 0.00002 0.00002 2.07595 R13 2.70128 -0.00002 -0.00009 -0.00005 -0.00014 2.70115 R14 2.04494 -0.00001 -0.00001 0.00000 -0.00001 2.04493 R15 2.71734 -0.00001 0.00014 -0.00002 0.00013 2.71747 R16 1.83691 0.00001 -0.00001 0.00001 0.00001 1.83691 R17 1.83587 0.00000 -0.00001 0.00000 -0.00001 1.83587 R18 2.52030 0.00000 -0.00001 -0.00001 -0.00003 2.52027 R19 2.31632 0.00003 0.00003 0.00002 0.00005 2.31636 R20 2.73142 0.00003 0.00010 0.00007 0.00016 2.73158 R21 2.06412 -0.00001 -0.00002 -0.00001 -0.00004 2.06408 R22 2.06092 0.00000 -0.00001 0.00000 -0.00001 2.06091 R23 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R24 2.89923 -0.00002 0.00005 -0.00003 0.00002 2.89925 R25 2.07568 -0.00001 -0.00002 -0.00001 -0.00003 2.07565 R26 2.68112 0.00002 -0.00001 0.00003 0.00002 2.68114 R27 2.88681 -0.00002 -0.00001 -0.00007 -0.00008 2.88672 R28 2.95384 0.00002 -0.00015 0.00006 -0.00009 2.95375 R29 2.06193 -0.00001 0.00000 -0.00001 -0.00001 2.06192 R30 2.70144 -0.00002 0.00008 -0.00011 -0.00003 2.70140 R31 2.64372 0.00008 -0.00004 0.00013 0.00009 2.64381 R32 2.93279 -0.00001 0.00004 -0.00003 0.00001 2.93280 R33 2.07949 0.00001 0.00001 0.00003 0.00003 2.07953 R34 2.67432 -0.00005 -0.00001 -0.00013 -0.00013 2.67419 R35 2.89575 0.00000 -0.00002 0.00004 0.00002 2.89577 R36 2.07795 0.00000 0.00002 0.00002 0.00003 2.07798 R37 2.67976 -0.00001 -0.00002 -0.00001 -0.00003 2.67972 R38 2.06486 0.00000 -0.00002 0.00001 0.00000 2.06485 R39 2.71298 -0.00002 0.00012 -0.00001 0.00011 2.71309 R40 1.85292 0.00000 0.00004 0.00000 0.00004 1.85295 R41 1.83462 0.00000 0.00000 -0.00001 0.00000 1.83462 R42 2.55193 0.00003 0.00000 0.00003 0.00003 2.55197 R43 2.28161 -0.00001 0.00001 0.00000 0.00000 2.28161 R44 2.73888 0.00002 0.00011 0.00003 0.00014 2.73902 R45 2.91518 0.00001 -0.00009 -0.00001 -0.00010 2.91509 R46 2.08303 0.00000 0.00000 0.00001 0.00001 2.08304 R47 2.69092 0.00001 0.00005 0.00001 0.00006 2.69098 R48 2.89196 -0.00002 0.00001 -0.00004 -0.00004 2.89193 R49 2.90845 0.00000 0.00001 0.00006 0.00006 2.90851 R50 2.05374 0.00000 -0.00001 0.00000 -0.00001 2.05373 R51 2.73365 0.00001 -0.00004 0.00001 -0.00003 2.73362 R52 2.65666 -0.00001 0.00005 -0.00002 0.00004 2.65670 R53 2.94935 0.00000 0.00002 0.00003 0.00005 2.94939 R54 2.07967 0.00000 0.00000 0.00001 0.00001 2.07968 R55 2.68137 -0.00001 0.00000 -0.00006 -0.00005 2.68131 R56 2.90272 0.00002 -0.00002 0.00000 -0.00002 2.90269 R57 2.07410 0.00000 0.00001 0.00000 0.00001 2.07411 R58 2.69554 -0.00001 -0.00004 -0.00002 -0.00006 2.69548 R59 2.05896 0.00000 -0.00002 0.00001 -0.00001 2.05895 R60 2.71261 -0.00004 0.00002 -0.00020 -0.00018 2.71243 R61 1.83968 0.00000 0.00001 0.00000 0.00001 1.83969 R62 1.83340 0.00000 0.00001 0.00000 0.00001 1.83341 R63 2.58210 -0.00001 0.00002 -0.00004 -0.00002 2.58208 R64 2.27723 0.00002 0.00000 0.00002 0.00001 2.27724 R65 6.47220 0.00000 -0.00036 0.00016 -0.00020 6.47200 R66 2.74056 0.00000 -0.00005 -0.00001 -0.00006 2.74050 R67 2.06695 0.00000 0.00000 0.00002 0.00002 2.06696 R68 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R69 2.06141 0.00000 0.00001 0.00000 0.00001 2.06142 R70 2.90395 0.00000 -0.00005 -0.00002 -0.00007 2.90387 R71 2.08042 0.00000 -0.00002 0.00001 -0.00001 2.08041 R72 2.69791 0.00003 0.00002 0.00013 0.00015 2.69806 R73 2.89437 -0.00001 0.00000 0.00000 0.00000 2.89437 R74 2.89973 0.00000 0.00000 0.00001 0.00001 2.89974 R75 2.07034 0.00000 0.00000 0.00001 0.00001 2.07035 R76 2.66694 0.00000 -0.00006 0.00001 -0.00006 2.66688 R77 2.67311 0.00000 0.00006 -0.00002 0.00004 2.67315 R78 2.90352 0.00000 0.00001 0.00002 0.00003 2.90355 R79 2.06068 0.00000 -0.00001 0.00002 0.00001 2.06068 R80 2.69325 0.00001 0.00001 -0.00002 0.00000 2.69325 R81 2.90917 0.00002 0.00000 0.00006 0.00006 2.90923 R82 2.07516 0.00000 0.00000 0.00001 0.00001 2.07518 R83 2.68984 -0.00003 -0.00009 -0.00003 -0.00012 2.68972 R84 2.07142 0.00000 0.00000 0.00002 0.00002 2.07144 R85 1.83494 0.00000 0.00000 0.00000 0.00001 1.83495 R86 1.84004 0.00000 0.00001 -0.00001 0.00000 1.84004 R87 1.84387 0.00002 0.00005 0.00002 0.00007 1.84394 R88 2.52021 0.00001 -0.00002 0.00005 0.00004 2.52025 R89 2.29184 -0.00001 0.00000 -0.00001 -0.00001 2.29183 R90 2.72881 0.00000 0.00006 -0.00001 0.00005 2.72886 R91 2.06462 0.00000 -0.00001 0.00000 0.00000 2.06462 R92 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R93 2.06439 0.00000 -0.00001 0.00000 -0.00001 2.06438 R94 2.06087 0.00000 -0.00002 0.00000 -0.00002 2.06085 R95 2.06240 0.00000 -0.00001 0.00000 -0.00001 2.06239 R96 2.06278 -0.00001 -0.00002 -0.00001 -0.00002 2.06276 A1 2.18045 -0.00001 -0.00005 -0.00004 -0.00009 2.18037 A2 2.16939 0.00002 0.00015 -0.00007 0.00008 2.16947 A3 1.92937 -0.00001 -0.00011 0.00009 -0.00001 1.92936 A4 1.93211 0.00000 -0.00013 -0.00003 -0.00015 1.93196 A5 1.93462 0.00000 -0.00004 -0.00003 -0.00007 1.93455 A6 1.86114 0.00003 0.00013 0.00009 0.00022 1.86136 A7 1.88898 0.00000 0.00008 -0.00007 0.00001 1.88899 A8 1.97334 0.00000 0.00006 0.00003 0.00008 1.97343 A9 1.87328 -0.00003 -0.00010 0.00002 -0.00009 1.87319 A10 1.92940 -0.00001 -0.00004 0.00000 -0.00004 1.92936 A11 1.86368 0.00000 0.00001 0.00000 0.00001 1.86369 A12 1.93713 0.00000 0.00003 -0.00001 0.00003 1.93716 A13 1.90513 0.00001 -0.00006 0.00002 -0.00004 1.90509 A14 1.87737 0.00000 0.00004 -0.00001 0.00003 1.87740 A15 1.95155 0.00000 0.00001 -0.00001 0.00000 1.95155 A16 1.92869 0.00000 0.00001 0.00007 0.00009 1.92878 A17 1.87755 0.00000 -0.00004 -0.00001 -0.00006 1.87749 A18 1.94358 0.00000 0.00001 0.00000 0.00001 1.94359 A19 1.90861 0.00000 -0.00009 -0.00006 -0.00015 1.90846 A20 1.86219 0.00001 0.00006 0.00003 0.00009 1.86228 A21 1.94361 0.00000 0.00005 -0.00004 0.00001 1.94363 A22 2.12170 0.00001 -0.00004 0.00008 0.00004 2.12174 A23 2.10014 0.00001 0.00005 0.00003 0.00008 2.10022 A24 2.06131 -0.00001 -0.00001 -0.00011 -0.00012 2.06120 A25 2.04109 0.00001 0.00010 -0.00011 -0.00001 2.04108 A26 2.19935 0.00012 0.00016 -0.00003 0.00012 2.19947 A27 1.86255 0.00000 0.00003 -0.00004 -0.00001 1.86254 A28 1.88617 0.00001 0.00006 0.00003 0.00009 1.88626 A29 2.12164 0.00002 0.00002 0.00005 0.00007 2.12171 A30 2.10693 -0.00003 -0.00006 -0.00005 -0.00011 2.10683 A31 2.05448 0.00000 0.00003 0.00000 0.00003 2.05451 A32 2.18944 -0.00001 0.00000 -0.00011 -0.00012 2.18932 A33 1.90937 0.00000 -0.00011 -0.00005 -0.00016 1.90922 A34 1.94892 -0.00001 -0.00003 -0.00003 -0.00006 1.94887 A35 1.83882 0.00000 0.00001 0.00000 0.00001 1.83883 A36 1.92426 0.00001 0.00009 0.00004 0.00013 1.92439 A37 1.91027 0.00000 0.00005 0.00002 0.00007 1.91034 A38 1.93020 0.00000 -0.00001 0.00001 0.00000 1.93020 A39 1.89316 0.00000 0.00016 -0.00007 0.00009 1.89325 A40 1.95591 -0.00001 -0.00017 0.00005 -0.00012 1.95578 A41 1.91575 0.00001 0.00002 -0.00003 -0.00001 1.91574 A42 1.92034 0.00001 0.00004 0.00002 0.00006 1.92040 A43 1.83706 -0.00001 0.00007 0.00002 0.00009 1.83715 A44 1.93742 0.00000 -0.00010 0.00000 -0.00009 1.93733 A45 1.86618 -0.00001 -0.00007 -0.00001 -0.00008 1.86610 A46 2.05406 0.00000 -0.00001 0.00004 0.00004 2.05410 A47 1.97821 0.00000 0.00012 -0.00002 0.00010 1.97830 A48 1.84110 0.00001 0.00007 -0.00002 0.00004 1.84114 A49 1.79975 -0.00002 0.00007 -0.00007 0.00000 1.79974 A50 1.90112 0.00002 -0.00016 0.00006 -0.00010 1.90102 A51 2.00767 -0.00001 -0.00016 -0.00004 -0.00021 2.00747 A52 1.82722 -0.00001 -0.00007 0.00001 -0.00006 1.82716 A53 1.98104 0.00000 0.00018 -0.00005 0.00013 1.98117 A54 1.87542 -0.00001 -0.00001 0.00003 0.00002 1.87544 A55 1.85022 0.00001 0.00009 -0.00002 0.00008 1.85030 A56 1.91975 0.00000 -0.00004 0.00007 0.00004 1.91979 A57 2.01900 0.00000 0.00007 0.00002 0.00009 2.01909 A58 1.81765 0.00001 -0.00003 0.00000 -0.00004 1.81762 A59 1.97834 -0.00001 0.00001 0.00003 0.00004 1.97838 A60 1.81132 0.00000 -0.00015 0.00002 -0.00013 1.81120 A61 1.90186 0.00000 0.00007 -0.00005 0.00002 1.90188 A62 1.92525 0.00000 0.00001 -0.00003 -0.00001 1.92523 A63 1.91798 -0.00003 -0.00029 -0.00002 -0.00031 1.91766 A64 2.08686 0.00002 0.00021 0.00003 0.00025 2.08710 A65 1.81371 0.00001 -0.00005 0.00000 -0.00005 1.81366 A66 1.87488 0.00000 0.00000 -0.00001 -0.00001 1.87487 A67 1.87910 0.00001 0.00013 0.00000 0.00013 1.87923 A68 1.88156 -0.00001 0.00001 -0.00001 0.00000 1.88156 A69 2.09702 0.00000 -0.00002 0.00001 0.00000 2.09701 A70 2.14722 0.00007 -0.00025 -0.00006 -0.00031 2.14691 A71 1.90201 0.00000 0.00001 0.00000 0.00000 1.90202 A72 1.88354 0.00001 0.00003 0.00004 0.00007 1.88361 A73 2.00662 -0.00001 -0.00004 -0.00006 -0.00010 2.00653 A74 2.11406 -0.00002 -0.00003 -0.00004 -0.00007 2.11399 A75 2.16249 0.00003 0.00007 0.00010 0.00017 2.16266 A76 1.99158 0.00002 -0.00001 0.00005 0.00004 1.99162 A77 1.87151 -0.00001 -0.00001 0.00006 0.00005 1.87155 A78 1.90158 -0.00001 0.00009 -0.00005 0.00005 1.90163 A79 1.99166 0.00004 -0.00006 0.00007 0.00001 1.99166 A80 1.91673 0.00001 -0.00006 -0.00002 -0.00009 1.91664 A81 1.84856 -0.00001 -0.00010 -0.00008 -0.00019 1.84837 A82 1.93155 -0.00002 0.00013 0.00003 0.00016 1.93170 A83 1.92316 0.00000 0.00001 -0.00001 0.00000 1.92317 A84 1.96392 0.00000 -0.00004 0.00013 0.00009 1.96401 A85 1.90916 0.00002 -0.00002 0.00006 0.00004 1.90919 A86 1.88785 0.00001 0.00011 0.00000 0.00011 1.88796 A87 1.93686 0.00000 0.00000 -0.00001 0.00000 1.93686 A88 1.84172 -0.00002 -0.00006 -0.00018 -0.00024 1.84148 A89 1.96863 -0.00001 -0.00005 0.00002 -0.00003 1.96860 A90 1.86501 0.00000 0.00002 -0.00006 -0.00003 1.86498 A91 1.92715 0.00001 -0.00003 0.00006 0.00004 1.92718 A92 1.89496 0.00000 0.00006 -0.00003 0.00003 1.89498 A93 1.86839 0.00000 -0.00001 0.00004 0.00003 1.86842 A94 1.94054 0.00000 0.00001 -0.00004 -0.00003 1.94051 A95 1.93480 0.00001 -0.00006 0.00000 -0.00006 1.93474 A96 1.85153 0.00001 0.00005 0.00002 0.00006 1.85160 A97 1.97755 -0.00001 0.00007 0.00000 0.00007 1.97763 A98 1.88933 0.00000 -0.00003 0.00001 -0.00002 1.88931 A99 1.87690 0.00000 -0.00005 -0.00001 -0.00006 1.87684 A100 1.93255 0.00000 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-3.04432 0.00000 0.00023 0.00006 0.00029 -3.04403 D218 1.12818 0.00001 0.00027 0.00010 0.00038 1.12856 D219 -2.96816 0.00000 0.00001 -0.00023 -0.00023 -2.96838 D220 -0.86468 0.00000 -0.00010 -0.00018 -0.00028 -0.86496 D221 1.18096 -0.00001 -0.00012 -0.00023 -0.00034 1.18062 D222 -1.03529 0.00000 0.00008 -0.00009 -0.00001 -1.03530 D223 0.99074 0.00000 0.00007 -0.00016 -0.00010 0.99064 D224 3.10912 0.00000 0.00006 -0.00009 -0.00004 3.10908 D225 1.01641 0.00000 0.00010 -0.00015 -0.00005 1.01636 D226 3.04244 0.00000 0.00008 -0.00023 -0.00014 3.04230 D227 -1.12236 0.00000 0.00007 -0.00016 -0.00009 -1.12245 D228 3.06052 0.00000 0.00014 -0.00021 -0.00007 3.06045 D229 -1.19663 -0.00001 0.00013 -0.00029 -0.00017 -1.19680 D230 0.92174 0.00000 0.00012 -0.00022 -0.00011 0.92164 D231 -0.80040 0.00000 0.00063 0.00019 0.00081 -0.79958 D232 1.35760 0.00001 0.00058 0.00029 0.00087 1.35847 D233 -2.85812 0.00000 0.00063 0.00023 0.00086 -2.85726 D234 -1.00038 0.00000 0.00007 0.00015 0.00022 -1.00016 D235 1.04156 0.00000 0.00006 0.00015 0.00021 1.04176 D236 3.11705 0.00000 0.00002 0.00014 0.00016 3.11721 D237 -3.05161 0.00000 0.00013 0.00020 0.00033 -3.05128 D238 -1.00968 0.00000 0.00012 0.00020 0.00032 -1.00936 D239 1.06581 0.00000 0.00008 0.00019 0.00028 1.06609 D240 1.14898 0.00001 0.00013 0.00026 0.00039 1.14937 D241 -3.09227 0.00001 0.00012 0.00026 0.00038 -3.09189 D242 -1.01678 0.00001 0.00008 0.00025 0.00034 -1.01644 D243 -1.52403 0.00002 0.00067 0.00196 0.00263 -1.52140 D244 2.64651 0.00001 0.00065 0.00197 0.00262 2.64912 D245 0.59103 0.00002 0.00063 0.00204 0.00267 0.59371 D246 3.09215 0.00000 -0.00005 -0.00006 -0.00010 3.09204 D247 0.00585 0.00000 -0.00009 0.00032 0.00023 0.00609 D248 1.06568 0.00000 0.00003 0.00028 0.00031 1.06599 D249 -3.13161 0.00000 0.00004 0.00024 0.00028 -3.13133 D250 -1.04237 0.00000 0.00005 0.00025 0.00030 -1.04207 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008616 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-3.524284D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:33:52 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362369 0.033792 2.119543 2 6 0 -4.448605 -0.470759 0.032929 3 6 0 -5.744350 0.032539 0.677527 4 6 0 -5.808460 -0.382906 2.152163 5 6 0 -4.490778 -0.136629 2.825365 6 1 0 -6.575517 -0.441099 0.132284 7 1 0 -6.583652 0.227406 2.635280 8 1 0 -4.468722 -0.106628 3.906854 9 1 0 -4.415567 -1.562674 0.034315 10 8 0 -3.283629 0.021639 0.757524 11 8 0 -4.401942 0.073302 -1.243554 12 8 0 -5.819737 1.441563 0.628087 13 1 0 -5.660504 1.697812 -0.295963 14 8 0 -6.084731 -1.778720 2.288257 15 1 0 -7.031670 -1.916325 2.120375 16 6 0 -2.037241 0.391473 2.719539 17 8 0 -1.657193 -0.083599 3.906363 18 8 0 -1.271087 1.151003 2.137623 19 6 0 -2.220397 -1.240162 4.565606 20 1 0 -2.907039 -0.912336 5.349247 21 1 0 -2.735830 -1.893879 3.861078 22 1 0 -1.372611 -1.756170 5.017987 23 6 0 -2.532386 0.164709 -2.798601 24 6 0 -1.317782 -1.297413 -1.223532 25 6 0 -2.214037 -2.478736 -1.717853 26 6 0 -3.543919 -2.054436 -2.396079 27 6 0 -3.832794 -0.549582 -2.408024 28 1 0 -2.200559 -0.223516 -3.771032 29 1 0 -2.472286 -3.034478 -0.803839 30 1 0 -3.394844 -2.300842 -3.457316 31 1 0 -4.566421 -0.356418 -3.194416 32 1 0 -1.536182 -1.154895 -0.164035 33 8 0 -1.512635 -0.017222 -1.829070 34 8 0 0.048511 -1.598320 -1.228406 35 8 0 -1.562838 -3.335111 -2.637158 36 1 0 -0.761847 -3.708736 -2.212567 37 8 0 -4.677518 -2.737399 -1.886791 38 1 0 -4.597550 -3.673339 -2.132040 39 6 0 -2.808157 1.649094 -3.031144 40 8 0 -2.083281 2.490669 -2.263030 41 8 0 -3.617689 2.012669 -3.849819 42 6 0 1.680398 -0.410241 -2.603450 43 6 0 2.615538 -1.059452 -0.457747 44 6 0 2.978218 -2.339465 -1.231640 45 6 0 1.837016 -2.813403 -2.185045 46 6 0 0.826364 -1.683382 -2.432135 47 1 0 2.531427 -0.672853 -3.252940 48 1 0 3.158011 -3.125223 -0.482372 49 1 0 2.320088 -3.057355 -3.139926 50 1 0 0.206719 -1.875290 -3.307538 51 1 0 1.831668 -1.267883 0.265589 52 8 0 2.156966 0.002354 -1.326562 53 8 0 3.764775 -0.556179 0.176624 54 8 0 4.128185 -2.123603 -2.034277 55 1 0 4.800761 -1.734943 -1.447480 56 8 0 1.112903 -3.935710 -1.684374 57 1 0 1.643831 -4.734932 -1.828065 58 6 0 0.955121 0.739183 -3.306828 59 8 0 1.245430 2.011026 -2.900472 60 8 0 0.139958 0.542038 -4.172175 61 6 0 2.631287 2.438034 -2.887403 62 1 0 2.965251 2.593394 -3.917310 63 1 0 2.642813 3.390810 -2.356662 64 1 0 3.268382 1.715738 -2.375188 65 6 0 5.063814 0.295375 1.972304 66 6 0 4.375215 2.555092 1.541751 67 6 0 2.963974 2.081388 1.169429 68 6 0 2.640641 0.797373 1.948903 69 6 0 3.688925 -0.268286 1.580767 70 1 0 5.073713 0.434365 3.064354 71 1 0 2.954524 1.849228 0.104005 72 1 0 2.746712 0.992137 3.024411 73 1 0 3.501894 -1.192405 2.139862 74 1 0 4.698421 3.377776 0.894427 75 8 0 5.331939 1.540199 1.326557 76 8 0 4.294955 2.974215 2.890417 77 1 0 5.120549 3.428209 3.125256 78 8 0 1.985146 3.099232 1.362039 79 1 0 2.156058 3.499655 2.232993 80 8 0 1.323999 0.329153 1.678496 81 1 0 0.679509 0.751522 2.277133 82 6 0 6.180729 -0.700701 1.646374 83 8 0 7.355571 -0.098572 1.457077 84 8 0 5.999411 -1.899733 1.629204 85 6 0 8.472889 -0.978836 1.208051 86 1 0 8.301733 -1.560046 0.298895 87 1 0 9.334543 -0.323012 1.090370 88 1 0 8.613831 -1.660190 2.050238 89 6 0 -2.316083 3.894194 -2.540089 90 1 0 -1.665815 4.440737 -1.856162 91 1 0 -2.059454 4.117413 -3.577106 92 1 0 -3.362795 4.145838 -2.359583 93 19 0 -0.175917 1.788621 -0.249224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804202 0.0376865 0.0345331 Leave Link 202 at Thu Oct 23 14:33:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9444.0796526653 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:33:52 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:33:55 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:33:56 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000050 -0.000047 -0.000128 Rot= 1.000000 0.000002 -0.000004 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:33:58 2014, MaxMem= 1048576000 cpu: 17.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07346109367 DIIS: error= 6.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07346109367 IErMin= 1 ErrMin= 6.99D-05 ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 6.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=6.20D-04 OVMax= 7.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 E= -3496.07347240606 Delta-E= -0.000011312384 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07347240606 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 6.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-01 0.107D+01 Coeff: -0.680D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=6.44D-05 DE=-1.13D-05 OVMax= 9.48D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.54D-07 CP: 1.00D+00 1.08D+00 E= -3496.07347249742 Delta-E= -0.000000091364 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07347249742 IErMin= 3 ErrMin= 5.39D-06 ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.548D+00 0.496D+00 Coeff: -0.436D-01 0.548D+00 0.496D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=3.84D-05 DE=-9.14D-08 OVMax= 4.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 1.09D+00 4.94D-01 E= -3496.07347255878 Delta-E= -0.000000061355 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07347255878 IErMin= 4 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 8.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.183D+00 0.312D+00 0.521D+00 Coeff: -0.160D-01 0.183D+00 0.312D+00 0.521D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.01D-05 DE=-6.14D-08 OVMax= 2.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.60D-08 CP: 1.00D+00 1.09D+00 5.70D-01 6.59D-01 E= -3496.07347257008 Delta-E= -0.000000011298 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07347257008 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.597D-01 0.147D+00 0.322D+00 0.477D+00 Coeff: -0.562D-02 0.597D-01 0.147D+00 0.322D+00 0.477D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=6.34D-06 DE=-1.13D-08 OVMax= 6.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.09D+00 5.91D-01 7.09D-01 6.23D-01 E= -3496.07347257149 Delta-E= -0.000000001410 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07347257149 IErMin= 6 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03-0.154D-02 0.266D-01 0.877D-01 0.260D+00 0.627D+00 Coeff: -0.202D-03-0.154D-02 0.266D-01 0.877D-01 0.260D+00 0.627D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.26D-06 DE=-1.41D-09 OVMax= 1.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.34D-09 CP: 1.00D+00 1.09D+00 5.96D-01 7.21D-01 6.76D-01 CP: 6.85D-01 E= -3496.07347257163 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07347257163 IErMin= 7 ErrMin= 6.00D-08 ErrMax= 6.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.770D-02-0.164D-02 0.129D-01 0.866D-01 0.324D+00 Coeff-Com: 0.585D+00 Coeff: 0.491D-03-0.770D-02-0.164D-02 0.129D-01 0.866D-01 0.324D+00 Coeff: 0.585D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=3.74D-07 DE=-1.49D-10 OVMax= 7.28D-07 SCF Done: E(RB3LYP) = -3496.07347257 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470014318568D+03 PE=-2.706010986870D+04 EE= 1.064994242490D+04 Leave Link 502 at Thu Oct 23 14:37:27 2014, MaxMem= 1048576000 cpu: 1671.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:37:28 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:37:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:39:05 2014, MaxMem= 1048576000 cpu: 771.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.62440677D-01 5.97708991D-02 1.66174598D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007229 -0.000007616 -0.000038243 2 6 -0.000055138 0.000000929 -0.000023101 3 6 -0.000009438 0.000021098 0.000016024 4 6 -0.000000726 0.000006529 0.000001190 5 6 0.000002608 0.000005417 -0.000003407 6 1 0.000002000 -0.000003216 -0.000003257 7 1 0.000000092 0.000002464 -0.000003591 8 1 -0.000000005 -0.000002784 0.000004048 9 1 0.000008439 -0.000005879 0.000003735 10 8 0.000039989 0.000021805 0.000011731 11 8 0.000054562 -0.000100219 0.000025599 12 8 -0.000002064 -0.000012134 0.000001552 13 1 0.000003621 0.000007010 -0.000011211 14 8 0.000000563 -0.000012605 0.000009448 15 1 0.000000005 0.000002924 -0.000000612 16 6 0.000004807 0.000009610 0.000024484 17 8 -0.000002074 0.000007419 0.000002563 18 8 0.000006497 -0.000008396 -0.000015428 19 6 -0.000000371 0.000004601 -0.000006704 20 1 -0.000002444 0.000001213 0.000000844 21 1 -0.000003228 0.000003780 0.000002453 22 1 -0.000000117 0.000004858 0.000001576 23 6 -0.000008451 -0.000005349 -0.000012748 24 6 -0.000042335 0.000066603 -0.000017184 25 6 0.000003614 -0.000039671 -0.000008705 26 6 -0.000000059 -0.000011001 -0.000002358 27 6 -0.000025706 0.000069363 -0.000011182 28 1 -0.000000081 -0.000009026 -0.000000534 29 1 -0.000001185 0.000001991 0.000002725 30 1 0.000001716 -0.000006674 0.000005620 31 1 0.000003536 -0.000001808 0.000000776 32 1 0.000007216 0.000003746 0.000008341 33 8 -0.000007071 -0.000027174 0.000029379 34 8 0.000035527 -0.000021175 -0.000033034 35 8 0.000015505 0.000008947 0.000016745 36 1 -0.000012712 0.000002955 0.000000932 37 8 -0.000000227 0.000006542 0.000013164 38 1 -0.000003487 0.000000906 -0.000000153 39 6 -0.000023021 -0.000014054 -0.000012470 40 8 0.000001579 0.000017713 -0.000014228 41 8 0.000015867 0.000004002 0.000007748 42 6 -0.000005991 0.000002843 -0.000013452 43 6 0.000026283 -0.000016245 0.000029882 44 6 0.000002024 0.000004914 -0.000009065 45 6 0.000006695 -0.000009505 0.000008970 46 6 -0.000008845 -0.000010281 0.000033521 47 1 -0.000000827 -0.000001088 0.000002589 48 1 0.000000861 0.000001026 0.000006256 49 1 0.000002716 -0.000002771 0.000003191 50 1 0.000002045 -0.000005708 -0.000000425 51 1 -0.000002001 0.000001537 0.000000822 52 8 -0.000017149 0.000000090 -0.000016658 53 8 -0.000006290 0.000009075 0.000006740 54 8 -0.000006283 0.000004070 0.000012352 55 1 0.000004701 -0.000003705 0.000000129 56 8 -0.000001105 0.000001867 -0.000015742 57 1 0.000004274 -0.000000711 0.000010147 58 6 0.000019392 0.000019525 0.000021773 59 8 -0.000019000 -0.000015720 -0.000002925 60 8 -0.000008762 -0.000005152 -0.000007969 61 6 0.000021220 0.000000637 0.000010010 62 1 0.000003067 -0.000005512 -0.000003128 63 1 -0.000005714 0.000001119 -0.000009807 64 1 -0.000003805 -0.000000481 -0.000007650 65 6 0.000002099 -0.000004586 0.000006725 66 6 -0.000002057 0.000009929 0.000005491 67 6 0.000002302 -0.000000356 0.000008331 68 6 -0.000006286 0.000026199 -0.000003882 69 6 -0.000009685 -0.000012467 -0.000031386 70 1 0.000002343 0.000004691 -0.000003741 71 1 0.000002312 -0.000000983 -0.000001948 72 1 0.000004649 -0.000006923 0.000004794 73 1 -0.000003805 0.000003711 0.000003718 74 1 -0.000002227 0.000002401 -0.000003584 75 8 0.000000872 0.000002655 -0.000009427 76 8 -0.000004939 0.000000741 -0.000008848 77 1 0.000001515 0.000001295 -0.000002625 78 8 -0.000004529 -0.000002395 -0.000000584 79 1 -0.000003525 0.000003431 -0.000003537 80 8 0.000008963 -0.000028628 0.000009572 81 1 0.000003157 0.000025658 -0.000000794 82 6 -0.000001460 0.000003960 0.000035027 83 8 0.000006461 -0.000000250 -0.000012882 84 8 0.000000672 0.000001808 -0.000010445 85 6 -0.000009413 0.000010140 0.000003123 86 1 0.000001751 0.000001343 0.000000610 87 1 0.000001491 0.000001450 0.000000964 88 1 0.000000862 0.000002433 0.000001970 89 6 -0.000005255 -0.000017332 -0.000000090 90 1 -0.000000969 0.000001809 -0.000002977 91 1 0.000005547 -0.000001987 -0.000003496 92 1 -0.000001124 -0.000002591 -0.000006470 93 19 0.000002202 0.000011375 -0.000005696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100219 RMS 0.000014719 Leave Link 716 at Thu Oct 23 14:39:05 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071191 RMS 0.000010434 Search for a local minimum. Step number 83 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10434D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 DE= -3.81D-07 DEPred=-3.52D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.90D-03 DXMaxT set to 1.87D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 1 ITU= 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00048 0.00183 0.00281 0.00309 0.00344 Eigenvalues --- 0.00378 0.00407 0.00415 0.00495 0.00526 Eigenvalues --- 0.00621 0.00656 0.00738 0.00773 0.00894 Eigenvalues --- 0.01031 0.01144 0.01183 0.01294 0.01324 Eigenvalues --- 0.01435 0.01502 0.01539 0.01545 0.01578 Eigenvalues --- 0.01600 0.01632 0.01708 0.01723 0.01801 Eigenvalues --- 0.01926 0.02052 0.02102 0.02186 0.02237 Eigenvalues --- 0.02485 0.02567 0.02789 0.02821 0.03051 Eigenvalues --- 0.03269 0.03468 0.03542 0.03636 0.03810 Eigenvalues --- 0.03874 0.04076 0.04122 0.04258 0.04374 Eigenvalues --- 0.04432 0.04489 0.04535 0.04602 0.04756 Eigenvalues --- 0.04846 0.04902 0.04927 0.05015 0.05091 Eigenvalues --- 0.05153 0.05297 0.05361 0.05393 0.05448 Eigenvalues --- 0.05572 0.05725 0.05782 0.05876 0.06040 Eigenvalues --- 0.06063 0.06129 0.06234 0.06349 0.06460 Eigenvalues --- 0.06543 0.06551 0.06585 0.06692 0.06807 Eigenvalues --- 0.06901 0.07090 0.07214 0.07399 0.07461 Eigenvalues --- 0.07569 0.07704 0.07760 0.07822 0.07941 Eigenvalues --- 0.08256 0.08468 0.08578 0.09059 0.09154 Eigenvalues --- 0.09632 0.09940 0.10064 0.10228 0.10281 Eigenvalues --- 0.10328 0.10342 0.10388 0.10609 0.10781 Eigenvalues --- 0.10785 0.10829 0.10952 0.11697 0.12059 Eigenvalues --- 0.12429 0.13403 0.13771 0.14691 0.15050 Eigenvalues --- 0.15189 0.15363 0.15642 0.15686 0.15848 Eigenvalues --- 0.15875 0.15937 0.15957 0.15982 0.15995 Eigenvalues --- 0.16008 0.16015 0.16017 0.16025 0.16028 Eigenvalues --- 0.16045 0.16086 0.16119 0.16158 0.16265 Eigenvalues --- 0.16460 0.16519 0.16636 0.16750 0.17268 Eigenvalues --- 0.17531 0.17741 0.18158 0.18618 0.18999 Eigenvalues --- 0.19107 0.19613 0.19913 0.20003 0.20155 Eigenvalues --- 0.21012 0.21398 0.21842 0.22208 0.22454 Eigenvalues --- 0.23358 0.23483 0.23733 0.23947 0.24267 Eigenvalues --- 0.24345 0.24894 0.24965 0.25014 0.25080 Eigenvalues --- 0.25238 0.25441 0.25630 0.25986 0.26061 Eigenvalues --- 0.26278 0.26493 0.26627 0.26702 0.26911 Eigenvalues --- 0.27078 0.27239 0.27900 0.28543 0.28633 Eigenvalues --- 0.28993 0.29419 0.30011 0.30121 0.31080 Eigenvalues --- 0.31312 0.31319 0.31464 0.31504 0.31538 Eigenvalues --- 0.31550 0.31623 0.31666 0.31720 0.31745 Eigenvalues --- 0.31817 0.31875 0.31941 0.31981 0.32015 Eigenvalues --- 0.32082 0.32096 0.32154 0.32632 0.33324 Eigenvalues --- 0.33445 0.33566 0.33733 0.33995 0.34073 Eigenvalues --- 0.34167 0.34195 0.34221 0.34239 0.34244 Eigenvalues --- 0.34376 0.34389 0.34461 0.35049 0.36582 Eigenvalues --- 0.37353 0.38693 0.39096 0.39627 0.40045 Eigenvalues --- 0.40783 0.40967 0.41371 0.41844 0.42517 Eigenvalues --- 0.42980 0.43242 0.43410 0.43447 0.43861 Eigenvalues --- 0.43970 0.44344 0.44549 0.44670 0.44924 Eigenvalues --- 0.45558 0.45816 0.45881 0.45997 0.46487 Eigenvalues --- 0.46686 0.47889 0.49410 0.51360 0.52302 Eigenvalues --- 0.52948 0.54212 0.55574 0.56489 0.56925 Eigenvalues --- 0.57553 0.57616 0.57720 0.57881 0.58016 Eigenvalues --- 0.58221 0.60721 0.64307 0.75197 0.86514 Eigenvalues --- 0.93235 0.97428 0.97991 0.99403 1.01527 Eigenvalues --- 1.75196 2.61401 5.08328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-7.52339814D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.61D-06 SmlDif= 1.00D-05 RMS Error= 0.2310614391D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17646 -0.10053 -0.10339 -0.00714 0.03460 Iteration 1 RMS(Cart)= 0.00090803 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 8.02D-03 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53571 0.00001 0.00001 0.00001 0.00002 2.53573 R2 2.57824 -0.00002 -0.00002 -0.00003 -0.00005 2.57819 R3 2.83074 0.00001 0.00001 0.00001 0.00002 2.83076 R4 2.89552 0.00001 -0.00001 0.00000 -0.00001 2.89551 R5 2.06437 0.00001 0.00001 0.00001 0.00002 2.06438 R6 2.75451 0.00003 0.00001 0.00008 0.00009 2.75460 R7 2.62365 -0.00003 -0.00004 -0.00006 -0.00010 2.62355 R8 2.89767 0.00000 0.00002 -0.00001 0.00001 2.89768 R9 2.08081 0.00000 0.00000 -0.00001 0.00000 2.08081 R10 2.66811 0.00000 -0.00001 0.00000 -0.00002 2.66810 R11 2.83468 0.00000 0.00001 -0.00002 -0.00001 2.83467 R12 2.07595 0.00000 0.00001 0.00000 0.00000 2.07596 R13 2.70115 0.00001 -0.00004 0.00001 -0.00003 2.70112 R14 2.04493 0.00000 -0.00001 0.00000 -0.00001 2.04492 R15 2.71747 -0.00005 0.00001 -0.00005 -0.00004 2.71743 R16 1.83691 0.00001 0.00001 0.00001 0.00002 1.83693 R17 1.83587 0.00000 0.00000 0.00000 0.00000 1.83587 R18 2.52027 -0.00001 -0.00001 -0.00001 -0.00002 2.52026 R19 2.31636 0.00000 0.00001 0.00000 0.00001 2.31637 R20 2.73158 0.00000 0.00005 0.00003 0.00007 2.73165 R21 2.06408 0.00000 -0.00001 0.00000 -0.00001 2.06407 R22 2.06091 0.00000 0.00000 -0.00001 -0.00001 2.06090 R23 2.06115 0.00000 0.00000 0.00000 0.00000 2.06114 R24 2.89925 -0.00001 0.00001 -0.00002 -0.00001 2.89924 R25 2.07565 0.00000 -0.00001 -0.00001 -0.00001 2.07563 R26 2.68114 0.00001 0.00001 0.00001 0.00002 2.68115 R27 2.88672 0.00001 -0.00002 0.00002 0.00000 2.88672 R28 2.95375 0.00002 -0.00002 0.00006 0.00004 2.95379 R29 2.06192 0.00001 0.00000 0.00000 0.00001 2.06192 R30 2.70140 -0.00003 -0.00004 -0.00009 -0.00012 2.70128 R31 2.64381 0.00004 0.00006 0.00007 0.00013 2.64394 R32 2.93280 0.00000 0.00002 0.00000 0.00002 2.93281 R33 2.07953 0.00000 0.00001 0.00001 0.00001 2.07954 R34 2.67419 -0.00002 -0.00005 -0.00004 -0.00009 2.67410 R35 2.89577 0.00000 0.00001 0.00000 0.00001 2.89579 R36 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R37 2.67972 0.00000 -0.00001 0.00000 -0.00001 2.67971 R38 2.06485 0.00000 0.00000 -0.00001 -0.00001 2.06484 R39 2.71309 -0.00003 0.00001 -0.00003 -0.00002 2.71308 R40 1.85295 -0.00001 0.00001 -0.00001 0.00000 1.85295 R41 1.83462 0.00000 0.00000 0.00000 0.00000 1.83462 R42 2.55197 0.00000 0.00001 0.00002 0.00003 2.55199 R43 2.28161 -0.00002 0.00000 -0.00001 -0.00002 2.28159 R44 2.73902 -0.00001 0.00004 0.00000 0.00004 2.73906 R45 2.91509 0.00001 -0.00002 0.00002 0.00000 2.91509 R46 2.08304 0.00000 0.00000 0.00000 0.00000 2.08303 R47 2.69098 0.00001 0.00004 -0.00001 0.00003 2.69101 R48 2.89193 0.00001 -0.00001 0.00000 0.00000 2.89192 R49 2.90851 -0.00001 0.00000 0.00001 0.00002 2.90852 R50 2.05373 0.00000 0.00000 -0.00001 -0.00002 2.05372 R51 2.73362 0.00003 0.00000 0.00003 0.00004 2.73365 R52 2.65670 -0.00001 0.00002 -0.00003 -0.00001 2.65669 R53 2.94939 0.00000 0.00001 0.00003 0.00004 2.94943 R54 2.07968 0.00000 0.00001 0.00000 0.00000 2.07969 R55 2.68131 -0.00001 -0.00001 -0.00003 -0.00005 2.68127 R56 2.90269 0.00001 0.00001 -0.00001 0.00000 2.90269 R57 2.07411 0.00000 0.00001 -0.00001 0.00000 2.07411 R58 2.69548 -0.00001 -0.00003 0.00000 -0.00004 2.69545 R59 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R60 2.71243 0.00000 -0.00003 -0.00013 -0.00016 2.71228 R61 1.83969 0.00000 0.00000 0.00001 0.00001 1.83970 R62 1.83341 0.00000 0.00000 0.00000 0.00001 1.83342 R63 2.58208 -0.00001 -0.00002 -0.00004 -0.00006 2.58202 R64 2.27724 0.00001 0.00001 0.00001 0.00002 2.27726 R65 6.47200 0.00000 -0.00024 0.00009 -0.00015 6.47185 R66 2.74050 0.00002 -0.00002 0.00003 0.00002 2.74051 R67 2.06696 0.00000 0.00000 0.00000 0.00001 2.06697 R68 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06110 R69 2.06142 -0.00001 0.00000 -0.00001 -0.00002 2.06140 R70 2.90387 0.00001 -0.00001 -0.00001 -0.00002 2.90385 R71 2.08041 0.00000 -0.00001 -0.00001 -0.00002 2.08039 R72 2.69806 0.00001 0.00002 0.00009 0.00011 2.69817 R73 2.89437 0.00000 -0.00001 0.00002 0.00001 2.89437 R74 2.89974 -0.00001 0.00000 -0.00004 -0.00005 2.89970 R75 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R76 2.66688 0.00001 -0.00002 0.00002 0.00000 2.66689 R77 2.67315 -0.00001 0.00001 -0.00003 -0.00002 2.67313 R78 2.90355 -0.00001 0.00000 -0.00004 -0.00004 2.90351 R79 2.06068 0.00000 0.00000 0.00001 0.00001 2.06070 R80 2.69325 0.00000 0.00000 0.00000 0.00000 2.69325 R81 2.90923 0.00000 0.00001 0.00002 0.00003 2.90926 R82 2.07518 0.00000 0.00000 0.00001 0.00002 2.07519 R83 2.68972 -0.00001 -0.00004 -0.00004 -0.00008 2.68964 R84 2.07144 0.00000 0.00000 0.00002 0.00002 2.07146 R85 1.83495 0.00000 0.00000 0.00001 0.00001 1.83495 R86 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R87 1.84394 0.00001 0.00002 0.00003 0.00005 1.84399 R88 2.52025 0.00000 0.00000 0.00002 0.00003 2.52028 R89 2.29183 0.00000 0.00000 0.00000 0.00000 2.29183 R90 2.72886 -0.00001 0.00002 -0.00001 0.00001 2.72887 R91 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R92 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R93 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R94 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R95 2.06239 0.00000 -0.00001 0.00001 0.00000 2.06239 R96 2.06276 0.00000 -0.00001 -0.00001 -0.00001 2.06275 A1 2.18037 0.00001 -0.00001 0.00002 0.00001 2.18038 A2 2.16947 -0.00001 0.00002 -0.00007 -0.00005 2.16942 A3 1.92936 0.00000 -0.00001 0.00005 0.00004 1.92940 A4 1.93196 0.00001 -0.00004 0.00004 0.00000 1.93196 A5 1.93455 0.00001 -0.00002 -0.00004 -0.00006 1.93449 A6 1.86136 0.00001 0.00006 -0.00005 0.00001 1.86136 A7 1.88899 -0.00001 -0.00001 0.00001 0.00000 1.88899 A8 1.97343 0.00000 0.00005 0.00008 0.00012 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-0.00034 2.34435 D165 0.88489 0.00000 -0.00027 0.00083 0.00056 0.88546 D166 3.03395 0.00000 -0.00030 0.00096 0.00065 3.03461 D167 -1.18211 0.00000 -0.00027 0.00093 0.00066 -1.18145 D168 -1.31452 0.00001 -0.00003 0.00022 0.00020 -1.31432 D169 0.71637 0.00000 0.00002 0.00021 0.00023 0.71660 D170 2.83779 0.00000 -0.00003 0.00024 0.00021 2.83800 D171 2.94466 0.00001 -0.00003 0.00023 0.00020 2.94486 D172 -1.30763 0.00000 0.00002 0.00021 0.00023 -1.30740 D173 0.81379 0.00000 -0.00003 0.00024 0.00021 0.81400 D174 0.85602 0.00001 -0.00002 0.00024 0.00023 0.85624 D175 2.88691 0.00000 0.00003 0.00023 0.00026 2.88716 D176 -1.27486 0.00000 -0.00002 0.00026 0.00024 -1.27462 D177 -1.35609 0.00001 0.00063 -0.00003 0.00060 -1.35549 D178 2.78274 0.00000 0.00065 -0.00004 0.00061 2.78335 D179 0.72185 0.00001 0.00068 -0.00003 0.00065 0.72250 D180 -3.11433 0.00001 -0.00003 -0.00039 -0.00042 -3.11475 D181 -1.06109 0.00000 -0.00002 -0.00044 -0.00046 -1.06155 D182 1.10846 0.00001 -0.00002 -0.00049 -0.00051 1.10795 D183 0.94250 -0.00001 -0.00036 -0.00044 -0.00080 0.94171 D184 -2.22032 0.00000 -0.00026 -0.00034 -0.00060 -2.22092 D185 2.19211 0.00001 -0.00037 -0.00053 -0.00089 2.19122 D186 1.27869 -0.00001 -0.00009 -0.00113 -0.00122 1.27747 D187 -2.95499 -0.00001 -0.00013 -0.00119 -0.00132 -2.95631 D188 -0.86571 0.00000 -0.00007 -0.00111 -0.00119 -0.86690 D189 -3.04547 0.00001 -0.00002 -0.00009 -0.00011 -3.04557 D190 1.10451 -0.00001 -0.00003 -0.00002 -0.00005 1.10446 D191 -0.98018 0.00000 0.00000 0.00004 0.00004 -0.98014 D192 1.13055 0.00001 -0.00001 -0.00005 -0.00006 1.13049 D193 -1.00266 -0.00001 -0.00002 0.00002 0.00000 -1.00266 D194 -3.08734 0.00000 0.00002 0.00007 0.00009 -3.08726 D195 -1.01104 0.00001 -0.00006 0.00021 0.00015 -1.01089 D196 3.13893 -0.00001 -0.00007 0.00028 0.00021 3.13914 D197 1.05424 0.00000 -0.00004 0.00034 0.00030 1.05454 D198 0.98302 0.00001 -0.00002 0.00002 0.00000 0.98302 D199 -1.10577 0.00000 -0.00001 -0.00003 -0.00004 -1.10580 D200 3.14023 0.00001 -0.00003 0.00003 -0.00001 3.14022 D201 2.70181 -0.00001 -0.00076 0.00269 0.00193 2.70374 D202 -0.49369 0.00000 -0.00078 0.00285 0.00207 -0.49162 D203 -1.53384 0.00000 -0.00080 0.00296 0.00216 -1.53168 D204 1.55384 0.00001 -0.00082 0.00312 0.00230 1.55614 D205 0.53646 -0.00001 -0.00078 0.00280 0.00202 0.53848 D206 -2.65904 0.00000 -0.00080 0.00296 0.00216 -2.65688 D207 2.99004 0.00000 -0.00001 0.00011 0.00010 2.99014 D208 0.93496 0.00000 -0.00001 0.00016 0.00015 0.93511 D209 -1.10235 0.00000 -0.00003 0.00013 0.00011 -1.10225 D210 0.96524 0.00000 -0.00002 0.00014 0.00012 0.96536 D211 -1.08984 0.00000 -0.00002 0.00019 0.00017 -1.08966 D212 -3.12715 0.00000 -0.00003 0.00016 0.00013 -3.12702 D213 -1.19126 0.00000 -0.00003 0.00015 0.00011 -1.19114 D214 3.03685 0.00000 -0.00004 0.00020 0.00017 3.03702 D215 0.99954 0.00000 -0.00005 0.00017 0.00012 0.99966 D216 -0.94960 0.00000 0.00004 -0.00007 -0.00003 -0.94963 D217 -3.04403 0.00000 0.00004 -0.00005 0.00000 -3.04403 D218 1.12856 0.00000 0.00005 -0.00010 -0.00004 1.12851 D219 -2.96838 0.00000 -0.00005 -0.00019 -0.00024 -2.96862 D220 -0.86496 0.00000 -0.00007 -0.00016 -0.00023 -0.86519 D221 1.18062 0.00000 -0.00007 -0.00012 -0.00019 1.18043 D222 -1.03530 0.00000 0.00000 -0.00014 -0.00015 -1.03545 D223 0.99064 0.00000 -0.00004 -0.00010 -0.00014 0.99050 D224 3.10908 0.00000 -0.00002 -0.00005 -0.00008 3.10900 D225 1.01636 0.00000 -0.00001 -0.00023 -0.00024 1.01612 D226 3.04230 0.00000 -0.00005 -0.00018 -0.00023 3.04207 D227 -1.12245 0.00000 -0.00003 -0.00014 -0.00017 -1.12262 D228 3.06045 0.00000 -0.00001 -0.00023 -0.00025 3.06020 D229 -1.19680 0.00000 -0.00005 -0.00019 -0.00024 -1.19704 D230 0.92164 -0.00001 -0.00003 -0.00014 -0.00017 0.92146 D231 -0.79958 0.00000 0.00023 -0.00004 0.00018 -0.79940 D232 1.35847 0.00000 0.00023 -0.00001 0.00022 1.35869 D233 -2.85726 0.00000 0.00023 -0.00003 0.00020 -2.85706 D234 -1.00016 0.00001 0.00002 0.00006 0.00008 -1.00008 D235 1.04176 0.00000 0.00003 0.00005 0.00008 1.04185 D236 3.11721 0.00000 -0.00001 0.00005 0.00004 3.11726 D237 -3.05128 0.00000 0.00006 0.00000 0.00005 -3.05123 D238 -1.00936 0.00000 0.00007 -0.00001 0.00006 -1.00930 D239 1.06609 0.00000 0.00003 -0.00001 0.00002 1.06611 D240 1.14937 0.00001 0.00006 -0.00001 0.00006 1.14943 D241 -3.09189 0.00001 0.00007 -0.00001 0.00006 -3.09183 D242 -1.01644 0.00000 0.00004 -0.00002 0.00002 -1.01642 D243 -1.52140 0.00001 0.00036 0.00155 0.00191 -1.51948 D244 2.64912 0.00001 0.00035 0.00163 0.00198 2.65110 D245 0.59371 0.00001 0.00037 0.00162 0.00199 0.59569 D246 3.09204 0.00001 -0.00004 0.00022 0.00018 3.09222 D247 0.00609 -0.00001 -0.00001 0.00004 0.00003 0.00611 D248 1.06599 0.00000 -0.00001 0.00024 0.00023 1.06622 D249 -3.13133 0.00000 -0.00001 0.00021 0.00021 -3.13112 D250 -1.04207 0.00000 0.00000 0.00022 0.00022 -1.04185 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008017 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-1.384763D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:39:05 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362251 0.034007 2.119485 2 6 0 -4.448508 -0.470657 0.032972 3 6 0 -5.744253 0.032653 0.677553 4 6 0 -5.808353 -0.382809 2.152191 5 6 0 -4.490628 -0.136613 2.825330 6 1 0 -6.575371 -0.441055 0.132300 7 1 0 -6.583432 0.227643 2.635318 8 1 0 -4.468558 -0.106805 3.906821 9 1 0 -4.415370 -1.562578 0.034585 10 8 0 -3.283541 0.022018 0.757490 11 8 0 -4.401880 0.073279 -1.243509 12 8 0 -5.819677 1.441664 0.628047 13 1 0 -5.660167 1.697954 -0.295953 14 8 0 -6.084773 -1.778572 2.288358 15 1 0 -7.031747 -1.916076 2.120589 16 6 0 -2.037175 0.391818 2.719548 17 8 0 -1.657397 -0.082633 3.906698 18 8 0 -1.270981 1.151148 2.137413 19 6 0 -2.220415 -1.239248 4.566093 20 1 0 -2.907240 -0.911443 5.349571 21 1 0 -2.735567 -1.893206 3.861589 22 1 0 -1.372552 -1.754959 5.018663 23 6 0 -2.532511 0.164460 -2.798733 24 6 0 -1.317992 -1.297556 -1.223599 25 6 0 -2.214235 -2.478930 -1.717883 26 6 0 -3.544198 -2.054585 -2.395943 27 6 0 -3.832936 -0.549698 -2.408003 28 1 0 -2.200683 -0.223997 -3.771063 29 1 0 -2.472428 -3.034627 -0.803816 30 1 0 -3.395342 -2.301145 -3.457176 31 1 0 -4.566643 -0.356523 -3.194308 32 1 0 -1.536258 -1.155079 -0.164066 33 8 0 -1.512831 -0.017421 -1.829105 34 8 0 0.048359 -1.598517 -1.228611 35 8 0 -1.563079 -3.335263 -2.637189 36 1 0 -0.762032 -3.708890 -2.212704 37 8 0 -4.677795 -2.737291 -1.886319 38 1 0 -4.598000 -3.673305 -2.131335 39 6 0 -2.808058 1.648841 -3.031563 40 8 0 -2.083256 2.490428 -2.263366 41 8 0 -3.617230 2.012422 -3.850578 42 6 0 1.680007 -0.410137 -2.603745 43 6 0 2.615243 -1.059199 -0.458012 44 6 0 2.978008 -2.339266 -1.231793 45 6 0 1.836966 -2.813262 -2.185396 46 6 0 0.826135 -1.683383 -2.432393 47 1 0 2.531103 -0.672650 -3.253186 48 1 0 3.157591 -3.124959 -0.482403 49 1 0 2.320173 -3.056963 -3.140272 50 1 0 0.206469 -1.875361 -3.307765 51 1 0 1.831428 -1.267658 0.265363 52 8 0 2.156537 0.002552 -1.326855 53 8 0 3.764433 -0.555699 0.176250 54 8 0 4.128173 -2.123537 -2.034140 55 1 0 4.800818 -1.735406 -1.447061 56 8 0 1.112936 -3.935734 -1.685030 57 1 0 1.644200 -4.734816 -1.828272 58 6 0 0.954732 0.739223 -3.307227 59 8 0 1.245330 2.011142 -2.901430 60 8 0 0.139405 0.541933 -4.172401 61 6 0 2.631298 2.437805 -2.887935 62 1 0 2.966192 2.591351 -3.917818 63 1 0 2.642547 3.391514 -2.358871 64 1 0 3.267777 1.716192 -2.374013 65 6 0 5.063879 0.294891 1.972053 66 6 0 4.374911 2.554819 1.542908 67 6 0 2.963699 2.081098 1.170598 68 6 0 2.640679 0.796693 1.949514 69 6 0 3.688968 -0.268686 1.580508 70 1 0 5.074071 0.433333 3.064161 71 1 0 2.954201 1.849402 0.105066 72 1 0 2.747028 0.990899 3.025105 73 1 0 3.502109 -1.193106 2.139183 74 1 0 4.697853 3.377918 0.895976 75 8 0 5.331710 1.540164 1.326916 76 8 0 4.294852 2.973158 2.891822 77 1 0 5.120515 3.426963 3.126798 78 8 0 1.984653 3.098626 1.363783 79 1 0 2.155649 3.498846 2.234815 80 8 0 1.324072 0.328445 1.679214 81 1 0 0.679548 0.751834 2.277134 82 6 0 6.180995 -0.700630 1.645099 83 8 0 7.356017 -0.098036 1.458316 84 8 0 5.999747 -1.899626 1.624962 85 6 0 8.473594 -0.977691 1.208268 86 1 0 8.303396 -1.556588 0.297457 87 1 0 9.335387 -0.321594 1.093151 88 1 0 8.613627 -1.661171 2.048880 89 6 0 -2.315652 3.893958 -2.540854 90 1 0 -1.666089 4.440538 -1.856287 91 1 0 -2.057846 4.116984 -3.577620 92 1 0 -3.362534 4.145708 -2.361525 93 19 0 -0.175661 1.788264 -0.249338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804168 0.0376878 0.0345310 Leave Link 202 at Thu Oct 23 14:39:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9444.0284096024 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:39:05 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:39:08 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:39:09 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000046 -0.000043 -0.000103 Rot= 1.000000 -0.000009 -0.000006 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:39:11 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07346179622 DIIS: error= 7.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07346179622 IErMin= 1 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 5.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=7.46D-04 OVMax= 8.19D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 E= -3496.07347261033 Delta-E= -0.000010814103 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07347261033 IErMin= 2 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-08 BMatP= 5.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-01 0.108D+01 Coeff: -0.750D-01 0.108D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=7.87D-05 DE=-1.08D-05 OVMax= 1.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 1.00D+00 1.08D+00 E= -3496.07347272846 Delta-E= -0.000000118132 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07347272846 IErMin= 3 ErrMin= 4.21D-06 ErrMax= 4.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 9.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.447D+00 0.589D+00 Coeff: -0.367D-01 0.447D+00 0.589D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=3.17D-05 DE=-1.18D-07 OVMax= 2.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.09D+00 5.83D-01 E= -3496.07347274984 Delta-E= -0.000000021380 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07347274984 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 3.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.129D+00 0.360D+00 0.523D+00 Coeff: -0.114D-01 0.129D+00 0.360D+00 0.523D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.29D-05 DE=-2.14D-08 OVMax= 8.61D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.51D-08 CP: 1.00D+00 1.09D+00 7.05D-01 6.59D-01 E= -3496.07347275800 Delta-E= -0.000000008164 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07347275800 IErMin= 5 ErrMin= 4.37D-07 ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.254D-01 0.123D+00 0.229D+00 0.625D+00 Coeff: -0.262D-02 0.254D-01 0.123D+00 0.229D+00 0.625D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.52D-06 DE=-8.16D-09 OVMax= 4.65D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.09D+00 7.18D-01 6.94D-01 7.10D-01 E= -3496.07347275795 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -3496.07347275800 IErMin= 6 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.862D-02 0.189D-01 0.645D-01 0.450D+00 0.475D+00 Coeff: 0.415D-03-0.862D-02 0.189D-01 0.645D-01 0.450D+00 0.475D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.73D-06 DE= 5.09D-11 OVMax= 2.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.10D+00 7.21D-01 6.99D-01 7.97D-01 CP: 5.03D-01 E= -3496.07347275818 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07347275818 IErMin= 7 ErrMin= 9.22D-08 ErrMax= 9.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03-0.818D-02-0.274D-02 0.120D-01 0.191D+00 0.276D+00 Coeff-Com: 0.531D+00 Coeff: 0.541D-03-0.818D-02-0.274D-02 0.120D-01 0.191D+00 0.276D+00 Coeff: 0.531D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=3.15D-07 DE=-2.27D-10 OVMax= 5.55D-07 SCF Done: E(RB3LYP) = -3496.07347276 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0075 KE= 3.470014367093D+03 PE=-2.706000757189D+04 EE= 1.064989132243D+04 Leave Link 502 at Thu Oct 23 14:42:38 2014, MaxMem= 1048576000 cpu: 1649.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:42:38 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:42:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:44:15 2014, MaxMem= 1048576000 cpu: 772.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.63814172D-01 5.93240426D-02 1.66362564D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002485 -0.000013259 -0.000010026 2 6 -0.000038076 0.000013145 0.000009362 3 6 -0.000011418 0.000002861 0.000005654 4 6 0.000004344 0.000025125 -0.000000952 5 6 -0.000000581 0.000005184 -0.000006081 6 1 -0.000003732 -0.000000875 -0.000002781 7 1 -0.000003522 -0.000001464 -0.000000854 8 1 0.000001280 0.000001760 0.000003120 9 1 0.000009165 0.000001753 -0.000002401 10 8 0.000025891 0.000006283 0.000001171 11 8 0.000045881 -0.000091361 0.000002359 12 8 -0.000000468 -0.000007019 0.000005500 13 1 0.000000377 -0.000002847 -0.000004016 14 8 -0.000001566 -0.000012457 0.000006283 15 1 0.000001024 0.000003326 -0.000001361 16 6 -0.000014284 0.000029906 0.000013851 17 8 -0.000005556 -0.000014625 0.000006181 18 8 0.000016107 -0.000012617 -0.000008645 19 6 0.000016125 0.000017779 -0.000018391 20 1 -0.000003939 0.000002422 0.000003832 21 1 -0.000004597 0.000002045 0.000003033 22 1 -0.000000159 0.000004092 0.000003989 23 6 -0.000009796 -0.000014438 -0.000003797 24 6 -0.000000351 0.000038967 -0.000022047 25 6 -0.000003816 -0.000016264 0.000020340 26 6 0.000002359 -0.000010523 -0.000005801 27 6 -0.000020142 0.000070977 -0.000014612 28 1 -0.000000265 -0.000005467 -0.000003689 29 1 0.000000740 -0.000001406 -0.000001683 30 1 -0.000000470 -0.000009676 0.000005442 31 1 0.000000690 -0.000003712 -0.000005614 32 1 0.000005218 0.000005463 0.000006817 33 8 -0.000011049 -0.000008350 0.000022826 34 8 0.000010299 -0.000014143 -0.000025027 35 8 0.000018297 -0.000000876 -0.000001003 36 1 -0.000015591 0.000009001 0.000001205 37 8 -0.000003362 0.000000527 0.000010096 38 1 -0.000002579 -0.000000042 -0.000002353 39 6 0.000004733 -0.000011121 -0.000010929 40 8 -0.000004250 0.000023265 -0.000014161 41 8 0.000000742 0.000000211 0.000006644 42 6 0.000004880 0.000007693 -0.000001627 43 6 0.000021312 -0.000007725 0.000023016 44 6 -0.000001010 0.000001791 -0.000005004 45 6 0.000004540 0.000000110 0.000007258 46 6 -0.000004709 -0.000009535 0.000031163 47 1 0.000001620 -0.000004979 -0.000000115 48 1 0.000000361 -0.000001290 0.000005996 49 1 0.000003600 -0.000004349 0.000001926 50 1 0.000001633 -0.000006351 -0.000001104 51 1 -0.000004586 0.000002980 0.000003607 52 8 -0.000025972 -0.000006433 -0.000007721 53 8 -0.000000785 0.000002566 -0.000016793 54 8 -0.000002013 0.000003058 0.000005321 55 1 0.000000146 -0.000004567 -0.000000438 56 8 0.000005651 -0.000005475 -0.000005765 57 1 0.000001817 0.000001572 0.000006607 58 6 0.000023828 0.000005833 0.000002943 59 8 -0.000022068 -0.000010403 0.000009116 60 8 -0.000010677 -0.000000794 -0.000001475 61 6 0.000023832 0.000000668 -0.000005075 62 1 -0.000000676 -0.000003898 -0.000002937 63 1 -0.000003733 -0.000002955 -0.000003985 64 1 -0.000003004 0.000000808 -0.000003616 65 6 0.000007327 0.000013569 -0.000000631 66 6 -0.000007810 0.000015210 0.000005053 67 6 -0.000001914 0.000000171 0.000004638 68 6 0.000017863 0.000019794 -0.000003019 69 6 -0.000018076 -0.000005459 -0.000000228 70 1 -0.000000286 0.000001672 0.000000151 71 1 -0.000003224 0.000000226 -0.000003527 72 1 0.000002907 -0.000005762 0.000002107 73 1 -0.000001137 0.000000830 -0.000000256 74 1 0.000001858 0.000001916 -0.000002584 75 8 0.000000193 -0.000009010 -0.000000870 76 8 0.000004709 0.000002806 -0.000008644 77 1 -0.000001498 0.000002477 -0.000002010 78 8 0.000001008 0.000002161 -0.000004112 79 1 -0.000004464 -0.000000698 -0.000003567 80 8 -0.000019637 -0.000016559 0.000017750 81 1 0.000005531 0.000008533 -0.000007131 82 6 0.000002439 0.000011885 0.000014963 83 8 0.000006640 -0.000007887 -0.000006778 84 8 -0.000001028 -0.000001840 -0.000003502 85 6 -0.000010730 0.000011437 0.000002874 86 1 0.000001049 0.000001025 0.000001193 87 1 0.000000678 0.000002595 0.000001099 88 1 0.000001434 0.000002261 0.000002307 89 6 -0.000002873 -0.000030353 0.000003836 90 1 0.000000540 0.000000531 -0.000002766 91 1 0.000003447 -0.000000192 -0.000004896 92 1 -0.000001926 -0.000001230 -0.000007290 93 19 -0.000003198 0.000010016 -0.000006937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091361 RMS 0.000012160 Leave Link 716 at Thu Oct 23 14:44:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086982 RMS 0.000009791 Search for a local minimum. Step number 84 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97906D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 DE= -1.87D-07 DEPred=-1.38D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.99D-03 DXMaxT set to 1.87D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 1 ITU= 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00047 0.00190 0.00268 0.00292 0.00336 Eigenvalues --- 0.00379 0.00402 0.00411 0.00500 0.00526 Eigenvalues --- 0.00616 0.00656 0.00696 0.00769 0.00874 Eigenvalues --- 0.01024 0.01148 0.01180 0.01276 0.01320 Eigenvalues --- 0.01436 0.01503 0.01537 0.01540 0.01576 Eigenvalues --- 0.01605 0.01648 0.01710 0.01724 0.01802 Eigenvalues --- 0.01919 0.02063 0.02103 0.02189 0.02237 Eigenvalues --- 0.02476 0.02566 0.02792 0.02872 0.03036 Eigenvalues --- 0.03273 0.03465 0.03560 0.03635 0.03812 Eigenvalues --- 0.03964 0.04097 0.04140 0.04261 0.04374 Eigenvalues --- 0.04476 0.04491 0.04540 0.04623 0.04757 Eigenvalues --- 0.04847 0.04909 0.04956 0.05029 0.05093 Eigenvalues --- 0.05168 0.05321 0.05360 0.05446 0.05473 Eigenvalues --- 0.05573 0.05730 0.05790 0.05880 0.06034 Eigenvalues --- 0.06078 0.06172 0.06233 0.06367 0.06479 Eigenvalues --- 0.06545 0.06552 0.06597 0.06698 0.06804 Eigenvalues --- 0.06900 0.07107 0.07223 0.07405 0.07464 Eigenvalues --- 0.07557 0.07697 0.07773 0.07821 0.07939 Eigenvalues --- 0.08259 0.08507 0.08551 0.09053 0.09166 Eigenvalues --- 0.09621 0.09946 0.10063 0.10225 0.10302 Eigenvalues --- 0.10330 0.10342 0.10388 0.10631 0.10781 Eigenvalues --- 0.10790 0.10830 0.10950 0.11702 0.12037 Eigenvalues --- 0.12422 0.13399 0.13667 0.14736 0.15059 Eigenvalues --- 0.15185 0.15279 0.15666 0.15701 0.15851 Eigenvalues --- 0.15879 0.15946 0.15964 0.15988 0.15999 Eigenvalues --- 0.16005 0.16015 0.16017 0.16027 0.16030 Eigenvalues --- 0.16056 0.16087 0.16121 0.16172 0.16261 Eigenvalues --- 0.16457 0.16526 0.16659 0.16745 0.17273 Eigenvalues --- 0.17587 0.17750 0.18179 0.18632 0.18995 Eigenvalues --- 0.19118 0.19605 0.19944 0.20067 0.20225 Eigenvalues --- 0.21008 0.21531 0.21900 0.22114 0.22471 Eigenvalues --- 0.23258 0.23438 0.23720 0.23948 0.24267 Eigenvalues --- 0.24347 0.24895 0.24971 0.25031 0.25102 Eigenvalues --- 0.25241 0.25434 0.25687 0.25992 0.26046 Eigenvalues --- 0.26304 0.26532 0.26579 0.26628 0.26923 Eigenvalues --- 0.27139 0.27312 0.27927 0.28533 0.28630 Eigenvalues --- 0.28982 0.29392 0.29965 0.30298 0.31029 Eigenvalues --- 0.31323 0.31340 0.31460 0.31510 0.31546 Eigenvalues --- 0.31550 0.31659 0.31667 0.31726 0.31746 Eigenvalues --- 0.31824 0.31867 0.31947 0.31980 0.32015 Eigenvalues --- 0.32065 0.32084 0.32165 0.32778 0.33335 Eigenvalues --- 0.33398 0.33575 0.33896 0.34020 0.34084 Eigenvalues --- 0.34168 0.34187 0.34222 0.34238 0.34363 Eigenvalues --- 0.34382 0.34460 0.34524 0.34747 0.36209 Eigenvalues --- 0.37144 0.38714 0.39004 0.39676 0.40036 Eigenvalues --- 0.40460 0.40790 0.41284 0.41792 0.42440 Eigenvalues --- 0.43026 0.43256 0.43397 0.43448 0.43902 Eigenvalues --- 0.44185 0.44306 0.44359 0.44646 0.45038 Eigenvalues --- 0.45647 0.45775 0.45853 0.46023 0.46504 Eigenvalues --- 0.46873 0.48094 0.49685 0.51352 0.52307 Eigenvalues --- 0.52950 0.54204 0.55713 0.56491 0.56977 Eigenvalues --- 0.57554 0.57621 0.57705 0.57884 0.58021 Eigenvalues --- 0.58221 0.60478 0.64393 0.72010 0.85780 Eigenvalues --- 0.94266 0.97472 0.98023 0.99485 1.01333 Eigenvalues --- 1.75174 2.62224 5.12763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-5.57564692D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.40D-06 SmlDif= 1.00D-05 RMS Error= 0.2007229539D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.48669 -0.21724 -0.42032 0.09157 0.05930 Iteration 1 RMS(Cart)= 0.00080240 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 5.26D-03 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53573 0.00001 0.00001 -0.00001 0.00001 2.53574 R2 2.57819 -0.00001 -0.00004 -0.00001 -0.00005 2.57814 R3 2.83076 0.00001 0.00002 -0.00001 0.00001 2.83077 R4 2.89551 0.00001 0.00001 0.00002 0.00003 2.89555 R5 2.06438 0.00000 0.00001 -0.00001 -0.00001 2.06438 R6 2.75460 0.00002 0.00009 0.00005 0.00015 2.75474 R7 2.62355 0.00000 -0.00007 0.00002 -0.00005 2.62350 R8 2.89768 0.00000 0.00001 -0.00001 0.00000 2.89768 R9 2.08081 0.00000 0.00000 0.00002 0.00002 2.08083 R10 2.66810 -0.00001 -0.00003 -0.00001 -0.00004 2.66806 R11 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-3.05117 D238 -1.00930 0.00000 0.00004 0.00001 0.00005 -1.00926 D239 1.06611 0.00000 0.00001 0.00001 0.00002 1.06613 D240 1.14943 0.00001 0.00005 0.00006 0.00011 1.14954 D241 -3.09183 0.00001 0.00007 0.00003 0.00010 -3.09173 D242 -1.01642 0.00001 0.00004 0.00003 0.00007 -1.01635 D243 -1.51948 0.00000 0.00110 0.00090 0.00200 -1.51749 D244 2.65110 0.00000 0.00111 0.00090 0.00201 2.65311 D245 0.59569 0.00001 0.00116 0.00093 0.00210 0.59779 D246 3.09222 0.00000 0.00005 0.00007 0.00011 3.09234 D247 0.00611 0.00000 0.00006 -0.00004 0.00002 0.00613 D248 1.06622 0.00000 0.00012 0.00010 0.00021 1.06643 D249 -3.13112 0.00000 0.00010 0.00009 0.00019 -3.13093 D250 -1.04185 0.00000 0.00011 0.00009 0.00020 -1.04165 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005260 0.001800 NO RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-1.037859D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:44:16 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362085 0.034297 2.119507 2 6 0 -4.448471 -0.470491 0.033126 3 6 0 -5.744191 0.032937 0.677708 4 6 0 -5.808254 -0.382302 2.152409 5 6 0 -4.490440 -0.136248 2.825415 6 1 0 -6.575325 -0.440858 0.132534 7 1 0 -6.583174 0.228386 2.635501 8 1 0 -4.468312 -0.106454 3.906905 9 1 0 -4.415237 -1.562405 0.034991 10 8 0 -3.283407 0.022343 0.757535 11 8 0 -4.401882 0.073203 -1.243429 12 8 0 -5.819571 1.441921 0.628007 13 1 0 -5.660202 1.698058 -0.296070 14 8 0 -6.084955 -1.777979 2.288828 15 1 0 -7.031949 -1.915314 2.121036 16 6 0 -2.037068 0.392166 2.719673 17 8 0 -1.657365 -0.082230 3.906860 18 8 0 -1.270853 1.151486 2.137531 19 6 0 -2.220106 -1.239193 4.565924 20 1 0 -2.906924 -0.911773 5.349567 21 1 0 -2.735202 -1.892997 3.861238 22 1 0 -1.372105 -1.754893 5.018247 23 6 0 -2.532644 0.164121 -2.798785 24 6 0 -1.318180 -1.297721 -1.223620 25 6 0 -2.214445 -2.479120 -1.717924 26 6 0 -3.544563 -2.054761 -2.395729 27 6 0 -3.833150 -0.549816 -2.407953 28 1 0 -2.200730 -0.224692 -3.770944 29 1 0 -2.472482 -3.034946 -0.803890 30 1 0 -3.396018 -2.301572 -3.456940 31 1 0 -4.566907 -0.356631 -3.194212 32 1 0 -1.536224 -1.155390 -0.164016 33 8 0 -1.513183 -0.017572 -1.828880 34 8 0 0.048222 -1.598769 -1.228819 35 8 0 -1.563308 -3.335199 -2.637427 36 1 0 -0.762179 -3.708814 -2.213112 37 8 0 -4.678135 -2.737205 -1.885674 38 1 0 -4.598849 -3.673195 -2.130933 39 6 0 -2.807906 1.648453 -3.032100 40 8 0 -2.082931 2.490129 -2.264143 41 8 0 -3.617034 2.011927 -3.851198 42 6 0 1.679772 -0.409998 -2.603729 43 6 0 2.614905 -1.059109 -0.457959 44 6 0 2.977818 -2.339115 -1.231805 45 6 0 1.836995 -2.813111 -2.185682 46 6 0 0.826012 -1.683352 -2.432576 47 1 0 2.531045 -0.672356 -3.253009 48 1 0 3.157255 -3.124854 -0.482419 49 1 0 2.320399 -3.056518 -3.140538 50 1 0 0.206427 -1.875318 -3.308014 51 1 0 1.831158 -1.267674 0.265461 52 8 0 2.155985 0.002652 -1.326710 53 8 0 3.764063 -0.555403 0.176174 54 8 0 4.128132 -2.123328 -2.033888 55 1 0 4.800782 -1.735609 -1.446541 56 8 0 1.113055 -3.935801 -1.685718 57 1 0 1.644605 -4.734735 -1.828719 58 6 0 0.954615 0.739393 -3.307252 59 8 0 1.245570 2.011325 -2.901859 60 8 0 0.139035 0.542098 -4.172210 61 6 0 2.631696 2.437546 -2.888139 62 1 0 2.967223 2.589726 -3.918023 63 1 0 2.642875 3.391930 -2.360303 64 1 0 3.267646 1.716348 -2.372998 65 6 0 5.063833 0.294619 1.971969 66 6 0 4.374322 2.554643 1.543904 67 6 0 2.963121 2.080753 1.171793 68 6 0 2.640563 0.795992 1.950297 69 6 0 3.688929 -0.269059 1.580526 70 1 0 5.074320 0.432627 3.064120 71 1 0 2.953449 1.849433 0.106173 72 1 0 2.747245 0.989739 3.025948 73 1 0 3.502351 -1.193739 2.138884 74 1 0 4.696932 3.378039 0.897179 75 8 0 5.331244 1.540241 1.327245 76 8 0 4.294584 2.972478 2.892984 77 1 0 5.120309 3.426192 3.127927 78 8 0 1.983831 3.097935 1.365551 79 1 0 2.154916 3.497968 2.236648 80 8 0 1.324001 0.327540 1.680245 81 1 0 0.679402 0.751967 2.277370 82 6 0 6.181141 -0.700388 1.644123 83 8 0 7.356158 -0.097359 1.458641 84 8 0 6.000096 -1.899386 1.622179 85 6 0 8.473951 -0.976470 1.207703 86 1 0 8.304260 -1.553901 0.295865 87 1 0 9.335724 -0.320089 1.094054 88 1 0 8.613678 -1.661303 2.047265 89 6 0 -2.314794 3.893620 -2.542239 90 1 0 -1.665841 4.440267 -1.857147 91 1 0 -2.055831 4.116296 -3.578796 92 1 0 -3.361809 4.145634 -2.364086 93 19 0 -0.175536 1.788032 -0.249159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804148 0.0376898 0.0345299 Leave Link 202 at Thu Oct 23 14:44:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9444.0138645103 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:44:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:44:19 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:44:19 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000077 -0.000003 0.000040 Rot= 1.000000 -0.000006 -0.000004 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:44:21 2014, MaxMem= 1048576000 cpu: 17.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07346751520 DIIS: error= 4.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07346751520 IErMin= 1 ErrMin= 4.62D-05 ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=4.57D-04 OVMax= 5.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 E= -3496.07347282322 Delta-E= -0.000005308022 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07347282322 IErMin= 2 ErrMin= 7.09D-06 ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-01 0.107D+01 Coeff: -0.681D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=4.79D-05 DE=-5.31D-06 OVMax= 6.88D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 1.08D+00 E= -3496.07347286380 Delta-E= -0.000000040580 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07347286380 IErMin= 3 ErrMin= 3.78D-06 ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.559D+00 0.485D+00 Coeff: -0.446D-01 0.559D+00 0.485D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.50D-05 DE=-4.06D-08 OVMax= 2.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.09D+00 5.21D-01 E= -3496.07347289462 Delta-E= -0.000000030819 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07347289462 IErMin= 4 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.156D+00 0.271D+00 0.587D+00 Coeff: -0.137D-01 0.156D+00 0.271D+00 0.587D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=9.10D-06 DE=-3.08D-08 OVMax= 1.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.66D-08 CP: 1.00D+00 1.09D+00 5.96D-01 7.16D-01 E= -3496.07347289800 Delta-E= -0.000000003387 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07347289800 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-10 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.563D-01 0.136D+00 0.371D+00 0.442D+00 Coeff: -0.528D-02 0.563D-01 0.136D+00 0.371D+00 0.442D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=4.51D-06 DE=-3.39D-09 OVMax= 4.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.09D+00 6.09D-01 7.60D-01 5.93D-01 E= -3496.07347289862 Delta-E= -0.000000000613 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07347289862 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 7.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-04-0.252D-02 0.221D-01 0.949D-01 0.256D+00 0.630D+00 Coeff: -0.892D-04-0.252D-02 0.221D-01 0.949D-01 0.256D+00 0.630D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.08D-06 DE=-6.13D-10 OVMax= 1.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.21D-09 CP: 1.00D+00 1.09D+00 6.13D-01 7.75D-01 6.42D-01 CP: 6.60D-01 E= -3496.07347289826 Delta-E= 0.000000000358 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.07347289862 IErMin= 7 ErrMin= 6.38D-08 ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-12 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.723D-02-0.981D-03 0.162D-01 0.940D-01 0.333D+00 Coeff-Com: 0.565D+00 Coeff: 0.460D-03-0.723D-02-0.981D-03 0.162D-01 0.940D-01 0.333D+00 Coeff: 0.565D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=2.11D-07 DE= 3.58D-10 OVMax= 2.68D-07 SCF Done: E(RB3LYP) = -3496.07347290 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470014212550D+03 PE=-2.705997849731D+04 EE= 1.064987694735D+04 Leave Link 502 at Thu Oct 23 14:47:47 2014, MaxMem= 1048576000 cpu: 1641.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:47:48 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:47:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:49:25 2014, MaxMem= 1048576000 cpu: 772.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.64809805D-01 5.91452777D-02 1.66348839D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000381 -0.000001711 0.000016389 2 6 -0.000007545 0.000011180 0.000022357 3 6 -0.000003465 -0.000012572 -0.000000828 4 6 0.000004897 0.000023148 -0.000001131 5 6 -0.000006507 0.000002230 -0.000006745 6 1 -0.000001677 0.000002941 0.000000759 7 1 -0.000002618 -0.000001891 -0.000002238 8 1 0.000005133 0.000002129 0.000004154 9 1 0.000001952 0.000000100 -0.000004973 10 8 0.000004808 -0.000001645 -0.000012818 11 8 0.000024873 -0.000057131 0.000001975 12 8 -0.000002941 0.000006021 -0.000008529 13 1 0.000001001 -0.000001621 0.000005055 14 8 -0.000000486 -0.000013838 0.000005369 15 1 0.000000783 0.000002277 -0.000000573 16 6 -0.000000536 0.000023843 -0.000013024 17 8 -0.000012601 -0.000021415 0.000008976 18 8 0.000009020 -0.000010472 0.000000075 19 6 0.000018676 0.000024558 -0.000018855 20 1 -0.000005347 0.000003540 0.000003775 21 1 -0.000004203 0.000001939 0.000004305 22 1 -0.000000235 0.000003176 0.000003941 23 6 -0.000004666 -0.000017730 0.000000625 24 6 0.000019522 0.000007908 -0.000008757 25 6 -0.000006365 0.000009977 0.000033322 26 6 -0.000001891 -0.000010258 -0.000010204 27 6 -0.000007620 0.000038852 -0.000009853 28 1 0.000002277 -0.000004540 -0.000002179 29 1 0.000002220 -0.000003166 -0.000003597 30 1 0.000000454 -0.000007089 0.000003839 31 1 0.000000916 -0.000003082 -0.000003197 32 1 -0.000000532 0.000004257 0.000004246 33 8 -0.000002887 -0.000001905 0.000009052 34 8 -0.000016378 -0.000004502 -0.000019103 35 8 0.000019017 -0.000011832 -0.000015536 36 1 -0.000011854 0.000005127 0.000003486 37 8 -0.000004416 0.000003133 0.000010434 38 1 0.000002967 -0.000000860 -0.000001845 39 6 0.000006518 -0.000001121 0.000009239 40 8 -0.000004246 0.000016186 -0.000017634 41 8 -0.000000005 0.000004644 -0.000003203 42 6 0.000012898 0.000013948 0.000001810 43 6 0.000015492 0.000004564 0.000008280 44 6 -0.000007302 -0.000004335 0.000000112 45 6 0.000001470 0.000001493 0.000005493 46 6 -0.000000877 -0.000009002 0.000017025 47 1 0.000001013 -0.000007737 0.000001714 48 1 0.000001218 0.000000094 0.000004296 49 1 0.000002746 -0.000003094 0.000002805 50 1 0.000000171 -0.000004997 0.000001064 51 1 -0.000000787 0.000001959 0.000003018 52 8 -0.000023233 -0.000008705 -0.000001441 53 8 0.000003607 -0.000004213 -0.000023761 54 8 0.000004451 0.000002933 0.000003077 55 1 0.000000964 -0.000002961 0.000000459 56 8 0.000004215 -0.000004859 0.000001347 57 1 0.000000581 0.000001164 0.000003709 58 6 -0.000000251 -0.000009833 -0.000014792 59 8 -0.000010208 -0.000005459 0.000013383 60 8 -0.000003568 0.000005184 0.000005580 61 6 0.000012759 0.000000201 -0.000013913 62 1 -0.000002980 -0.000003895 -0.000001226 63 1 0.000001133 -0.000004512 0.000001018 64 1 -0.000001382 0.000001143 0.000000834 65 6 0.000006184 0.000024135 -0.000013292 66 6 -0.000006800 0.000019194 0.000005044 67 6 -0.000002693 -0.000001332 0.000003100 68 6 0.000030101 0.000010692 -0.000001379 69 6 -0.000017862 0.000000273 0.000025137 70 1 -0.000000372 0.000001845 0.000003560 71 1 -0.000003437 -0.000000533 -0.000002916 72 1 -0.000000342 -0.000001240 0.000000205 73 1 0.000001094 0.000002356 -0.000003283 74 1 0.000001272 0.000000713 -0.000002660 75 8 -0.000001276 -0.000016508 0.000006600 76 8 0.000002885 -0.000001479 -0.000009404 77 1 -0.000002804 0.000003695 -0.000003009 78 8 0.000003078 0.000005725 -0.000006602 79 1 -0.000004830 -0.000001503 -0.000001839 80 8 -0.000026919 -0.000005716 0.000011606 81 1 0.000005091 0.000000684 -0.000002811 82 6 0.000010151 0.000011667 0.000005971 83 8 -0.000000393 -0.000008435 -0.000001149 84 8 -0.000002182 -0.000002915 -0.000000628 85 6 -0.000006227 0.000008661 0.000001764 86 1 0.000000454 0.000001046 0.000001895 87 1 -0.000000051 0.000002610 0.000000869 88 1 0.000000905 0.000002702 0.000002300 89 6 -0.000003457 -0.000029621 0.000004535 90 1 0.000001260 0.000000240 -0.000003935 91 1 0.000001593 0.000000385 -0.000005639 92 1 -0.000002141 -0.000001829 -0.000006975 93 19 -0.000010809 0.000006617 -0.000013505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057131 RMS 0.000009750 Leave Link 716 at Thu Oct 23 14:49:25 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078955 RMS 0.000009210 Search for a local minimum. Step number 85 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92099D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -1.40D-07 DEPred=-1.04D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.66D-03 DXMaxT set to 1.87D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 1 ITU= 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00047 0.00180 0.00236 0.00307 0.00339 Eigenvalues --- 0.00380 0.00387 0.00408 0.00493 0.00542 Eigenvalues --- 0.00599 0.00655 0.00671 0.00763 0.00884 Eigenvalues --- 0.01032 0.01108 0.01184 0.01276 0.01326 Eigenvalues --- 0.01436 0.01503 0.01508 0.01539 0.01575 Eigenvalues --- 0.01605 0.01626 0.01711 0.01728 0.01804 Eigenvalues --- 0.01918 0.02065 0.02102 0.02187 0.02236 Eigenvalues --- 0.02478 0.02568 0.02792 0.02859 0.03031 Eigenvalues --- 0.03246 0.03503 0.03565 0.03623 0.03815 Eigenvalues --- 0.03976 0.04099 0.04136 0.04228 0.04379 Eigenvalues --- 0.04454 0.04493 0.04531 0.04625 0.04774 Eigenvalues --- 0.04846 0.04907 0.04961 0.05023 0.05093 Eigenvalues --- 0.05170 0.05296 0.05363 0.05422 0.05455 Eigenvalues --- 0.05574 0.05728 0.05794 0.05886 0.06040 Eigenvalues --- 0.06089 0.06164 0.06231 0.06341 0.06468 Eigenvalues --- 0.06549 0.06560 0.06592 0.06698 0.06799 Eigenvalues --- 0.06899 0.07080 0.07222 0.07400 0.07463 Eigenvalues --- 0.07555 0.07700 0.07772 0.07838 0.07945 Eigenvalues --- 0.08265 0.08431 0.08588 0.09045 0.09163 Eigenvalues --- 0.09591 0.09947 0.10106 0.10227 0.10307 Eigenvalues --- 0.10333 0.10341 0.10387 0.10664 0.10781 Eigenvalues --- 0.10785 0.10830 0.10957 0.11724 0.12012 Eigenvalues --- 0.12435 0.13400 0.13583 0.14681 0.15025 Eigenvalues --- 0.15227 0.15343 0.15651 0.15711 0.15868 Eigenvalues --- 0.15886 0.15931 0.15966 0.15988 0.15999 Eigenvalues --- 0.16007 0.16015 0.16019 0.16027 0.16033 Eigenvalues --- 0.16070 0.16091 0.16122 0.16183 0.16265 Eigenvalues --- 0.16456 0.16578 0.16682 0.16750 0.17282 Eigenvalues --- 0.17588 0.17806 0.18192 0.18644 0.19015 Eigenvalues --- 0.19064 0.19580 0.19928 0.19994 0.20217 Eigenvalues --- 0.21018 0.21372 0.21867 0.22171 0.22569 Eigenvalues --- 0.23290 0.23455 0.23655 0.23951 0.24350 Eigenvalues --- 0.24389 0.24914 0.24936 0.25026 0.25075 Eigenvalues --- 0.25246 0.25448 0.25686 0.26013 0.26063 Eigenvalues --- 0.26320 0.26433 0.26559 0.26627 0.26928 Eigenvalues --- 0.27099 0.27331 0.27964 0.28592 0.28658 Eigenvalues --- 0.28888 0.29356 0.29870 0.30226 0.30859 Eigenvalues --- 0.31328 0.31383 0.31458 0.31489 0.31538 Eigenvalues --- 0.31554 0.31654 0.31674 0.31719 0.31756 Eigenvalues --- 0.31814 0.31892 0.31973 0.31991 0.32017 Eigenvalues --- 0.32063 0.32098 0.32166 0.32816 0.33343 Eigenvalues --- 0.33361 0.33578 0.33974 0.34025 0.34082 Eigenvalues --- 0.34171 0.34187 0.34221 0.34238 0.34369 Eigenvalues --- 0.34383 0.34459 0.34515 0.35076 0.36056 Eigenvalues --- 0.37317 0.38753 0.38966 0.39637 0.40123 Eigenvalues --- 0.40169 0.40805 0.41296 0.41820 0.42622 Eigenvalues --- 0.43000 0.43264 0.43383 0.43448 0.43873 Eigenvalues --- 0.44029 0.44344 0.44469 0.44625 0.45033 Eigenvalues --- 0.45698 0.45838 0.45951 0.46150 0.46394 Eigenvalues --- 0.46830 0.48048 0.49601 0.51400 0.52337 Eigenvalues --- 0.52979 0.54207 0.55587 0.56522 0.56955 Eigenvalues --- 0.57534 0.57668 0.57779 0.57889 0.58018 Eigenvalues --- 0.58222 0.59884 0.64777 0.71352 0.85051 Eigenvalues --- 0.94831 0.97509 0.98120 1.00041 1.01572 Eigenvalues --- 1.74426 2.63671 5.09973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-3.81466450D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.13D-06 SmlDif= 1.00D-05 RMS Error= 0.1478894941D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.48457 -0.38395 -0.23051 0.08628 0.04362 Iteration 1 RMS(Cart)= 0.00060715 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.11D-03 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53574 0.00000 0.00001 0.00000 0.00000 2.53574 R2 2.57814 0.00000 -0.00002 0.00002 0.00000 2.57814 R3 2.83077 0.00000 0.00001 -0.00001 0.00000 2.83077 R4 2.89555 0.00000 0.00003 -0.00001 0.00002 2.89556 R5 2.06438 0.00000 -0.00001 -0.00001 -0.00001 2.06436 R6 2.75474 -0.00001 0.00009 -0.00002 0.00006 2.75481 R7 2.62350 0.00000 -0.00002 0.00001 -0.00001 2.62349 R8 2.89768 0.00000 -0.00002 0.00001 0.00000 2.89767 R9 2.08083 0.00000 0.00001 -0.00001 0.00000 2.08083 R10 2.66806 0.00001 -0.00002 0.00002 0.00000 2.66805 R11 2.83466 0.00001 -0.00002 0.00001 -0.00001 2.83465 R12 2.07597 0.00000 0.00000 0.00000 0.00000 2.07596 R13 2.70111 0.00001 0.00002 0.00001 0.00003 2.70114 R14 2.04492 0.00000 0.00000 0.00000 0.00001 2.04493 R15 2.71735 -0.00002 -0.00007 0.00000 -0.00007 2.71728 R16 1.83695 -0.00001 0.00001 -0.00001 0.00000 1.83695 R17 1.83587 0.00000 0.00000 0.00000 0.00000 1.83587 R18 2.52024 0.00000 0.00000 -0.00002 -0.00002 2.52022 R19 2.31639 0.00000 0.00000 0.00000 0.00000 2.31640 R20 2.73169 -0.00002 -0.00001 -0.00003 -0.00003 2.73165 R21 2.06406 0.00001 0.00000 0.00001 0.00001 2.06407 R22 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R23 2.06114 0.00000 0.00000 0.00000 0.00000 2.06115 R24 2.89922 -0.00001 -0.00002 -0.00001 -0.00002 2.89919 R25 2.07563 0.00000 0.00000 -0.00001 0.00000 2.07563 R26 2.68117 -0.00001 0.00001 0.00000 0.00001 2.68117 R27 2.88667 0.00001 -0.00001 0.00001 -0.00001 2.88667 R28 2.95386 0.00000 0.00006 -0.00004 0.00003 2.95389 R29 2.06193 0.00000 0.00001 0.00000 0.00001 2.06194 R30 2.70115 -0.00001 -0.00008 0.00000 -0.00008 2.70107 R31 2.64407 -0.00003 0.00007 -0.00005 0.00002 2.64409 R32 2.93286 0.00000 0.00002 0.00002 0.00004 2.93290 R33 2.07954 0.00000 0.00000 0.00000 -0.00001 2.07954 R34 2.67404 0.00002 -0.00002 0.00003 0.00001 2.67404 R35 2.89584 0.00000 0.00003 0.00001 0.00003 2.89588 R36 2.07797 0.00000 -0.00001 0.00000 -0.00001 2.07796 R37 2.67973 0.00000 0.00001 -0.00001 0.00001 2.67974 R38 2.06484 0.00000 0.00000 0.00000 0.00000 2.06485 R39 2.71302 -0.00002 -0.00005 0.00000 -0.00005 2.71297 R40 1.85293 -0.00001 -0.00002 -0.00001 -0.00002 1.85291 R41 1.83461 0.00000 0.00000 0.00000 0.00000 1.83460 R42 2.55202 -0.00001 0.00001 -0.00001 0.00000 2.55202 R43 2.28158 0.00000 -0.00001 0.00001 0.00000 2.28158 R44 2.73905 -0.00002 -0.00003 -0.00001 -0.00004 2.73901 R45 2.91510 0.00000 0.00002 -0.00001 0.00002 2.91512 R46 2.08304 0.00000 0.00000 0.00000 0.00000 2.08305 R47 2.69101 0.00000 -0.00001 -0.00001 -0.00002 2.69099 R48 2.89190 0.00001 -0.00001 0.00000 0.00000 2.89189 R49 2.90856 0.00000 0.00001 0.00003 0.00003 2.90859 R50 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R51 2.73369 0.00001 0.00003 0.00001 0.00003 2.73373 R52 2.65667 0.00000 -0.00002 0.00000 -0.00003 2.65664 R53 2.94944 0.00000 0.00000 0.00001 0.00001 2.94946 R54 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 R55 2.68123 0.00000 -0.00001 0.00001 -0.00001 2.68122 R56 2.90268 0.00000 0.00000 -0.00002 -0.00002 2.90266 R57 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R58 2.69542 0.00000 -0.00001 0.00000 -0.00001 2.69541 R59 2.05896 0.00000 0.00001 0.00000 0.00000 2.05896 R60 2.71216 0.00003 -0.00005 0.00004 0.00000 2.71216 R61 1.83970 0.00000 0.00000 0.00000 0.00000 1.83971 R62 1.83342 0.00000 0.00000 0.00000 0.00000 1.83341 R63 2.58196 0.00000 -0.00003 0.00001 -0.00002 2.58193 R64 2.27730 0.00000 0.00001 -0.00001 0.00001 2.27730 R65 6.47181 -0.00001 0.00001 -0.00042 -0.00041 6.47140 R66 2.74056 0.00001 0.00004 0.00001 0.00005 2.74060 R67 2.06698 0.00000 0.00000 -0.00001 0.00000 2.06698 R68 2.06109 0.00000 -0.00001 0.00000 -0.00001 2.06108 R69 2.06139 0.00000 -0.00001 0.00000 -0.00001 2.06138 R70 2.90387 0.00001 0.00002 0.00001 0.00003 2.90390 R71 2.08037 0.00000 -0.00001 0.00000 0.00000 2.08037 R72 2.69824 -0.00001 0.00002 -0.00002 0.00001 2.69825 R73 2.89437 0.00000 0.00000 0.00001 0.00001 2.89438 R74 2.89969 0.00000 -0.00001 0.00000 -0.00001 2.89968 R75 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R76 2.66689 0.00001 0.00002 0.00000 0.00002 2.66692 R77 2.67312 -0.00001 -0.00002 0.00000 -0.00002 2.67310 R78 2.90350 0.00000 -0.00001 0.00000 -0.00001 2.90348 R79 2.06071 0.00000 0.00001 0.00000 0.00000 2.06071 R80 2.69325 0.00000 0.00000 0.00001 0.00001 2.69325 R81 2.90928 0.00000 0.00000 -0.00003 -0.00002 2.90925 R82 2.07521 0.00000 0.00001 0.00000 0.00001 2.07522 R83 2.68960 0.00002 0.00000 0.00001 0.00001 2.68961 R84 2.07148 0.00000 0.00001 -0.00001 0.00000 2.07148 R85 1.83496 0.00000 0.00000 0.00000 0.00000 1.83496 R86 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R87 1.84401 -0.00001 0.00000 0.00001 0.00002 1.84403 R88 2.52030 -0.00001 0.00001 -0.00001 0.00000 2.52029 R89 2.29184 0.00001 0.00000 0.00000 0.00001 2.29184 R90 2.72885 -0.00001 -0.00002 0.00000 -0.00002 2.72883 R91 2.06462 0.00000 0.00000 0.00000 0.00000 2.06463 R92 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R93 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R94 2.06085 0.00000 0.00000 0.00000 0.00001 2.06086 R95 2.06240 0.00000 0.00001 0.00001 0.00001 2.06241 R96 2.06274 0.00000 0.00000 0.00000 0.00000 2.06273 A1 2.18041 0.00000 0.00003 -0.00001 0.00002 2.18044 A2 2.16928 0.00002 -0.00009 0.00006 -0.00003 2.16925 A3 1.92949 -0.00001 0.00006 -0.00004 0.00001 1.92950 A4 1.93201 0.00001 0.00005 0.00000 0.00006 1.93207 A5 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A6 1.86139 0.00001 -0.00003 0.00001 -0.00002 1.86137 A7 1.88889 0.00000 -0.00005 0.00004 -0.00001 1.88888 A8 1.97359 0.00000 0.00002 -0.00001 0.00001 1.97360 A9 1.87310 -0.00002 0.00001 -0.00005 -0.00005 1.87305 A10 1.92936 0.00000 0.00002 0.00000 0.00002 1.92938 A11 1.86360 0.00000 -0.00003 0.00002 -0.00001 1.86359 A12 1.93716 0.00000 -0.00001 0.00000 -0.00001 1.93715 A13 1.90509 0.00001 0.00001 0.00001 0.00002 1.90511 A14 1.87745 -0.00001 -0.00001 0.00002 0.00001 1.87746 A15 1.95161 0.00000 0.00001 -0.00005 -0.00003 1.95157 A16 1.92876 0.00000 -0.00001 0.00001 -0.00001 1.92875 A17 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A18 1.94367 0.00000 0.00001 0.00000 0.00002 1.94368 A19 1.90840 0.00000 0.00002 0.00001 0.00003 1.90843 A20 1.86232 0.00000 -0.00001 -0.00001 -0.00002 1.86230 A21 1.94365 0.00000 -0.00001 -0.00001 -0.00002 1.94363 A22 2.12182 0.00000 0.00002 -0.00002 0.00001 2.12183 A23 2.10025 -0.00001 -0.00001 -0.00001 -0.00002 2.10023 A24 2.06108 0.00000 -0.00001 0.00003 0.00001 2.06109 A25 2.04088 0.00000 -0.00007 0.00005 -0.00002 2.04087 A26 2.19970 0.00004 0.00007 0.00008 0.00015 2.19985 A27 1.86259 0.00000 0.00000 0.00002 0.00002 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0.00022 0.00010 0.00032 1.25478 D149 -0.85806 0.00000 0.00023 0.00013 0.00037 -0.85769 D150 0.36363 -0.00001 -0.00023 -0.00010 -0.00033 0.36330 D151 -1.76511 0.00000 -0.00023 -0.00011 -0.00034 -1.76544 D152 2.44433 -0.00001 -0.00023 -0.00009 -0.00032 2.44402 D153 -2.23644 0.00002 0.00021 -0.00004 0.00017 -2.23627 D154 -0.11082 0.00001 0.00024 -0.00005 0.00019 -0.11063 D155 1.92998 0.00002 0.00020 -0.00007 0.00013 1.93011 D156 0.29621 0.00001 -0.00011 -0.00013 -0.00023 0.29598 D157 2.34345 0.00001 -0.00010 -0.00013 -0.00023 2.34322 D158 -1.81575 0.00001 -0.00012 -0.00012 -0.00024 -1.81599 D159 2.35961 0.00000 -0.00012 -0.00011 -0.00023 2.35938 D160 -1.87635 0.00000 -0.00012 -0.00011 -0.00023 -1.87657 D161 0.24764 0.00000 -0.00013 -0.00010 -0.00024 0.24741 D162 -1.82710 0.00001 -0.00013 -0.00013 -0.00026 -1.82737 D163 0.22013 0.00000 -0.00013 -0.00013 -0.00026 0.21987 D164 2.34412 0.00000 -0.00015 -0.00012 -0.00027 2.34385 D165 0.88586 0.00000 0.00029 -0.00009 0.00020 0.88606 D166 3.03508 0.00000 0.00035 -0.00006 0.00029 3.03537 D167 -1.18100 0.00000 0.00032 -0.00007 0.00026 -1.18074 D168 -1.31417 0.00002 0.00008 0.00009 0.00018 -1.31399 D169 0.71674 0.00000 0.00007 0.00008 0.00014 0.71689 D170 2.83812 0.00000 0.00006 0.00010 0.00016 2.83829 D171 2.94503 0.00002 0.00010 0.00010 0.00020 2.94523 D172 -1.30724 0.00000 0.00008 0.00008 0.00016 -1.30708 D173 0.81414 0.00000 0.00007 0.00011 0.00018 0.81432 D174 0.85643 0.00002 0.00010 0.00011 0.00022 0.85665 D175 2.88734 -0.00001 0.00008 0.00010 0.00018 2.88752 D176 -1.27446 0.00000 0.00008 0.00012 0.00020 -1.27426 D177 -1.35509 0.00000 0.00001 0.00007 0.00008 -1.35501 D178 2.78375 0.00000 -0.00001 0.00007 0.00006 2.78381 D179 0.72291 0.00000 -0.00001 0.00008 0.00006 0.72297 D180 -3.11498 0.00001 -0.00009 0.00012 0.00003 -3.11495 D181 -1.06182 0.00001 -0.00011 0.00010 -0.00001 -1.06183 D182 1.10766 0.00001 -0.00012 0.00013 0.00000 1.10766 D183 0.94116 -0.00001 -0.00026 0.00011 -0.00014 0.94101 D184 -2.22144 -0.00001 -0.00030 0.00017 -0.00013 -2.22157 D185 2.19070 0.00003 -0.00017 0.00027 0.00010 2.19080 D186 1.27657 0.00000 -0.00030 -0.00017 -0.00047 1.27610 D187 -2.95729 0.00000 -0.00033 -0.00015 -0.00048 -2.95777 D188 -0.86779 0.00000 -0.00030 -0.00017 -0.00047 -0.86826 D189 -3.04562 0.00001 0.00000 -0.00002 -0.00002 -3.04564 D190 1.10443 -0.00001 0.00001 -0.00002 -0.00001 1.10442 D191 -0.98011 0.00000 0.00004 -0.00004 0.00000 -0.98010 D192 1.13044 0.00001 -0.00001 -0.00001 -0.00002 1.13042 D193 -1.00269 -0.00001 0.00000 -0.00001 -0.00001 -1.00271 D194 -3.08723 0.00000 0.00003 -0.00003 0.00000 -3.08723 D195 -1.01076 0.00001 0.00009 -0.00005 0.00003 -1.01073 D196 3.13929 -0.00001 0.00009 -0.00005 0.00004 3.13933 D197 1.05476 0.00000 0.00012 -0.00007 0.00005 1.05480 D198 0.98305 0.00000 0.00005 -0.00004 0.00001 0.98306 D199 -1.10581 0.00000 0.00002 -0.00002 0.00000 -1.10581 D200 3.14019 0.00000 0.00002 -0.00003 -0.00001 3.14019 D201 2.70480 0.00000 0.00051 -0.00019 0.00032 2.70511 D202 -0.49047 0.00000 0.00060 -0.00018 0.00042 -0.49005 D203 -1.53048 0.00000 0.00058 -0.00022 0.00035 -1.53012 D204 1.55744 0.00000 0.00068 -0.00022 0.00046 1.55790 D205 0.53964 0.00000 0.00056 -0.00021 0.00035 0.53999 D206 -2.65562 0.00000 0.00066 -0.00021 0.00045 -2.65517 D207 2.99011 0.00000 0.00001 -0.00001 0.00000 2.99011 D208 0.93511 0.00000 0.00003 0.00000 0.00003 0.93515 D209 -1.10225 0.00000 0.00004 0.00000 0.00004 -1.10221 D210 0.96537 0.00000 0.00004 -0.00002 0.00002 0.96539 D211 -1.08962 0.00000 0.00006 -0.00001 0.00005 -1.08957 D212 -3.12698 0.00000 0.00006 -0.00001 0.00006 -3.12693 D213 -1.19115 0.00000 0.00004 0.00000 0.00004 -1.19111 D214 3.03704 0.00000 0.00006 0.00001 0.00007 3.03711 D215 0.99968 0.00000 0.00006 0.00001 0.00008 0.99976 D216 -0.94962 0.00000 -0.00005 0.00005 0.00000 -0.94962 D217 -3.04401 0.00000 -0.00004 0.00004 0.00000 -3.04401 D218 1.12855 0.00000 -0.00004 0.00003 -0.00001 1.12854 D219 -2.96884 0.00000 -0.00009 -0.00002 -0.00012 -2.96896 D220 -0.86538 0.00000 -0.00006 0.00000 -0.00007 -0.86545 D221 1.18023 0.00000 -0.00006 -0.00001 -0.00007 1.18016 D222 -1.03552 0.00000 -0.00003 -0.00005 -0.00008 -1.03560 D223 0.99039 0.00000 -0.00004 -0.00009 -0.00013 0.99026 D224 3.10897 0.00000 0.00000 -0.00009 -0.00009 3.10888 D225 1.01599 0.00000 -0.00006 -0.00004 -0.00010 1.01589 D226 3.04190 0.00000 -0.00006 -0.00009 -0.00015 3.04175 D227 -1.12270 0.00000 -0.00003 -0.00009 -0.00012 -1.12282 D228 3.06004 0.00000 -0.00008 -0.00006 -0.00014 3.05990 D229 -1.19724 0.00000 -0.00008 -0.00010 -0.00019 -1.19742 D230 0.92134 0.00000 -0.00005 -0.00010 -0.00015 0.92119 D231 -0.79934 0.00000 -0.00013 -0.00002 -0.00014 -0.79948 D232 1.35881 0.00000 -0.00009 -0.00001 -0.00010 1.35871 D233 -2.85699 0.00000 -0.00012 -0.00002 -0.00014 -2.85713 D234 -1.00000 0.00001 0.00001 0.00006 0.00007 -0.99993 D235 1.04191 0.00000 0.00000 0.00004 0.00004 1.04196 D236 3.11729 0.00000 0.00000 0.00006 0.00005 3.11735 D237 -3.05117 0.00000 -0.00003 0.00009 0.00006 -3.05111 D238 -1.00926 0.00000 -0.00003 0.00007 0.00004 -1.00922 D239 1.06613 0.00000 -0.00004 0.00008 0.00004 1.06617 D240 1.14954 0.00001 -0.00001 0.00013 0.00012 1.14966 D241 -3.09173 0.00001 -0.00001 0.00011 0.00010 -3.09163 D242 -1.01635 0.00001 -0.00002 0.00012 0.00010 -1.01624 D243 -1.51749 0.00000 0.00074 0.00056 0.00130 -1.51618 D244 2.65311 0.00000 0.00075 0.00053 0.00128 2.65439 D245 0.59779 0.00000 0.00079 0.00058 0.00137 0.59915 D246 3.09234 0.00000 0.00009 -0.00001 0.00008 3.09242 D247 0.00613 0.00000 -0.00001 -0.00001 -0.00003 0.00610 D248 1.06643 0.00000 0.00008 0.00001 0.00009 1.06652 D249 -3.13093 0.00000 0.00007 0.00001 0.00009 -3.13084 D250 -1.04165 0.00000 0.00007 0.00002 0.00009 -1.04157 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004105 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-5.620557D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:49:25 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361913 0.034561 2.119766 2 6 0 -4.448240 -0.470485 0.033400 3 6 0 -5.743979 0.033020 0.677903 4 6 0 -5.808086 -0.382015 2.152657 5 6 0 -4.490296 -0.135859 2.825661 6 1 0 -6.575097 -0.440832 0.132754 7 1 0 -6.583047 0.228713 2.635633 8 1 0 -4.468179 -0.105937 3.907151 9 1 0 -4.414974 -1.562391 0.035314 10 8 0 -3.283158 0.022414 0.757802 11 8 0 -4.401595 0.073162 -1.243170 12 8 0 -5.819372 1.441995 0.627987 13 1 0 -5.659536 1.698037 -0.296037 14 8 0 -6.084769 -1.777692 2.289284 15 1 0 -7.031721 -1.915079 2.121289 16 6 0 -2.036925 0.392465 2.719972 17 8 0 -1.657363 -0.081719 3.907276 18 8 0 -1.270595 1.151596 2.137729 19 6 0 -2.220144 -1.238566 4.566469 20 1 0 -2.906982 -0.911022 5.350049 21 1 0 -2.735254 -1.892456 3.861873 22 1 0 -1.372178 -1.754235 5.018898 23 6 0 -2.532697 0.163835 -2.798835 24 6 0 -1.318197 -1.297931 -1.223783 25 6 0 -2.214490 -2.479278 -1.718202 26 6 0 -3.544833 -2.054881 -2.395591 27 6 0 -3.833252 -0.549885 -2.407824 28 1 0 -2.200756 -0.225298 -3.770856 29 1 0 -2.472239 -3.035443 -0.804298 30 1 0 -3.396715 -2.301870 -3.456815 31 1 0 -4.567138 -0.356615 -3.193943 32 1 0 -1.536065 -1.155779 -0.164113 33 8 0 -1.513377 -0.017718 -1.828752 34 8 0 0.048203 -1.599038 -1.229222 35 8 0 -1.563396 -3.334929 -2.638140 36 1 0 -0.762217 -3.708631 -2.214026 37 8 0 -4.678321 -2.737075 -1.885006 38 1 0 -4.599350 -3.673081 -2.130300 39 6 0 -2.807728 1.648135 -3.032599 40 8 0 -2.082656 2.489929 -2.264862 41 8 0 -3.616742 2.011502 -3.851856 42 6 0 1.679696 -0.409771 -2.603740 43 6 0 2.614693 -1.059175 -0.457960 44 6 0 2.977703 -2.339082 -1.231960 45 6 0 1.837124 -2.812934 -2.186211 46 6 0 0.826034 -1.683249 -2.432946 47 1 0 2.531122 -0.671913 -3.252909 48 1 0 3.156927 -3.124945 -0.482649 49 1 0 2.320770 -3.055969 -3.141038 50 1 0 0.206539 -1.875110 -3.308473 51 1 0 1.830997 -1.267872 0.265475 52 8 0 2.155585 0.002666 -1.326544 53 8 0 3.763829 -0.555429 0.176151 54 8 0 4.128239 -2.123223 -2.033700 55 1 0 4.800829 -1.735839 -1.446062 56 8 0 1.113216 -3.935879 -1.686791 57 1 0 1.644923 -4.734690 -1.829888 58 6 0 0.954577 0.739751 -3.307083 59 8 0 1.245770 2.011590 -2.901611 60 8 0 0.138850 0.542678 -4.171959 61 6 0 2.632021 2.437490 -2.887895 62 1 0 2.967704 2.589189 -3.917799 63 1 0 2.643332 3.392073 -2.360430 64 1 0 3.267716 1.716325 -2.372400 65 6 0 5.063696 0.294436 1.971959 66 6 0 4.373692 2.554448 1.544469 67 6 0 2.962552 2.080320 1.172450 68 6 0 2.640359 0.795356 1.950756 69 6 0 3.688831 -0.269430 1.580578 70 1 0 5.074317 0.432210 3.064137 71 1 0 2.952822 1.849160 0.106793 72 1 0 2.747249 0.988861 3.026436 73 1 0 3.502485 -1.194270 2.138748 74 1 0 4.696068 3.378033 0.897866 75 8 0 5.330770 1.540251 1.327463 76 8 0 4.294066 2.971979 2.893637 77 1 0 5.119770 3.425734 3.128577 78 8 0 1.983030 3.097237 1.366448 79 1 0 2.154003 3.497117 2.237636 80 8 0 1.323828 0.326685 1.680916 81 1 0 0.679187 0.751799 2.277520 82 6 0 6.181174 -0.700247 1.643684 83 8 0 7.356102 -0.096937 1.458568 84 8 0 6.000325 -1.899265 1.621025 85 6 0 8.474033 -0.975721 1.207155 86 1 0 8.304492 -1.552594 0.294935 87 1 0 9.335723 -0.319148 1.093986 88 1 0 8.613805 -1.661074 2.046286 89 6 0 -2.314181 3.893349 -2.543479 90 1 0 -1.665722 4.440122 -1.858015 91 1 0 -2.054338 4.115742 -3.579883 92 1 0 -3.361314 4.145517 -2.366258 93 19 0 -0.175757 1.787972 -0.249158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804099 0.0376928 0.0345297 Leave Link 202 at Thu Oct 23 14:49:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9444.0338996523 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:49:25 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:49:28 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:49:29 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000047 -0.000012 0.000032 Rot= 1.000000 -0.000008 -0.000002 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:49:31 2014, MaxMem= 1048576000 cpu: 17.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07347108878 DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07347108878 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.77D-04 OVMax= 1.93D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 E= -3496.07347295003 Delta-E= -0.000001861252 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07347295003 IErMin= 2 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.106D+01 Coeff: -0.567D-01 0.106D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=3.87D-05 DE=-1.86D-06 OVMax= 2.76D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.07D+00 E= -3496.07347295110 Delta-E= -0.000000001070 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07347295110 IErMin= 3 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-08 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.633D+00 0.415D+00 Coeff: -0.485D-01 0.633D+00 0.415D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.35D-05 DE=-1.07D-09 OVMax= 1.86D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.08D+00 4.80D-01 E= -3496.07347297651 Delta-E= -0.000000025411 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07347297651 IErMin= 4 ErrMin= 7.03D-07 ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.196D+00 0.198D+00 0.623D+00 Coeff: -0.164D-01 0.196D+00 0.198D+00 0.623D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=6.13D-06 DE=-2.54D-08 OVMax= 7.97D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.09D+00 5.13D-01 7.73D-01 E= -3496.07347297791 Delta-E= -0.000000001392 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07347297791 IErMin= 5 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.613D-01 0.881D-01 0.428D+00 0.428D+00 Coeff: -0.559D-02 0.613D-01 0.881D-01 0.428D+00 0.428D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.65D-06 DE=-1.39D-09 OVMax= 3.72D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.09D+00 5.21D-01 8.39D-01 5.60D-01 E= -3496.07347297779 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -3496.07347297791 IErMin= 6 ErrMin= 8.13D-08 ErrMax= 8.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 5.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03 0.753D-03 0.139D-01 0.114D+00 0.194D+00 0.678D+00 Coeff: -0.355D-03 0.753D-03 0.139D-01 0.114D+00 0.194D+00 0.678D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=4.24D-07 DE= 1.15D-10 OVMax= 6.44D-07 SCF Done: E(RB3LYP) = -3496.07347298 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470014244706D+03 PE=-2.706001847703D+04 EE= 1.064989685969D+04 Leave Link 502 at Thu Oct 23 14:52:31 2014, MaxMem= 1048576000 cpu: 1433.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:52:31 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:52:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:54:08 2014, MaxMem= 1048576000 cpu: 770.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.64760190D-01 5.91501516D-02 1.66298790D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001715 -0.000000485 0.000019613 2 6 0.000005661 0.000015669 0.000025028 3 6 -0.000001397 -0.000013441 -0.000006326 4 6 0.000002257 0.000014947 -0.000000869 5 6 -0.000005651 0.000001776 -0.000005207 6 1 -0.000001194 -0.000000685 0.000001007 7 1 -0.000001570 -0.000000111 -0.000000817 8 1 0.000002913 0.000003673 0.000001423 9 1 -0.000000647 0.000000593 -0.000001790 10 8 -0.000005502 -0.000006593 -0.000016164 11 8 0.000011111 -0.000032656 0.000001498 12 8 0.000002652 0.000007921 -0.000001810 13 1 -0.000002852 -0.000005474 0.000003987 14 8 0.000000472 -0.000004872 0.000000347 15 1 0.000001045 0.000001844 0.000000946 16 6 -0.000001877 0.000017164 -0.000019994 17 8 -0.000007105 -0.000016226 0.000010095 18 8 0.000002461 -0.000003180 0.000000075 19 6 0.000011605 0.000018169 -0.000010063 20 1 -0.000002972 0.000003155 0.000002729 21 1 -0.000002057 0.000001926 0.000002806 22 1 -0.000000155 0.000003607 0.000002861 23 6 0.000000382 -0.000012958 -0.000000955 24 6 0.000013856 -0.000007442 -0.000001428 25 6 -0.000001174 0.000015241 0.000023530 26 6 -0.000005660 0.000000775 -0.000001214 27 6 0.000001989 0.000017425 -0.000013205 28 1 0.000002408 -0.000002982 -0.000002897 29 1 0.000002381 -0.000002500 -0.000001602 30 1 0.000000361 -0.000005328 0.000003504 31 1 0.000000717 -0.000003479 -0.000002335 32 1 -0.000002804 0.000000864 0.000004739 33 8 0.000000589 0.000007718 -0.000003126 34 8 -0.000020736 -0.000002060 -0.000004189 35 8 0.000011420 -0.000013283 -0.000013814 36 1 -0.000003145 -0.000002065 0.000002390 37 8 -0.000001683 -0.000005078 0.000005691 38 1 0.000000189 -0.000002526 -0.000000357 39 6 0.000011366 0.000000675 0.000008034 40 8 -0.000004550 0.000004487 -0.000010156 41 8 -0.000002725 0.000000216 -0.000003272 42 6 0.000007390 0.000007009 0.000006632 43 6 0.000002024 0.000006686 0.000000241 44 6 -0.000004168 -0.000004993 0.000003567 45 6 0.000000510 0.000001000 0.000002791 46 6 0.000002518 -0.000004657 0.000006696 47 1 0.000001173 -0.000006761 0.000000827 48 1 0.000000170 0.000000864 0.000003894 49 1 0.000001330 -0.000002338 0.000001885 50 1 -0.000000553 -0.000003539 0.000001396 51 1 -0.000000684 0.000000762 0.000001731 52 8 -0.000010011 -0.000005313 0.000005256 53 8 0.000009115 -0.000003338 -0.000018765 54 8 0.000003380 0.000001812 -0.000001622 55 1 -0.000001137 -0.000001542 0.000001373 56 8 0.000004774 -0.000002870 0.000004896 57 1 -0.000000089 -0.000000377 0.000003511 58 6 -0.000005036 -0.000016940 -0.000022513 59 8 0.000001207 0.000004198 0.000011485 60 8 -0.000001812 0.000002015 0.000008581 61 6 0.000001564 -0.000002288 -0.000012721 62 1 -0.000002516 -0.000002244 -0.000001254 63 1 0.000002318 -0.000004118 0.000001351 64 1 0.000000411 0.000001427 0.000002233 65 6 0.000003534 0.000019360 -0.000013824 66 6 -0.000006819 0.000011852 0.000005010 67 6 -0.000004367 -0.000000258 -0.000003183 68 6 0.000021006 0.000003607 0.000002560 69 6 -0.000010680 0.000001813 0.000024461 70 1 -0.000001038 0.000001850 0.000004291 71 1 -0.000003226 0.000000561 -0.000002378 72 1 -0.000002515 0.000002807 -0.000000609 73 1 0.000002276 0.000002499 -0.000002700 74 1 0.000000652 0.000000030 -0.000003039 75 8 0.000001087 -0.000013359 0.000005893 76 8 0.000003423 0.000000244 -0.000006781 77 1 -0.000003091 0.000004567 -0.000002700 78 8 0.000004047 0.000006684 -0.000005387 79 1 -0.000003945 -0.000000813 -0.000001480 80 8 -0.000015219 0.000004062 0.000004883 81 1 0.000002672 -0.000003047 -0.000002796 82 6 0.000005877 0.000008646 -0.000006163 83 8 -0.000002518 -0.000002629 0.000004252 84 8 -0.000002475 -0.000000935 0.000003377 85 6 -0.000001909 0.000004735 0.000000854 86 1 0.000000500 0.000001254 0.000002189 87 1 -0.000000387 0.000002827 0.000000612 88 1 0.000000486 0.000003225 0.000002186 89 6 -0.000000745 -0.000015440 0.000000980 90 1 -0.000000124 -0.000001358 -0.000004444 91 1 -0.000000006 -0.000001244 -0.000004798 92 1 -0.000001698 -0.000001968 -0.000005381 93 19 -0.000008768 0.000001552 -0.000006071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032656 RMS 0.000007200 Leave Link 716 at Thu Oct 23 14:54:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034304 RMS 0.000005883 Search for a local minimum. Step number 86 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58834D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -7.95D-08 DEPred=-5.62D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.66D-03 DXMaxT set to 1.87D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 1 ITU= 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 0 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00047 0.00181 0.00218 0.00306 0.00325 Eigenvalues --- 0.00379 0.00395 0.00417 0.00515 0.00529 Eigenvalues --- 0.00572 0.00656 0.00666 0.00766 0.00875 Eigenvalues --- 0.01027 0.01057 0.01188 0.01275 0.01324 Eigenvalues --- 0.01435 0.01450 0.01504 0.01541 0.01575 Eigenvalues --- 0.01598 0.01608 0.01711 0.01725 0.01809 Eigenvalues --- 0.01920 0.02061 0.02104 0.02182 0.02236 Eigenvalues --- 0.02443 0.02563 0.02792 0.02838 0.03046 Eigenvalues --- 0.03239 0.03495 0.03527 0.03618 0.03819 Eigenvalues --- 0.03986 0.04104 0.04204 0.04216 0.04389 Eigenvalues --- 0.04439 0.04495 0.04530 0.04636 0.04766 Eigenvalues --- 0.04850 0.04913 0.04930 0.05029 0.05096 Eigenvalues --- 0.05168 0.05284 0.05362 0.05405 0.05454 Eigenvalues --- 0.05574 0.05724 0.05794 0.05880 0.06046 Eigenvalues --- 0.06089 0.06202 0.06238 0.06346 0.06488 Eigenvalues --- 0.06557 0.06565 0.06594 0.06711 0.06811 Eigenvalues --- 0.06909 0.07063 0.07223 0.07392 0.07464 Eigenvalues --- 0.07562 0.07708 0.07768 0.07853 0.07952 Eigenvalues --- 0.08269 0.08347 0.08579 0.09031 0.09163 Eigenvalues --- 0.09605 0.09956 0.10094 0.10246 0.10282 Eigenvalues --- 0.10331 0.10342 0.10388 0.10648 0.10776 Eigenvalues --- 0.10781 0.10829 0.10965 0.11720 0.12015 Eigenvalues --- 0.12446 0.13414 0.13596 0.14677 0.15018 Eigenvalues --- 0.15224 0.15378 0.15620 0.15708 0.15865 Eigenvalues --- 0.15883 0.15914 0.15959 0.15986 0.15999 Eigenvalues --- 0.16008 0.16015 0.16018 0.16026 0.16029 Eigenvalues --- 0.16058 0.16090 0.16122 0.16191 0.16272 Eigenvalues --- 0.16439 0.16546 0.16669 0.16762 0.17329 Eigenvalues --- 0.17604 0.17784 0.18185 0.18633 0.19001 Eigenvalues --- 0.19059 0.19578 0.19909 0.19958 0.20250 Eigenvalues --- 0.21038 0.21242 0.21892 0.22210 0.22539 Eigenvalues --- 0.23334 0.23467 0.23642 0.23972 0.24342 Eigenvalues --- 0.24359 0.24902 0.24953 0.25023 0.25105 Eigenvalues --- 0.25272 0.25486 0.25684 0.25972 0.26093 Eigenvalues --- 0.26277 0.26435 0.26606 0.26634 0.26968 Eigenvalues --- 0.27069 0.27344 0.27907 0.28604 0.28677 Eigenvalues --- 0.28856 0.29295 0.29812 0.30218 0.30741 Eigenvalues --- 0.31340 0.31377 0.31470 0.31493 0.31536 Eigenvalues --- 0.31556 0.31643 0.31672 0.31722 0.31755 Eigenvalues --- 0.31810 0.31895 0.31962 0.31989 0.32025 Eigenvalues --- 0.32073 0.32111 0.32169 0.32692 0.33330 Eigenvalues --- 0.33370 0.33567 0.33928 0.34011 0.34083 Eigenvalues --- 0.34165 0.34193 0.34221 0.34238 0.34356 Eigenvalues --- 0.34385 0.34426 0.34462 0.35143 0.36235 Eigenvalues --- 0.36979 0.38709 0.38945 0.39525 0.40083 Eigenvalues --- 0.40479 0.40805 0.41321 0.41838 0.42877 Eigenvalues --- 0.43000 0.43194 0.43300 0.43452 0.43730 Eigenvalues --- 0.43965 0.44315 0.44425 0.44617 0.45007 Eigenvalues --- 0.45589 0.45837 0.46020 0.46300 0.46601 Eigenvalues --- 0.46853 0.48031 0.49475 0.51369 0.52340 Eigenvalues --- 0.52975 0.54205 0.55536 0.56519 0.56933 Eigenvalues --- 0.57549 0.57656 0.57807 0.57899 0.58014 Eigenvalues --- 0.58222 0.59674 0.64936 0.73973 0.84828 Eigenvalues --- 0.94254 0.97481 0.98056 0.99812 1.01660 Eigenvalues --- 1.67910 2.65504 4.97973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-1.72195805D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.81D-07 SmlDif= 1.00D-05 RMS Error= 0.9879805688D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.36881 -0.17946 -0.44039 0.18547 0.06556 Iteration 1 RMS(Cart)= 0.00032126 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.83D-03 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53574 0.00000 0.00000 0.00000 -0.00001 2.53574 R2 2.57814 0.00000 0.00001 0.00001 0.00001 2.57815 R3 2.83077 0.00000 0.00000 -0.00001 -0.00002 2.83075 R4 2.89556 0.00000 0.00002 -0.00001 0.00001 2.89557 R5 2.06436 0.00000 -0.00001 0.00000 -0.00001 2.06436 R6 2.75481 -0.00002 0.00003 -0.00003 0.00000 2.75480 R7 2.62349 0.00000 0.00002 0.00001 0.00003 2.62352 R8 2.89767 0.00000 -0.00001 -0.00001 -0.00002 2.89765 R9 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 R10 2.66805 0.00000 0.00000 0.00001 0.00001 2.66806 R11 2.83465 0.00000 -0.00001 -0.00001 -0.00001 2.83464 R12 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R13 2.70114 0.00000 0.00003 0.00000 0.00003 2.70117 R14 2.04493 0.00000 0.00001 0.00000 0.00001 2.04494 R15 2.71728 0.00000 -0.00004 0.00001 -0.00003 2.71725 R16 1.83695 -0.00001 0.00000 0.00000 -0.00001 1.83695 R17 1.83587 0.00000 0.00000 0.00000 0.00000 1.83587 R18 2.52022 0.00001 -0.00001 0.00000 0.00000 2.52022 R19 2.31640 0.00000 0.00000 0.00000 0.00000 2.31640 R20 2.73165 -0.00002 -0.00004 -0.00001 -0.00004 2.73161 R21 2.06407 0.00000 0.00001 0.00000 0.00001 2.06408 R22 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R23 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R24 2.89919 0.00000 -0.00001 0.00001 0.00000 2.89919 R25 2.07563 0.00000 0.00001 0.00000 0.00001 2.07564 R26 2.68117 -0.00001 0.00000 -0.00001 -0.00001 2.68116 R27 2.88667 0.00000 -0.00001 0.00001 0.00000 2.88667 R28 2.95389 -0.00001 0.00002 -0.00002 -0.00001 2.95388 R29 2.06194 0.00000 0.00000 0.00001 0.00001 2.06196 R30 2.70107 0.00000 -0.00002 0.00002 0.00000 2.70107 R31 2.64409 -0.00003 -0.00001 -0.00003 -0.00004 2.64406 R32 2.93290 0.00000 0.00002 0.00001 0.00003 2.93293 R33 2.07954 0.00000 -0.00001 -0.00001 -0.00001 2.07952 R34 2.67404 0.00002 0.00002 0.00004 0.00006 2.67410 R35 2.89588 0.00000 0.00002 0.00000 0.00001 2.89589 R36 2.07796 0.00000 -0.00001 0.00000 -0.00001 2.07795 R37 2.67974 0.00000 0.00001 0.00001 0.00002 2.67976 R38 2.06485 0.00000 0.00001 0.00000 0.00000 2.06485 R39 2.71297 -0.00001 -0.00003 0.00001 -0.00002 2.71294 R40 1.85291 0.00000 -0.00002 0.00000 -0.00001 1.85290 R41 1.83460 0.00000 0.00000 0.00000 0.00000 1.83460 R42 2.55202 -0.00001 0.00000 -0.00001 -0.00001 2.55200 R43 2.28158 0.00000 0.00000 0.00000 0.00000 2.28159 R44 2.73901 -0.00001 -0.00004 0.00000 -0.00004 2.73897 R45 2.91512 -0.00001 0.00001 0.00000 0.00001 2.91513 R46 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 R47 2.69099 0.00000 -0.00002 0.00000 -0.00002 2.69097 R48 2.89189 0.00001 0.00000 0.00001 0.00000 2.89190 R49 2.90859 0.00000 0.00001 0.00001 0.00002 2.90862 R50 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R51 2.73373 0.00000 0.00001 -0.00001 0.00000 2.73373 R52 2.65664 0.00000 -0.00001 0.00001 -0.00001 2.65664 R53 2.94946 0.00000 -0.00001 0.00000 0.00000 2.94945 R54 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 R55 2.68122 0.00000 0.00001 0.00000 0.00001 2.68124 R56 2.90266 0.00000 -0.00001 -0.00001 -0.00002 2.90265 R57 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R58 2.69541 0.00000 0.00000 0.00000 0.00000 2.69540 R59 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R60 2.71216 0.00002 0.00003 0.00001 0.00004 2.71220 R61 1.83971 0.00000 0.00000 0.00000 0.00000 1.83971 R62 1.83341 0.00000 0.00000 0.00000 0.00000 1.83341 R63 2.58193 0.00001 0.00000 0.00002 0.00001 2.58195 R64 2.27730 -0.00001 0.00000 0.00000 0.00000 2.27730 R65 6.47140 0.00000 -0.00011 -0.00008 -0.00019 6.47121 R66 2.74060 0.00000 0.00003 0.00000 0.00003 2.74063 R67 2.06698 0.00000 0.00000 0.00000 -0.00001 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-0.00003 0.00020 2.19100 D186 1.27610 0.00000 0.00005 -0.00001 0.00004 1.27614 D187 -2.95777 0.00000 0.00007 -0.00001 0.00006 -2.95771 D188 -0.86826 0.00000 0.00004 -0.00003 0.00001 -0.86825 D189 -3.04564 0.00001 0.00003 0.00002 0.00005 -3.04558 D190 1.10442 0.00000 0.00002 0.00003 0.00005 1.10447 D191 -0.98010 0.00000 0.00001 0.00001 0.00002 -0.98009 D192 1.13042 0.00001 0.00002 0.00002 0.00004 1.13046 D193 -1.00271 0.00000 0.00000 0.00003 0.00003 -1.00267 D194 -3.08723 0.00000 -0.00001 0.00001 0.00000 -3.08723 D195 -1.01073 0.00000 0.00000 0.00003 0.00004 -1.01069 D196 3.13933 0.00000 -0.00001 0.00004 0.00003 3.13936 D197 1.05480 0.00000 -0.00002 0.00002 0.00000 1.05481 D198 0.98306 0.00000 0.00002 -0.00004 -0.00002 0.98303 D199 -1.10581 0.00000 0.00001 -0.00004 -0.00003 -1.10584 D200 3.14019 0.00000 0.00000 -0.00002 -0.00002 3.14016 D201 2.70511 0.00000 -0.00030 0.00056 0.00025 2.70537 D202 -0.49005 0.00000 -0.00026 0.00048 0.00022 -0.48984 D203 -1.53012 0.00000 -0.00033 0.00056 0.00023 -1.52989 D204 1.55790 0.00000 -0.00029 0.00048 0.00019 1.55809 D205 0.53999 0.00000 -0.00030 0.00054 0.00024 0.54023 D206 -2.65517 0.00000 -0.00026 0.00046 0.00020 -2.65497 D207 2.99011 0.00000 -0.00001 0.00000 -0.00001 2.99010 D208 0.93515 0.00000 -0.00001 0.00001 0.00000 0.93514 D209 -1.10221 0.00000 0.00000 0.00000 0.00000 -1.10221 D210 0.96539 0.00000 -0.00001 0.00002 0.00001 0.96540 D211 -1.08957 0.00000 0.00000 0.00002 0.00002 -1.08956 D212 -3.12693 0.00000 0.00001 0.00001 0.00002 -3.12691 D213 -1.19111 0.00000 0.00000 0.00001 0.00001 -1.19110 D214 3.03711 0.00000 0.00001 0.00001 0.00002 3.03713 D215 0.99976 0.00000 0.00002 0.00000 0.00002 0.99978 D216 -0.94962 0.00000 -0.00001 0.00002 0.00001 -0.94961 D217 -3.04401 0.00000 -0.00001 0.00003 0.00001 -3.04399 D218 1.12854 0.00000 -0.00001 0.00002 0.00001 1.12856 D219 -2.96896 0.00000 -0.00001 0.00002 0.00001 -2.96895 D220 -0.86545 0.00000 0.00002 0.00002 0.00003 -0.86542 D221 1.18016 0.00000 0.00001 0.00002 0.00003 1.18019 D222 -1.03560 0.00000 -0.00001 -0.00003 -0.00004 -1.03564 D223 0.99026 0.00000 -0.00003 -0.00001 -0.00004 0.99022 D224 3.10888 0.00000 -0.00002 -0.00002 -0.00004 3.10883 D225 1.01589 0.00000 0.00000 -0.00004 -0.00004 1.01585 D226 3.04175 0.00000 -0.00002 -0.00001 -0.00003 3.04172 D227 -1.12282 0.00000 -0.00001 -0.00003 -0.00004 -1.12286 D228 3.05990 0.00000 -0.00002 -0.00003 -0.00005 3.05985 D229 -1.19742 0.00000 -0.00004 -0.00001 -0.00004 -1.19747 D230 0.92119 0.00000 -0.00003 -0.00002 -0.00005 0.92114 D231 -0.79948 0.00000 -0.00014 -0.00006 -0.00020 -0.79969 D232 1.35871 0.00000 -0.00013 -0.00008 -0.00020 1.35850 D233 -2.85713 0.00000 -0.00014 -0.00007 -0.00021 -2.85734 D234 -0.99993 0.00000 0.00001 0.00002 0.00003 -0.99991 D235 1.04196 0.00000 -0.00001 0.00000 0.00000 1.04195 D236 3.11735 0.00000 0.00000 0.00002 0.00002 3.11736 D237 -3.05111 0.00000 0.00000 0.00000 0.00000 -3.05110 D238 -1.00922 0.00000 -0.00001 -0.00001 -0.00002 -1.00924 D239 1.06617 0.00000 0.00000 0.00000 0.00000 1.06617 D240 1.14966 0.00000 0.00003 0.00001 0.00004 1.14970 D241 -3.09163 0.00000 0.00001 0.00000 0.00001 -3.09162 D242 -1.01624 0.00000 0.00002 0.00001 0.00003 -1.01621 D243 -1.51618 0.00000 0.00021 0.00044 0.00064 -1.51554 D244 2.65439 0.00000 0.00019 0.00044 0.00062 2.65502 D245 0.59915 0.00000 0.00023 0.00043 0.00066 0.59981 D246 3.09242 0.00000 0.00001 -0.00004 -0.00003 3.09239 D247 0.00610 0.00000 -0.00003 0.00004 0.00001 0.00611 D248 1.06652 0.00000 -0.00001 0.00000 -0.00001 1.06652 D249 -3.13084 0.00000 0.00000 0.00000 -0.00001 -3.13085 D250 -1.04157 0.00000 0.00000 0.00000 -0.00001 -1.04157 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001831 0.001800 NO RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-2.496980D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:54:08 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361826 0.034731 2.119901 2 6 0 -4.448104 -0.470533 0.033537 3 6 0 -5.743844 0.033037 0.678000 4 6 0 -5.807981 -0.381846 2.152785 5 6 0 -4.490233 -0.135521 2.825793 6 1 0 -6.574971 -0.440834 0.132879 7 1 0 -6.583027 0.228840 2.635673 8 1 0 -4.468123 -0.105371 3.907280 9 1 0 -4.414869 -1.562435 0.035436 10 8 0 -3.282996 0.022306 0.757937 11 8 0 -4.401416 0.073111 -1.243050 12 8 0 -5.819199 1.442014 0.627991 13 1 0 -5.659349 1.697968 -0.296052 14 8 0 -6.084531 -1.777552 2.289534 15 1 0 -7.031442 -1.915048 2.121395 16 6 0 -2.036876 0.392733 2.720110 17 8 0 -1.657353 -0.081388 3.907450 18 8 0 -1.270536 1.151845 2.137856 19 6 0 -2.220106 -1.238188 4.566698 20 1 0 -2.906912 -0.910611 5.350300 21 1 0 -2.735277 -1.892101 3.862166 22 1 0 -1.372137 -1.753861 5.019120 23 6 0 -2.532678 0.163683 -2.798888 24 6 0 -1.318259 -1.298128 -1.223891 25 6 0 -2.214548 -2.479399 -1.718492 26 6 0 -3.545023 -2.054930 -2.395614 27 6 0 -3.833290 -0.549898 -2.407813 28 1 0 -2.200707 -0.225589 -3.770848 29 1 0 -2.472139 -3.035846 -0.804723 30 1 0 -3.397159 -2.301997 -3.456849 31 1 0 -4.567233 -0.356532 -3.193857 32 1 0 -1.536126 -1.156110 -0.164195 33 8 0 -1.513470 -0.017840 -1.828688 34 8 0 0.048113 -1.599264 -1.229385 35 8 0 -1.563475 -3.334761 -2.638759 36 1 0 -0.762329 -3.708639 -2.214753 37 8 0 -4.678469 -2.737001 -1.884744 38 1 0 -4.599836 -3.672957 -2.130333 39 6 0 -2.807572 1.647980 -3.032844 40 8 0 -2.082469 2.489823 -2.265201 41 8 0 -3.616551 2.011319 -3.852151 42 6 0 1.679627 -0.409705 -2.603610 43 6 0 2.614550 -1.059278 -0.457858 44 6 0 2.977616 -2.339097 -1.232002 45 6 0 1.837152 -2.812900 -2.186411 46 6 0 0.826011 -1.683258 -2.433067 47 1 0 2.531173 -0.671749 -3.252662 48 1 0 3.156816 -3.125035 -0.482763 49 1 0 2.320917 -3.055748 -3.141228 50 1 0 0.206583 -1.875042 -3.308660 51 1 0 1.830929 -1.268094 0.265628 52 8 0 2.155246 0.002609 -1.326286 53 8 0 3.763720 -0.555515 0.176170 54 8 0 4.128207 -2.123100 -2.033637 55 1 0 4.800762 -1.735840 -1.445878 56 8 0 1.113289 -3.935986 -1.687246 57 1 0 1.645048 -4.734736 -1.830474 58 6 0 0.954574 0.739901 -3.306887 59 8 0 1.245877 2.011675 -2.901268 60 8 0 0.138768 0.542983 -4.171722 61 6 0 2.632186 2.437437 -2.887613 62 1 0 2.967778 2.589267 -3.917524 63 1 0 2.643649 3.391922 -2.359976 64 1 0 3.267848 1.716135 -2.372272 65 6 0 5.063678 0.294404 1.971889 66 6 0 4.373372 2.554380 1.544656 67 6 0 2.962255 2.080104 1.172738 68 6 0 2.640302 0.795059 1.951005 69 6 0 3.688823 -0.269599 1.580641 70 1 0 5.074417 0.432069 3.064085 71 1 0 2.952446 1.848998 0.107070 72 1 0 2.747304 0.988490 3.026690 73 1 0 3.502649 -1.194503 2.138752 74 1 0 4.695602 3.378034 0.898071 75 8 0 5.330541 1.540289 1.327480 76 8 0 4.293843 2.971809 2.893851 77 1 0 5.119511 3.425654 3.128734 78 8 0 1.982627 3.096896 1.366871 79 1 0 2.153500 3.496638 2.238140 80 8 0 1.323779 0.326255 1.681314 81 1 0 0.679129 0.751715 2.277661 82 6 0 6.181225 -0.700126 1.643384 83 8 0 7.356115 -0.096695 1.458464 84 8 0 6.000456 -1.899154 1.620437 85 6 0 8.474121 -0.975324 1.206888 86 1 0 8.304670 -1.551998 0.294525 87 1 0 9.335764 -0.318656 1.093910 88 1 0 8.613918 -1.660867 2.045861 89 6 0 -2.313857 3.893200 -2.544038 90 1 0 -1.665616 4.440037 -1.858416 91 1 0 -2.053637 4.115486 -3.580374 92 1 0 -3.361045 4.145429 -2.367227 93 19 0 -0.175993 1.787867 -0.249072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804084 0.0376944 0.0345298 Leave Link 202 at Thu Oct 23 14:54:08 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9444.0656729361 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:54:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:54:11 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:54:12 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= -0.000028 -0.000008 0.000030 Rot= 1.000000 -0.000003 -0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:54:14 2014, MaxMem= 1048576000 cpu: 17.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07347245603 DIIS: error= 8.09D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07347245603 IErMin= 1 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=7.28D-05 OVMax= 8.27D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 E= -3496.07347300070 Delta-E= -0.000000544676 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07347300070 IErMin= 2 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-09 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.105D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=2.11D-05 DE=-5.45D-07 OVMax= 1.54D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.05D+00 E= -3496.07347299917 Delta-E= 0.000000001530 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07347300070 IErMin= 2 ErrMin= 1.40D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 7.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.642D+00 0.406D+00 Coeff: -0.482D-01 0.642D+00 0.406D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.30D-05 DE= 1.53D-09 OVMax= 1.42D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.85D-08 CP: 1.00D+00 1.08D+00 4.94D-01 E= -3496.07347300960 Delta-E= -0.000000010428 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07347300960 IErMin= 4 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 7.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.221D+00 0.193D+00 0.605D+00 Coeff: -0.183D-01 0.221D+00 0.193D+00 0.605D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=4.39D-06 DE=-1.04D-08 OVMax= 5.91D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.08D+00 4.97D-01 7.52D-01 E= -3496.07347301019 Delta-E= -0.000000000588 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07347301019 IErMin= 5 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 4.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.663D-01 0.780D-01 0.417D+00 0.444D+00 Coeff: -0.600D-02 0.663D-01 0.780D-01 0.417D+00 0.444D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.99D-06 DE=-5.88D-10 OVMax= 2.79D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.72D-09 CP: 1.00D+00 1.08D+00 5.06D-01 8.23D-01 5.94D-01 E= -3496.07347301017 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 5.66D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -3496.07347301019 IErMin= 6 ErrMin= 5.66D-08 ErrMax= 5.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-03 0.581D-02 0.158D-01 0.135D+00 0.216D+00 0.629D+00 Coeff: -0.777D-03 0.581D-02 0.158D-01 0.135D+00 0.216D+00 0.629D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=3.01D-07 DE= 2.36D-11 OVMax= 4.42D-07 SCF Done: E(RB3LYP) = -3496.07347301 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0075 KE= 3.470014224351D+03 PE=-2.706008257779D+04 EE= 1.064992920749D+04 Leave Link 502 at Thu Oct 23 14:57:11 2014, MaxMem= 1048576000 cpu: 1414.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:57:12 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 14:57:12 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:58:49 2014, MaxMem= 1048576000 cpu: 771.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.64336964D-01 5.89506626D-02 1.66251192D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000262 0.000001408 0.000012410 2 6 0.000010496 0.000011683 0.000011762 3 6 0.000000735 -0.000007789 -0.000003898 4 6 0.000000674 0.000002774 0.000000139 5 6 -0.000002046 0.000001048 -0.000001685 6 1 0.000000263 -0.000000111 0.000000336 7 1 -0.000000663 0.000000798 -0.000000872 8 1 0.000001118 0.000003352 0.000000087 9 1 -0.000002019 -0.000000687 0.000000462 10 8 -0.000008173 -0.000002521 -0.000010707 11 8 0.000002661 -0.000013629 0.000004696 12 8 0.000001105 0.000004767 -0.000004406 13 1 -0.000002074 -0.000002502 0.000001257 14 8 -0.000000057 0.000000844 -0.000000846 15 1 0.000000506 0.000000756 0.000002014 16 6 0.000000897 0.000010638 -0.000015708 17 8 0.000000266 -0.000004792 0.000006440 18 8 -0.000000831 -0.000003697 0.000000710 19 6 0.000002302 0.000009268 -0.000002668 20 1 -0.000001162 0.000003489 0.000001048 21 1 -0.000000430 0.000002297 0.000001781 22 1 -0.000000059 0.000004032 0.000001651 23 6 0.000000144 -0.000007437 0.000000504 24 6 0.000003469 -0.000009967 -0.000001237 25 6 0.000002301 0.000006246 0.000010908 26 6 -0.000003277 0.000000370 0.000000887 27 6 0.000003116 -0.000000243 -0.000008506 28 1 0.000000544 -0.000003025 -0.000000155 29 1 0.000002555 -0.000002263 0.000000959 30 1 0.000000438 -0.000004084 0.000001941 31 1 -0.000000132 -0.000002286 0.000000315 32 1 -0.000003323 -0.000000731 0.000001167 33 8 0.000003394 0.000007346 -0.000006141 34 8 -0.000010675 -0.000004926 0.000005636 35 8 0.000002928 -0.000006011 -0.000005848 36 1 0.000001223 -0.000002262 0.000004843 37 8 0.000000271 -0.000003644 0.000002077 38 1 0.000001191 -0.000002126 0.000001672 39 6 0.000004012 0.000000638 0.000006116 40 8 0.000000430 -0.000005146 -0.000003405 41 8 -0.000001942 -0.000004210 -0.000005254 42 6 0.000002909 0.000003278 0.000001908 43 6 -0.000002921 0.000005413 -0.000005824 44 6 -0.000001438 -0.000004018 0.000004220 45 6 0.000001046 -0.000001887 0.000002023 46 6 0.000000609 0.000000441 0.000000620 47 1 0.000001100 -0.000003697 0.000000924 48 1 0.000000724 0.000000818 0.000002565 49 1 -0.000000014 -0.000001938 0.000001817 50 1 0.000000158 -0.000002438 0.000001515 51 1 0.000001022 0.000000727 0.000001415 52 8 0.000000089 -0.000002597 0.000005236 53 8 0.000003119 0.000001344 -0.000004171 54 8 0.000002460 -0.000000644 -0.000000698 55 1 -0.000000391 -0.000000687 0.000002330 56 8 0.000000321 -0.000000113 0.000003842 57 1 0.000001190 -0.000000567 0.000003759 58 6 -0.000010553 -0.000018957 -0.000011905 59 8 0.000009208 0.000005672 0.000003593 60 8 0.000002557 0.000002288 0.000004802 61 6 -0.000007081 -0.000003727 -0.000007229 62 1 -0.000000863 -0.000002354 -0.000001385 63 1 0.000001151 -0.000002169 -0.000000427 64 1 0.000000927 -0.000000955 0.000001270 65 6 -0.000000380 0.000009584 -0.000005970 66 6 -0.000004297 0.000009323 0.000001849 67 6 -0.000001407 0.000000705 -0.000002477 68 6 0.000006990 0.000001005 0.000001129 69 6 -0.000000188 0.000003714 0.000010823 70 1 -0.000000273 0.000002879 0.000001903 71 1 -0.000002336 0.000000710 -0.000001432 72 1 -0.000001472 0.000004105 -0.000001381 73 1 0.000000886 0.000002396 0.000000004 74 1 0.000000278 0.000000654 -0.000003107 75 8 0.000001013 -0.000005061 0.000001805 76 8 0.000002260 -0.000000124 -0.000005036 77 1 -0.000002274 0.000004639 -0.000002578 78 8 0.000002748 0.000003736 -0.000004941 79 1 -0.000002116 0.000000527 -0.000002146 80 8 -0.000010140 0.000005777 0.000001080 81 1 0.000001306 -0.000001628 -0.000000255 82 6 0.000000644 0.000002981 -0.000000509 83 8 -0.000002070 0.000001876 0.000003004 84 8 0.000000931 0.000001295 0.000001466 85 6 0.000001257 0.000001910 0.000000225 86 1 0.000000060 0.000001688 0.000002135 87 1 -0.000000299 0.000002777 0.000000501 88 1 0.000000166 0.000003560 0.000002210 89 6 -0.000000580 -0.000002423 -0.000002613 90 1 -0.000000726 -0.000002259 -0.000003828 91 1 -0.000000626 -0.000002988 -0.000003866 92 1 -0.000000584 -0.000002437 -0.000004121 93 19 -0.000004542 0.000000180 -0.000004555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018957 RMS 0.000004192 Leave Link 716 at Thu Oct 23 14:58:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017482 RMS 0.000003584 Search for a local minimum. Step number 87 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35840D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -3.24D-08 DEPred=-2.50D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.78D-03 DXMaxT set to 1.87D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 1 0 1 0 1 1 0 -1 1 1 0 0 1 ITU= 1 1 1 1 0 1 1 0 0 0 0 1 0 -1 1 0 -1 1 0 -1 ITU= 0 0 -1 0 0 1 0 Eigenvalues --- 0.00048 0.00159 0.00221 0.00305 0.00353 Eigenvalues --- 0.00383 0.00399 0.00414 0.00502 0.00562 Eigenvalues --- 0.00606 0.00660 0.00664 0.00774 0.00871 Eigenvalues --- 0.00977 0.01048 0.01186 0.01269 0.01323 Eigenvalues --- 0.01386 0.01439 0.01505 0.01543 0.01577 Eigenvalues --- 0.01586 0.01608 0.01707 0.01727 0.01814 Eigenvalues --- 0.01919 0.02046 0.02105 0.02198 0.02236 Eigenvalues --- 0.02428 0.02561 0.02791 0.02831 0.03044 Eigenvalues --- 0.03249 0.03470 0.03519 0.03620 0.03818 Eigenvalues --- 0.03996 0.04106 0.04214 0.04226 0.04383 Eigenvalues --- 0.04446 0.04496 0.04530 0.04635 0.04754 Eigenvalues --- 0.04853 0.04909 0.04916 0.05030 0.05096 Eigenvalues --- 0.05153 0.05300 0.05364 0.05389 0.05458 Eigenvalues --- 0.05576 0.05729 0.05789 0.05880 0.06047 Eigenvalues --- 0.06093 0.06208 0.06249 0.06356 0.06498 Eigenvalues --- 0.06557 0.06567 0.06593 0.06714 0.06813 Eigenvalues --- 0.06922 0.07056 0.07223 0.07391 0.07465 Eigenvalues --- 0.07569 0.07707 0.07768 0.07839 0.07947 Eigenvalues --- 0.08278 0.08392 0.08575 0.09018 0.09165 Eigenvalues --- 0.09639 0.09959 0.10074 0.10240 0.10274 Eigenvalues --- 0.10332 0.10342 0.10388 0.10637 0.10777 Eigenvalues --- 0.10781 0.10830 0.10958 0.11721 0.12030 Eigenvalues --- 0.12434 0.13413 0.13563 0.14702 0.15011 Eigenvalues --- 0.15241 0.15346 0.15548 0.15688 0.15851 Eigenvalues --- 0.15881 0.15915 0.15953 0.15988 0.16000 Eigenvalues --- 0.16010 0.16016 0.16018 0.16020 0.16030 Eigenvalues --- 0.16047 0.16091 0.16127 0.16192 0.16275 Eigenvalues --- 0.16432 0.16544 0.16635 0.16803 0.17331 Eigenvalues --- 0.17627 0.17789 0.18199 0.18633 0.18945 Eigenvalues --- 0.19104 0.19585 0.19875 0.19958 0.20250 Eigenvalues --- 0.21100 0.21224 0.21948 0.22222 0.22442 Eigenvalues --- 0.23295 0.23523 0.23624 0.23993 0.24270 Eigenvalues --- 0.24378 0.24894 0.25007 0.25020 0.25128 Eigenvalues --- 0.25277 0.25444 0.25653 0.25855 0.26049 Eigenvalues --- 0.26292 0.26497 0.26610 0.26651 0.26923 Eigenvalues --- 0.27026 0.27245 0.27773 0.28551 0.28653 Eigenvalues --- 0.28931 0.29259 0.29876 0.30318 0.30674 Eigenvalues --- 0.31346 0.31378 0.31468 0.31506 0.31527 Eigenvalues --- 0.31557 0.31614 0.31673 0.31724 0.31758 Eigenvalues --- 0.31811 0.31858 0.31946 0.31984 0.32022 Eigenvalues --- 0.32079 0.32103 0.32174 0.32537 0.33327 Eigenvalues --- 0.33370 0.33558 0.33879 0.34029 0.34083 Eigenvalues --- 0.34164 0.34196 0.34221 0.34239 0.34357 Eigenvalues --- 0.34385 0.34461 0.34487 0.35120 0.36514 Eigenvalues --- 0.36563 0.38697 0.39066 0.39493 0.40114 Eigenvalues --- 0.40614 0.40814 0.41319 0.41835 0.42422 Eigenvalues --- 0.43049 0.43173 0.43305 0.43457 0.43932 Eigenvalues --- 0.43963 0.44305 0.44488 0.44676 0.44966 Eigenvalues --- 0.45497 0.45842 0.46022 0.46084 0.46455 Eigenvalues --- 0.46896 0.48077 0.49824 0.51358 0.52308 Eigenvalues --- 0.52946 0.54203 0.55619 0.56457 0.56912 Eigenvalues --- 0.57543 0.57607 0.57736 0.57872 0.58015 Eigenvalues --- 0.58222 0.59426 0.64168 0.73220 0.84854 Eigenvalues --- 0.93947 0.97406 0.97987 0.99436 1.01457 Eigenvalues --- 1.62133 2.66989 4.85524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-6.35292935D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.87D-07 SmlDif= 1.00D-05 RMS Error= 0.5642940738D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26424 -0.11505 -0.29946 0.11947 0.03080 Iteration 1 RMS(Cart)= 0.00016046 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.08D-03 DCOld= 1.00D+10 DXMaxT= 1.87D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53574 0.00000 0.00000 0.00000 0.00000 2.53573 R2 2.57815 0.00000 0.00001 0.00001 0.00002 2.57818 R3 2.83075 0.00000 -0.00001 -0.00001 -0.00001 2.83074 R4 2.89557 0.00000 0.00000 0.00000 0.00000 2.89557 R5 2.06436 0.00000 0.00000 0.00000 0.00000 2.06435 R6 2.75480 -0.00001 -0.00002 -0.00001 -0.00003 2.75478 R7 2.62352 0.00000 0.00002 0.00000 0.00002 2.62354 R8 2.89765 0.00000 -0.00001 0.00000 0.00000 2.89765 R9 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 R10 2.66806 0.00000 0.00001 0.00000 0.00001 2.66807 R11 2.83464 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D187 -2.95771 0.00000 0.00013 0.00002 0.00015 -2.95756 D188 -0.86825 0.00000 0.00010 0.00001 0.00011 -0.86813 D189 -3.04558 0.00000 0.00002 0.00001 0.00003 -3.04555 D190 1.10447 0.00000 0.00002 0.00001 0.00003 1.10450 D191 -0.98009 0.00000 0.00000 0.00001 0.00001 -0.98007 D192 1.13046 0.00000 0.00002 0.00000 0.00002 1.13048 D193 -1.00267 0.00000 0.00001 0.00001 0.00002 -1.00266 D194 -3.08723 0.00000 -0.00001 0.00001 0.00000 -3.08723 D195 -1.01069 0.00000 -0.00001 0.00002 0.00001 -1.01069 D196 3.13936 0.00000 -0.00001 0.00002 0.00000 3.13936 D197 1.05481 0.00000 -0.00003 0.00002 -0.00001 1.05479 D198 0.98303 0.00000 -0.00001 -0.00001 -0.00002 0.98301 D199 -1.10584 0.00000 0.00000 -0.00001 -0.00002 -1.10586 D200 3.14016 0.00000 0.00000 0.00000 -0.00001 3.14015 D201 2.70537 0.00000 -0.00010 0.00019 0.00008 2.70545 D202 -0.48984 0.00000 -0.00012 0.00021 0.00009 -0.48975 D203 -1.52989 0.00000 -0.00014 0.00019 0.00006 -1.52984 D204 1.55809 0.00000 -0.00015 0.00021 0.00006 1.55815 D205 0.54023 0.00000 -0.00012 0.00019 0.00006 0.54029 D206 -2.65497 0.00000 -0.00014 0.00021 0.00007 -2.65490 D207 2.99010 0.00000 0.00000 0.00001 0.00001 2.99011 D208 0.93514 0.00000 0.00000 0.00001 0.00001 0.93515 D209 -1.10221 0.00000 0.00000 0.00002 0.00002 -1.10219 D210 0.96540 0.00000 0.00000 0.00002 0.00002 0.96542 D211 -1.08956 0.00000 0.00000 0.00002 0.00002 -1.08954 D212 -3.12691 0.00000 0.00000 0.00003 0.00003 -3.12687 D213 -1.19110 0.00000 0.00001 0.00003 0.00004 -1.19106 D214 3.03713 0.00000 0.00001 0.00003 0.00004 3.03717 D215 0.99978 0.00000 0.00001 0.00004 0.00005 0.99983 D216 -0.94961 0.00000 0.00000 0.00000 0.00000 -0.94961 D217 -3.04399 0.00000 0.00000 0.00000 0.00000 -3.04399 D218 1.12856 0.00000 0.00000 0.00000 0.00000 1.12855 D219 -2.96895 0.00000 0.00003 0.00002 0.00004 -2.96890 D220 -0.86542 0.00000 0.00003 0.00003 0.00007 -0.86535 D221 1.18019 0.00000 0.00003 0.00003 0.00006 1.18025 D222 -1.03564 0.00000 -0.00001 -0.00003 -0.00004 -1.03568 D223 0.99022 0.00000 -0.00001 -0.00003 -0.00004 0.99018 D224 3.10883 0.00000 -0.00002 -0.00003 -0.00005 3.10878 D225 1.01585 0.00000 0.00000 -0.00003 -0.00002 1.01583 D226 3.04172 0.00000 0.00000 -0.00003 -0.00003 3.04169 D227 -1.12286 0.00000 -0.00001 -0.00003 -0.00004 -1.12290 D228 3.05985 0.00000 0.00000 -0.00004 -0.00004 3.05982 D229 -1.19747 0.00000 0.00000 -0.00004 -0.00005 -1.19751 D230 0.92114 0.00000 -0.00001 -0.00004 -0.00005 0.92109 D231 -0.79969 0.00000 -0.00009 -0.00006 -0.00015 -0.79984 D232 1.35850 0.00000 -0.00009 -0.00006 -0.00015 1.35836 D233 -2.85734 0.00000 -0.00009 -0.00006 -0.00016 -2.85749 D234 -0.99991 0.00000 0.00000 0.00001 0.00001 -0.99989 D235 1.04195 0.00000 -0.00001 0.00001 0.00001 1.04196 D236 3.11736 0.00000 0.00001 0.00001 0.00002 3.11738 D237 -3.05110 0.00000 0.00000 0.00002 0.00002 -3.05109 D238 -1.00924 0.00000 -0.00001 0.00002 0.00001 -1.00923 D239 1.06617 0.00000 0.00000 0.00002 0.00002 1.06619 D240 1.14970 0.00000 0.00001 0.00002 0.00003 1.14973 D241 -3.09162 0.00000 0.00000 0.00002 0.00002 -3.09160 D242 -1.01621 0.00000 0.00001 0.00002 0.00003 -1.01618 D243 -1.51554 0.00000 0.00000 0.00012 0.00012 -1.51542 D244 2.65502 0.00000 -0.00001 0.00012 0.00011 2.65513 D245 0.59981 0.00000 0.00000 0.00012 0.00012 0.59993 D246 3.09239 0.00000 -0.00002 0.00002 0.00000 3.09239 D247 0.00611 0.00000 -0.00001 0.00000 -0.00001 0.00610 D248 1.06652 0.00000 -0.00003 -0.00003 -0.00006 1.06645 D249 -3.13085 0.00000 -0.00002 -0.00003 -0.00006 -3.13091 D250 -1.04157 0.00000 -0.00003 -0.00004 -0.00006 -1.04163 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-8.218078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3419 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3643 -DE/DX = 0.0 ! ! R3 R(1,16) 1.498 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4578 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1011 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4119 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0986 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4294 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0821 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4379 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9721 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9715 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3336 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2258 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4455 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0923 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0906 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0907 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5342 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0984 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4188 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5276 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5631 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0911 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4293 -DE/DX = 0.0 ! ! R31 R(24,34) 1.3992 -DE/DX = 0.0 ! ! R32 R(25,26) 1.552 -DE/DX = 0.0 ! ! R33 R(25,29) 1.1004 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4151 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5324 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0996 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4181 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0927 -DE/DX = 0.0 ! ! R39 R(34,46) 1.4356 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9805 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9708 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3505 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2074 -DE/DX = 0.0 ! ! R44 R(40,89) 1.4494 -DE/DX = 0.0 ! ! R45 R(42,46) 1.5426 -DE/DX = 0.0 ! ! R46 R(42,47) 1.1023 -DE/DX = 0.0 ! ! R47 R(42,52) 1.424 -DE/DX = 0.0 ! ! R48 R(42,58) 1.5303 -DE/DX = 0.0 ! ! R49 R(43,44) 1.5392 -DE/DX = 0.0 ! ! R50 R(43,51) 1.0868 -DE/DX = 0.0 ! ! R51 R(43,52) 1.4466 -DE/DX = 0.0 ! ! R52 R(43,53) 1.4058 -DE/DX = 0.0 ! ! R53 R(44,45) 1.5608 -DE/DX = 0.0 ! ! R54 R(44,48) 1.1005 -DE/DX = 0.0 ! ! R55 R(44,54) 1.4188 -DE/DX = 0.0 ! ! R56 R(45,46) 1.536 -DE/DX = 0.0 ! ! R57 R(45,49) 1.0976 -DE/DX = 0.0 ! ! R58 R(45,56) 1.4263 -DE/DX = 0.0 ! ! R59 R(46,50) 1.0896 -DE/DX = 0.0 ! ! R60 R(53,69) 1.4352 -DE/DX = 0.0 ! ! R61 R(54,55) 0.9735 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9702 -DE/DX = 0.0 ! ! R63 R(58,59) 1.3663 -DE/DX = 0.0 ! ! R64 R(58,60) 1.2051 -DE/DX = 0.0 ! ! R65 R(58,93) 3.4244 -DE/DX = 0.0 ! ! R66 R(59,61) 1.4503 -DE/DX = 0.0 ! ! R67 R(61,62) 1.0938 -DE/DX = 0.0 ! ! R68 R(61,63) 1.0907 -DE/DX = 0.0 ! ! R69 R(61,64) 1.0908 -DE/DX = 0.0 ! ! R70 R(65,69) 1.5367 -DE/DX = 0.0 ! ! R71 R(65,70) 1.1009 -DE/DX = 0.0 ! ! R72 R(65,75) 1.4278 -DE/DX = 0.0 ! ! R73 R(65,82) 1.5316 -DE/DX = 0.0 ! ! R74 R(66,67) 1.5344 -DE/DX = 0.0 ! ! R75 R(66,74) 1.0956 -DE/DX = 0.0 ! ! R76 R(66,75) 1.4113 -DE/DX = 0.0 ! ! R77 R(66,76) 1.4145 -DE/DX = 0.0 ! ! R78 R(67,68) 1.5365 -DE/DX = 0.0 ! ! R79 R(67,71) 1.0905 -DE/DX = 0.0 ! ! R80 R(67,78) 1.4252 -DE/DX = 0.0 ! ! R81 R(68,69) 1.5395 -DE/DX = 0.0 ! ! R82 R(68,72) 1.0982 -DE/DX = 0.0 ! ! R83 R(68,80) 1.4233 -DE/DX = 0.0 ! ! R84 R(69,73) 1.0962 -DE/DX = 0.0 ! ! R85 R(76,77) 0.971 -DE/DX = 0.0 ! ! R86 R(78,79) 0.9737 -DE/DX = 0.0 ! ! R87 R(80,81) 0.9758 -DE/DX = 0.0 ! ! R88 R(82,83) 1.3337 -DE/DX = 0.0 ! ! R89 R(82,84) 1.2128 -DE/DX = 0.0 ! ! R90 R(83,85) 1.444 -DE/DX = 0.0 ! ! R91 R(85,86) 1.0926 -DE/DX = 0.0 ! ! R92 R(85,87) 1.0892 -DE/DX = 0.0 ! ! R93 R(85,88) 1.0924 -DE/DX = 0.0 ! ! R94 R(89,90) 1.0906 -DE/DX = 0.0 ! ! R95 R(89,91) 1.0914 -DE/DX = 0.0 ! ! R96 R(89,92) 1.0916 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.9311 -DE/DX = 0.0 ! ! A2 A(5,1,16) 124.2874 -DE/DX = 0.0 ! ! A3 A(10,1,16) 110.5525 -DE/DX = 0.0 ! ! A4 A(3,2,9) 110.7007 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.8396 -DE/DX = 0.0 ! ! A6 A(3,2,11) 106.6481 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.2244 -DE/DX = 0.0 ! ! A8 A(9,2,11) 113.0777 -DE/DX = 0.0 ! ! A9 A(10,2,11) 107.3176 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.5468 -DE/DX = 0.0 ! ! A11 A(2,3,6) 106.776 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.9899 -DE/DX = 0.0 ! ! A13 A(4,3,6) 109.1554 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.5686 -DE/DX = 0.0 ! ! A15 A(6,3,12) 111.8172 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5085 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.5701 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.3644 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.3465 -DE/DX = 0.0 ! ! A20 A(5,4,14) 106.7014 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.3613 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.5712 -DE/DX = 0.0 ! ! A23 A(1,5,8) 120.3331 -DE/DX = 0.0 ! ! A24 A(4,5,8) 118.0941 -DE/DX = 0.0 ! ! A25 A(1,10,2) 116.9342 -DE/DX = 0.0 ! ! A26 A(2,11,27) 126.0489 -DE/DX = 0.0 ! ! A27 A(3,12,13) 106.718 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.072 -DE/DX = 0.0 ! ! A29 A(1,16,17) 121.5653 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.7072 -DE/DX = 0.0 ! ! A31 A(17,16,18) 117.7196 -DE/DX = 0.0 ! ! A32 A(16,17,19) 125.433 -DE/DX = 0.0 ! ! A33 A(17,19,20) 109.3888 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.6615 -DE/DX = 0.0 ! ! A35 A(17,19,22) 105.3588 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.2583 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.4548 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.5933 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.4786 -DE/DX = 0.0 ! ! A40 A(27,23,33) 112.0348 -DE/DX = 0.0 ! ! A41 A(27,23,39) 109.7812 -DE/DX = 0.0 ! ! A42 A(28,23,33) 110.0384 -DE/DX = 0.0 ! ! A43 A(28,23,39) 105.2617 -DE/DX = 0.0 ! ! A44 A(33,23,39) 110.997 -DE/DX = 0.0 ! ! A45 A(25,24,32) 106.928 -DE/DX = 0.0 ! ! A46 A(25,24,33) 117.6912 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.3323 -DE/DX = 0.0 ! ! A48 A(32,24,33) 105.4908 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.1096 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.9347 -DE/DX = 0.0 ! ! A51 A(24,25,26) 115.0181 -DE/DX = 0.0 ! ! A52 A(24,25,29) 104.6913 -DE/DX = 0.0 ! ! A53 A(24,25,35) 113.5006 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.4517 -DE/DX = 0.0 ! ! A55 A(26,25,35) 106.0219 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.0026 -DE/DX = 0.0 ! ! A57 A(25,26,27) 115.679 -DE/DX = 0.0 ! ! A58 A(25,26,30) 104.1424 -DE/DX = 0.0 ! ! A59 A(25,26,37) 113.3575 -DE/DX = 0.0 ! ! A60 A(27,26,30) 103.7852 -DE/DX = 0.0 ! ! A61 A(27,26,37) 108.9593 -DE/DX = 0.0 ! ! A62 A(30,26,37) 110.3099 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.8716 -DE/DX = 0.0 ! ! A64 A(11,27,26) 119.5644 -DE/DX = 0.0 ! ! A65 A(11,27,31) 103.9255 -DE/DX = 0.0 ! ! A66 A(23,27,26) 107.4191 -DE/DX = 0.0 ! ! A67 A(23,27,31) 107.6828 -DE/DX = 0.0 ! ! A68 A(26,27,31) 107.8112 -DE/DX = 0.0 ! ! A69 A(23,33,24) 120.1356 -DE/DX = 0.0 ! ! A70 A(24,34,46) 123.0269 -DE/DX = 0.0 ! ! A71 A(25,35,36) 108.9774 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.9288 -DE/DX = 0.0 ! ! A73 A(23,39,40) 114.9632 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.1259 -DE/DX = 0.0 ! ! A75 A(40,39,41) 123.9107 -DE/DX = 0.0 ! ! A76 A(39,40,89) 114.1111 -DE/DX = 0.0 ! ! A77 A(46,42,47) 107.2362 -DE/DX = 0.0 ! ! A78 A(46,42,52) 108.9473 -DE/DX = 0.0 ! ! A79 A(46,42,58) 114.1307 -DE/DX = 0.0 ! ! A80 A(47,42,52) 109.8145 -DE/DX = 0.0 ! ! A81 A(47,42,58) 105.9023 -DE/DX = 0.0 ! ! A82 A(52,42,58) 110.6684 -DE/DX = 0.0 ! ! A83 A(44,43,51) 110.1907 -DE/DX = 0.0 ! ! A84 A(44,43,52) 112.5392 -DE/DX = 0.0 ! ! A85 A(44,43,53) 109.3886 -DE/DX = 0.0 ! ! A86 A(51,43,52) 108.1643 -DE/DX = 0.0 ! ! A87 A(51,43,53) 110.9787 -DE/DX = 0.0 ! ! A88 A(52,43,53) 105.5 -DE/DX = 0.0 ! ! A89 A(43,44,45) 112.806 -DE/DX = 0.0 ! ! A90 A(43,44,48) 106.8462 -DE/DX = 0.0 ! ! A91 A(43,44,54) 110.4183 -DE/DX = 0.0 ! ! A92 A(45,44,48) 108.5718 -DE/DX = 0.0 ! ! A93 A(45,44,54) 107.054 -DE/DX = 0.0 ! ! A94 A(48,44,54) 111.181 -DE/DX = 0.0 ! ! A95 A(44,45,46) 110.8518 -DE/DX = 0.0 ! ! A96 A(44,45,49) 106.0849 -DE/DX = 0.0 ! ! A97 A(44,45,56) 113.3191 -DE/DX = 0.0 ! ! A98 A(46,45,49) 108.2505 -DE/DX = 0.0 ! ! A99 A(46,45,56) 107.5292 -DE/DX = 0.0 ! ! A100 A(49,45,56) 110.7265 -DE/DX = 0.0 ! ! A101 A(34,46,42) 110.1346 -DE/DX = 0.0 ! ! A102 A(34,46,45) 105.372 -DE/DX = 0.0 ! ! A103 A(34,46,50) 112.0883 -DE/DX = 0.0 ! ! A104 A(42,46,45) 105.1084 -DE/DX = 0.0 ! ! A105 A(42,46,50) 111.7813 -DE/DX = 0.0 ! ! A106 A(45,46,50) 111.9527 -DE/DX = 0.0 ! ! A107 A(42,52,43) 115.5936 -DE/DX = 0.0 ! ! A108 A(43,53,69) 118.0382 -DE/DX = 0.0 ! ! A109 A(44,54,55) 106.2409 -DE/DX = 0.0 ! ! A110 A(45,56,57) 108.5677 -DE/DX = 0.0 ! ! A111 A(42,58,59) 117.5031 -DE/DX = 0.0 ! ! A112 A(42,58,60) 121.8562 -DE/DX = 0.0 ! ! A113 A(42,58,93) 88.622 -DE/DX = 0.0 ! ! A114 A(59,58,60) 120.6293 -DE/DX = 0.0 ! ! A115 A(59,58,93) 61.3437 -DE/DX = 0.0 ! ! A116 A(60,58,93) 117.861 -DE/DX = 0.0 ! ! A117 A(58,59,61) 118.676 -DE/DX = 0.0 ! ! A118 A(59,61,62) 108.9756 -DE/DX = 0.0 ! ! A119 A(59,61,63) 105.7545 -DE/DX = 0.0 ! ! A120 A(59,61,64) 111.5525 -DE/DX = 0.0 ! ! A121 A(62,61,63) 109.3181 -DE/DX = 0.0 ! ! A122 A(62,61,64) 110.9671 -DE/DX = 0.0 ! ! A123 A(63,61,64) 110.1207 -DE/DX = 0.0 ! ! A124 A(69,65,70) 107.8917 -DE/DX = 0.0 ! ! A125 A(69,65,75) 111.8739 -DE/DX = 0.0 ! ! A126 A(69,65,82) 111.0926 -DE/DX = 0.0 ! ! A127 A(70,65,75) 109.6831 -DE/DX = 0.0 ! ! A128 A(70,65,82) 106.6704 -DE/DX = 0.0 ! ! A129 A(75,65,82) 109.476 -DE/DX = 0.0 ! ! A130 A(67,66,74) 111.088 -DE/DX = 0.0 ! ! A131 A(67,66,75) 111.3658 -DE/DX = 0.0 ! ! A132 A(67,66,76) 105.7054 -DE/DX = 0.0 ! ! A133 A(74,66,75) 104.4723 -DE/DX = 0.0 ! ! A134 A(74,66,76) 110.9526 -DE/DX = 0.0 ! ! A135 A(75,66,76) 113.3881 -DE/DX = 0.0 ! ! A136 A(66,67,68) 109.1741 -DE/DX = 0.0 ! ! A137 A(66,67,71) 108.0979 -DE/DX = 0.0 ! ! A138 A(66,67,78) 112.2461 -DE/DX = 0.0 ! ! A139 A(68,67,71) 108.4133 -DE/DX = 0.0 ! ! A140 A(68,67,78) 112.561 -DE/DX = 0.0 ! ! A141 A(71,67,78) 106.1485 -DE/DX = 0.0 ! ! A142 A(67,68,69) 108.29 -DE/DX = 0.0 ! ! A143 A(67,68,72) 109.1735 -DE/DX = 0.0 ! ! A144 A(67,68,80) 111.9211 -DE/DX = 0.0 ! ! A145 A(69,68,72) 106.9238 -DE/DX = 0.0 ! ! A146 A(69,68,80) 110.8926 -DE/DX = 0.0 ! ! A147 A(72,68,80) 109.4967 -DE/DX = 0.0 ! ! A148 A(53,69,65) 105.9963 -DE/DX = 0.0 ! ! A149 A(53,69,68) 114.1249 -DE/DX = 0.0 ! ! A150 A(53,69,73) 109.8165 -DE/DX = 0.0 ! ! A151 A(65,69,68) 107.1145 -DE/DX = 0.0 ! ! A152 A(65,69,73) 109.3904 -DE/DX = 0.0 ! ! A153 A(68,69,73) 110.203 -DE/DX = 0.0 ! ! A154 A(65,75,66) 115.5172 -DE/DX = 0.0 ! ! A155 A(66,76,77) 108.7138 -DE/DX = 0.0 ! ! A156 A(67,78,79) 107.1066 -DE/DX = 0.0 ! ! A157 A(68,80,81) 110.5889 -DE/DX = 0.0 ! ! A158 A(65,82,83) 112.2543 -DE/DX = 0.0 ! ! A159 A(65,82,84) 122.4971 -DE/DX = 0.0 ! ! A160 A(83,82,84) 125.1699 -DE/DX = 0.0 ! ! A161 A(82,83,85) 115.525 -DE/DX = 0.0 ! ! A162 A(83,85,86) 110.2772 -DE/DX = 0.0 ! ! A163 A(83,85,87) 105.2901 -DE/DX = 0.0 ! ! A164 A(83,85,88) 110.3108 -DE/DX = 0.0 ! ! A165 A(86,85,87) 110.7497 -DE/DX = 0.0 ! ! A166 A(86,85,88) 109.2656 -DE/DX = 0.0 ! ! A167 A(87,85,88) 110.9013 -DE/DX = 0.0 ! ! A168 A(40,89,90) 105.6442 -DE/DX = 0.0 ! ! A169 A(40,89,91) 109.9878 -DE/DX = 0.0 ! ! A170 A(40,89,92) 110.2264 -DE/DX = 0.0 ! ! A171 A(90,89,91) 110.6786 -DE/DX = 0.0 ! ! A172 A(90,89,92) 110.6434 -DE/DX = 0.0 ! ! A173 A(91,89,92) 109.6022 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.8745 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -179.6052 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 174.8501 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -5.6296 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -12.7271 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 172.5866 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 36.068 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -142.8911 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -149.2045 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 31.8364 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 63.2023 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -55.4173 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -177.5183 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -56.9014 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -175.5211 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 62.3779 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -173.4057 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 67.9746 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -54.1264 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 40.5742 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -80.9956 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 156.6647 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -146.8585 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -24.9574 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 94.3132 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 44.7217 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 164.0259 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -73.6892 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 161.8835 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -78.8123 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 43.4726 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -76.6057 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 42.6985 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 164.9834 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 51.6032 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 172.6531 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -67.513 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -18.0113 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 162.458 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -136.2354 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 44.2339 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 103.2076 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -76.323 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -76.9171 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 162.4101 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 43.1527 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) -108.7972 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) 16.0218 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 136.2181 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) 19.0173 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) -161.9937 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -102.0678 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 20.2585 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 140.3622 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -171.443 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 57.0084 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -58.8728 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 66.8888 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -64.6598 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 179.459 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -56.9155 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 171.5359 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 55.6547 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 41.8619 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -78.907 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 164.9825 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 122.4235 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -57.7347 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -121.0078 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 58.8339 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) -1.985 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) 177.8568 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 96.2121 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -21.4656 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -141.4399 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -22.1487 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -139.8265 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 100.1993 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -150.8656 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 91.4566 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -28.5176 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 2.7716 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -116.3511 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 133.5339 -DE/DX = 0.0 ! ! D85 D(25,24,34,46) 73.8077 -DE/DX = 0.0 ! ! D86 D(32,24,34,46) -170.976 -DE/DX = 0.0 ! ! D87 D(33,24,34,46) -59.2721 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) -3.5933 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 109.5984 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -130.4866 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 112.5162 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -134.292 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) -14.377 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -129.8814 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) -16.6897 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 103.2253 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 58.9845 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -173.8115 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -57.9253 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -81.9326 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 44.0509 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 159.8472 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 164.6693 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -69.3472 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 46.4492 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 47.1415 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 173.125 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -71.0786 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) -66.751 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) 162.8998 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) 49.5841 -DE/DX = 0.0 ! ! D112 D(24,34,46,42) 102.8836 -DE/DX = 0.0 ! ! D113 D(24,34,46,45) -144.2424 -DE/DX = 0.0 ! ! D114 D(24,34,46,50) -22.2376 -DE/DX = 0.0 ! ! D115 D(23,39,40,89) 177.3711 -DE/DX = 0.0 ! ! D116 D(41,39,40,89) -2.4657 -DE/DX = 0.0 ! ! D117 D(39,40,89,90) -179.8216 -DE/DX = 0.0 ! ! D118 D(39,40,89,91) -60.3448 -DE/DX = 0.0 ! ! D119 D(39,40,89,92) 60.6172 -DE/DX = 0.0 ! ! D120 D(47,42,46,34) 156.7959 -DE/DX = 0.0 ! ! D121 D(47,42,46,45) 43.7523 -DE/DX = 0.0 ! ! D122 D(47,42,46,50) -77.9077 -DE/DX = 0.0 ! ! D123 D(52,42,46,34) 37.9959 -DE/DX = 0.0 ! ! D124 D(52,42,46,45) -75.0477 -DE/DX = 0.0 ! ! D125 D(52,42,46,50) 163.2923 -DE/DX = 0.0 ! ! D126 D(58,42,46,34) -86.2467 -DE/DX = 0.0 ! ! D127 D(58,42,46,45) 160.7097 -DE/DX = 0.0 ! ! D128 D(58,42,46,50) 39.0497 -DE/DX = 0.0 ! ! D129 D(46,42,52,43) 41.6942 -DE/DX = 0.0 ! ! D130 D(47,42,52,43) -75.4798 -DE/DX = 0.0 ! ! D131 D(58,42,52,43) 167.9562 -DE/DX = 0.0 ! ! D132 D(46,42,58,59) 145.215 -DE/DX = 0.0 ! ! D133 D(46,42,58,60) -33.5606 -DE/DX = 0.0 ! ! D134 D(46,42,58,93) 88.8113 -DE/DX = 0.0 ! ! D135 D(47,42,58,59) -97.0599 -DE/DX = 0.0 ! ! D136 D(47,42,58,60) 84.1644 -DE/DX = 0.0 ! ! D137 D(47,42,58,93) -153.4637 -DE/DX = 0.0 ! ! D138 D(52,42,58,59) 21.8992 -DE/DX = 0.0 ! ! D139 D(52,42,58,60) -156.8764 -DE/DX = 0.0 ! ! D140 D(52,42,58,93) -34.5045 -DE/DX = 0.0 ! ! D141 D(51,43,44,45) 68.8688 -DE/DX = 0.0 ! ! D142 D(51,43,44,48) -50.3612 -DE/DX = 0.0 ! ! D143 D(51,43,44,54) -171.3952 -DE/DX = 0.0 ! ! D144 D(52,43,44,45) -51.9445 -DE/DX = 0.0 ! ! D145 D(52,43,44,48) -171.1746 -DE/DX = 0.0 ! ! D146 D(52,43,44,54) 67.7915 -DE/DX = 0.0 ! ! D147 D(53,43,44,45) -168.8674 -DE/DX = 0.0 ! ! D148 D(53,43,44,48) 71.9025 -DE/DX = 0.0 ! ! D149 D(53,43,44,54) -49.1314 -DE/DX = 0.0 ! ! D150 D(44,43,52,42) 20.7982 -DE/DX = 0.0 ! ! D151 D(51,43,52,42) -101.1702 -DE/DX = 0.0 ! ! D152 D(53,43,52,42) 140.0131 -DE/DX = 0.0 ! ! D153 D(44,43,53,69) -128.1311 -DE/DX = 0.0 ! ! D154 D(51,43,53,69) -6.3405 -DE/DX = 0.0 ! ! D155 D(52,43,53,69) 110.5838 -DE/DX = 0.0 ! ! D156 D(43,44,45,46) 16.9558 -DE/DX = 0.0 ! ! D157 D(43,44,45,49) 134.253 -DE/DX = 0.0 ! ! D158 D(43,44,45,56) -104.0526 -DE/DX = 0.0 ! ! D159 D(48,44,45,46) 135.1805 -DE/DX = 0.0 ! ! D160 D(48,44,45,49) -107.5223 -DE/DX = 0.0 ! ! D161 D(48,44,45,56) 14.1721 -DE/DX = 0.0 ! ! D162 D(54,44,45,46) -104.7027 -DE/DX = 0.0 ! ! D163 D(54,44,45,49) 12.5946 -DE/DX = 0.0 ! ! D164 D(54,44,45,56) 134.289 -DE/DX = 0.0 ! ! D165 D(43,44,54,55) 50.7714 -DE/DX = 0.0 ! ! D166 D(45,44,54,55) 173.9203 -DE/DX = 0.0 ! ! D167 D(48,44,54,55) -67.6457 -DE/DX = 0.0 ! ! D168 D(44,45,46,34) -75.2848 -DE/DX = 0.0 ! ! D169 D(44,45,46,42) 41.0747 -DE/DX = 0.0 ! ! D170 D(44,45,46,50) 162.6229 -DE/DX = 0.0 ! ! D171 D(49,45,46,34) 168.7523 -DE/DX = 0.0 ! ! D172 D(49,45,46,42) -74.8882 -DE/DX = 0.0 ! ! D173 D(49,45,46,50) 46.66 -DE/DX = 0.0 ! ! D174 D(56,45,46,34) 49.0852 -DE/DX = 0.0 ! ! D175 D(56,45,46,42) 165.4447 -DE/DX = 0.0 ! ! D176 D(56,45,46,50) -73.0071 -DE/DX = 0.0 ! ! D177 D(44,45,56,57) -77.6394 -DE/DX = 0.0 ! ! D178 D(46,45,56,57) 159.4966 -DE/DX = 0.0 ! ! D179 D(49,45,56,57) 41.4188 -DE/DX = 0.0 ! ! D180 D(43,53,69,65) -178.4698 -DE/DX = 0.0 ! ! D181 D(43,53,69,68) -60.836 -DE/DX = 0.0 ! ! D182 D(43,53,69,73) 63.4688 -DE/DX = 0.0 ! ! D183 D(42,58,59,61) 53.9211 -DE/DX = 0.0 ! ! D184 D(60,58,59,61) -127.2874 -DE/DX = 0.0 ! ! D185 D(93,58,59,61) 125.5349 -DE/DX = 0.0 ! ! D186 D(58,59,61,62) 73.1174 -DE/DX = 0.0 ! ! D187 D(58,59,61,63) -169.4643 -DE/DX = 0.0 ! ! D188 D(58,59,61,64) -49.7469 -DE/DX = 0.0 ! ! D189 D(70,65,69,53) -174.4992 -DE/DX = 0.0 ! ! D190 D(70,65,69,68) 63.2814 -DE/DX = 0.0 ! ! D191 D(70,65,69,73) -56.1548 -DE/DX = 0.0 ! ! D192 D(75,65,69,53) 64.7705 -DE/DX = 0.0 ! ! D193 D(75,65,69,68) -57.4489 -DE/DX = 0.0 ! ! D194 D(75,65,69,73) -176.8851 -DE/DX = 0.0 ! ! D195 D(82,65,69,53) -57.9085 -DE/DX = 0.0 ! ! D196 D(82,65,69,68) 179.8721 -DE/DX = 0.0 ! ! D197 D(82,65,69,73) 60.4359 -DE/DX = 0.0 ! ! D198 D(69,65,75,66) 56.3237 -DE/DX = 0.0 ! ! D199 D(70,65,75,66) -63.3598 -DE/DX = 0.0 ! ! D200 D(82,65,75,66) 179.918 -DE/DX = 0.0 ! ! D201 D(69,65,82,83) 155.0061 -DE/DX = 0.0 ! ! D202 D(69,65,82,84) -28.0655 -DE/DX = 0.0 ! ! D203 D(70,65,82,83) -87.6564 -DE/DX = 0.0 ! ! D204 D(70,65,82,84) 89.272 -DE/DX = 0.0 ! ! D205 D(75,65,82,83) 30.9529 -DE/DX = 0.0 ! ! D206 D(75,65,82,84) -152.1187 -DE/DX = 0.0 ! ! D207 D(74,66,67,68) 171.3203 -DE/DX = 0.0 ! ! D208 D(74,66,67,71) 53.5797 -DE/DX = 0.0 ! ! D209 D(74,66,67,78) -63.1519 -DE/DX = 0.0 ! ! D210 D(75,66,67,68) 55.3136 -DE/DX = 0.0 ! ! D211 D(75,66,67,71) -62.427 -DE/DX = 0.0 ! ! D212 D(75,66,67,78) -179.1586 -DE/DX = 0.0 ! ! D213 D(76,66,67,68) -68.2447 -DE/DX = 0.0 ! ! D214 D(76,66,67,71) 174.0147 -DE/DX = 0.0 ! ! D215 D(76,66,67,78) 57.2831 -DE/DX = 0.0 ! ! D216 D(67,66,75,65) -54.4088 -DE/DX = 0.0 ! ! D217 D(74,66,75,65) -174.4079 -DE/DX = 0.0 ! ! D218 D(76,66,75,65) 64.6615 -DE/DX = 0.0 ! ! D219 D(67,66,76,77) -170.1081 -DE/DX = 0.0 ! ! D220 D(74,66,76,77) -49.5847 -DE/DX = 0.0 ! ! D221 D(75,66,76,77) 67.6199 -DE/DX = 0.0 ! ! D222 D(66,67,68,69) -59.3378 -DE/DX = 0.0 ! ! D223 D(66,67,68,72) 56.7356 -DE/DX = 0.0 ! ! D224 D(66,67,68,80) 178.123 -DE/DX = 0.0 ! ! D225 D(71,67,68,69) 58.2041 -DE/DX = 0.0 ! ! D226 D(71,67,68,72) 174.2775 -DE/DX = 0.0 ! ! D227 D(71,67,68,80) -64.3351 -DE/DX = 0.0 ! ! D228 D(78,67,68,69) 175.3167 -DE/DX = 0.0 ! ! D229 D(78,67,68,72) -68.6099 -DE/DX = 0.0 ! ! D230 D(78,67,68,80) 52.7775 -DE/DX = 0.0 ! ! D231 D(66,67,78,79) -45.8187 -DE/DX = 0.0 ! ! D232 D(68,67,78,79) 77.8366 -DE/DX = 0.0 ! ! D233 D(71,67,78,79) -163.7133 -DE/DX = 0.0 ! ! D234 D(67,68,69,53) -57.2905 -DE/DX = 0.0 ! ! D235 D(67,68,69,65) 59.6996 -DE/DX = 0.0 ! ! D236 D(67,68,69,73) 178.6119 -DE/DX = 0.0 ! ! D237 D(72,68,69,53) -174.8153 -DE/DX = 0.0 ! ! D238 D(72,68,69,65) -57.8252 -DE/DX = 0.0 ! ! D239 D(72,68,69,73) 61.087 -DE/DX = 0.0 ! ! D240 D(80,68,69,53) 65.8731 -DE/DX = 0.0 ! ! D241 D(80,68,69,65) -177.1368 -DE/DX = 0.0 ! ! D242 D(80,68,69,73) -58.2246 -DE/DX = 0.0 ! ! D243 D(67,68,80,81) -86.8342 -DE/DX = 0.0 ! ! D244 D(69,68,80,81) 152.1213 -DE/DX = 0.0 ! ! D245 D(72,68,80,81) 34.3666 -DE/DX = 0.0 ! ! D246 D(65,82,83,85) 177.181 -DE/DX = 0.0 ! ! D247 D(84,82,83,85) 0.3503 -DE/DX = 0.0 ! ! D248 D(82,83,85,86) 61.1069 -DE/DX = 0.0 ! ! D249 D(82,83,85,87) -179.3843 -DE/DX = 0.0 ! ! D250 D(82,83,85,88) -59.6778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 22 0.639 Angstoms. Leave Link 103 at Thu Oct 23 14:58:49 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361826 0.034731 2.119901 2 6 0 -4.448104 -0.470533 0.033537 3 6 0 -5.743844 0.033037 0.678000 4 6 0 -5.807981 -0.381846 2.152785 5 6 0 -4.490233 -0.135521 2.825793 6 1 0 -6.574971 -0.440834 0.132879 7 1 0 -6.583027 0.228840 2.635673 8 1 0 -4.468123 -0.105371 3.907280 9 1 0 -4.414869 -1.562435 0.035436 10 8 0 -3.282996 0.022306 0.757937 11 8 0 -4.401416 0.073111 -1.243050 12 8 0 -5.819199 1.442014 0.627991 13 1 0 -5.659349 1.697968 -0.296052 14 8 0 -6.084531 -1.777552 2.289534 15 1 0 -7.031442 -1.915048 2.121395 16 6 0 -2.036876 0.392733 2.720110 17 8 0 -1.657353 -0.081388 3.907450 18 8 0 -1.270536 1.151845 2.137856 19 6 0 -2.220106 -1.238188 4.566698 20 1 0 -2.906912 -0.910611 5.350300 21 1 0 -2.735277 -1.892101 3.862166 22 1 0 -1.372137 -1.753861 5.019120 23 6 0 -2.532678 0.163683 -2.798888 24 6 0 -1.318259 -1.298128 -1.223891 25 6 0 -2.214548 -2.479399 -1.718492 26 6 0 -3.545023 -2.054930 -2.395614 27 6 0 -3.833290 -0.549898 -2.407813 28 1 0 -2.200707 -0.225589 -3.770848 29 1 0 -2.472139 -3.035846 -0.804723 30 1 0 -3.397159 -2.301997 -3.456849 31 1 0 -4.567233 -0.356532 -3.193857 32 1 0 -1.536126 -1.156110 -0.164195 33 8 0 -1.513470 -0.017840 -1.828688 34 8 0 0.048113 -1.599264 -1.229385 35 8 0 -1.563475 -3.334761 -2.638759 36 1 0 -0.762329 -3.708639 -2.214753 37 8 0 -4.678469 -2.737001 -1.884744 38 1 0 -4.599836 -3.672957 -2.130333 39 6 0 -2.807572 1.647980 -3.032844 40 8 0 -2.082469 2.489823 -2.265201 41 8 0 -3.616551 2.011319 -3.852151 42 6 0 1.679627 -0.409705 -2.603610 43 6 0 2.614550 -1.059278 -0.457858 44 6 0 2.977616 -2.339097 -1.232002 45 6 0 1.837152 -2.812900 -2.186411 46 6 0 0.826011 -1.683258 -2.433067 47 1 0 2.531173 -0.671749 -3.252662 48 1 0 3.156816 -3.125035 -0.482763 49 1 0 2.320917 -3.055748 -3.141228 50 1 0 0.206583 -1.875042 -3.308660 51 1 0 1.830929 -1.268094 0.265628 52 8 0 2.155246 0.002609 -1.326286 53 8 0 3.763720 -0.555515 0.176170 54 8 0 4.128207 -2.123100 -2.033637 55 1 0 4.800762 -1.735840 -1.445878 56 8 0 1.113289 -3.935986 -1.687246 57 1 0 1.645048 -4.734736 -1.830474 58 6 0 0.954574 0.739901 -3.306887 59 8 0 1.245877 2.011675 -2.901268 60 8 0 0.138768 0.542983 -4.171722 61 6 0 2.632186 2.437437 -2.887613 62 1 0 2.967778 2.589267 -3.917524 63 1 0 2.643649 3.391922 -2.359976 64 1 0 3.267848 1.716135 -2.372272 65 6 0 5.063678 0.294404 1.971889 66 6 0 4.373372 2.554380 1.544656 67 6 0 2.962255 2.080104 1.172738 68 6 0 2.640302 0.795059 1.951005 69 6 0 3.688823 -0.269599 1.580641 70 1 0 5.074417 0.432069 3.064085 71 1 0 2.952446 1.848998 0.107070 72 1 0 2.747304 0.988490 3.026690 73 1 0 3.502649 -1.194503 2.138752 74 1 0 4.695602 3.378034 0.898071 75 8 0 5.330541 1.540289 1.327480 76 8 0 4.293843 2.971809 2.893851 77 1 0 5.119511 3.425654 3.128734 78 8 0 1.982627 3.096896 1.366871 79 1 0 2.153500 3.496638 2.238140 80 8 0 1.323779 0.326255 1.681314 81 1 0 0.679129 0.751715 2.277661 82 6 0 6.181225 -0.700126 1.643384 83 8 0 7.356115 -0.096695 1.458464 84 8 0 6.000456 -1.899154 1.620437 85 6 0 8.474121 -0.975324 1.206888 86 1 0 8.304670 -1.551998 0.294525 87 1 0 9.335764 -0.318656 1.093910 88 1 0 8.613918 -1.660867 2.045861 89 6 0 -2.313857 3.893200 -2.544038 90 1 0 -1.665616 4.440037 -1.858416 91 1 0 -2.053637 4.115486 -3.580374 92 1 0 -3.361045 4.145429 -2.367227 93 19 0 -0.175993 1.787867 -0.249072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804084 0.0376944 0.0345298 Leave Link 202 at Thu Oct 23 14:58:49 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.83265 -19.30607 -19.29558 -19.28540 -19.28245 Alpha occ. eigenvalues -- -19.27517 -19.26837 -19.26735 -19.26288 -19.26201 Alpha occ. eigenvalues -- -19.26197 -19.26151 -19.26081 -19.25938 -19.25650 Alpha occ. eigenvalues -- -19.25518 -19.25026 -19.24799 -19.24431 -19.23935 Alpha occ. eigenvalues -- -19.23736 -19.23402 -19.23148 -19.22927 -19.21964 Alpha occ. eigenvalues -- -13.26794 -10.60984 -10.60963 -10.60930 -10.44008 Alpha occ. eigenvalues -- -10.42102 -10.41091 -10.40078 -10.38852 -10.38775 Alpha occ. eigenvalues -- -10.38655 -10.37620 -10.36296 -10.35324 -10.35223 Alpha occ. eigenvalues -- -10.34942 -10.34823 -10.34565 -10.34538 -10.34471 Alpha occ. eigenvalues -- -10.34403 -10.34261 -10.34011 -10.33789 -10.33677 Alpha occ. eigenvalues -- -10.33605 -10.33510 -10.33254 -10.33020 -10.32727 Alpha occ. eigenvalues -- -10.31302 -10.29476 -1.43614 -1.21638 -1.20169 Alpha occ. eigenvalues -- -1.19661 -1.18991 -1.18786 -1.17990 -1.17380 Alpha occ. eigenvalues -- -1.16748 -1.14108 -1.13634 -1.13399 -1.12793 Alpha occ. eigenvalues -- -1.12400 -1.12187 -1.11910 -1.11732 -1.11508 Alpha occ. eigenvalues -- -1.11052 -1.10930 -1.10780 -1.10483 -1.10224 Alpha occ. eigenvalues -- -1.10216 -1.09697 -0.91016 -0.90175 -0.89670 Alpha occ. eigenvalues -- -0.89369 -0.86942 -0.85986 -0.85855 -0.85189 Alpha occ. eigenvalues -- -0.83787 -0.82005 -0.81657 -0.80807 -0.80435 Alpha occ. eigenvalues -- -0.80288 -0.80125 -0.78398 -0.77199 -0.76357 Alpha occ. eigenvalues -- -0.75828 -0.75422 -0.74911 -0.73757 -0.72424 Alpha occ. eigenvalues -- -0.69433 -0.69027 -0.68050 -0.67940 -0.66655 Alpha occ. eigenvalues -- -0.66275 -0.66004 -0.65329 -0.64891 -0.64603 Alpha occ. eigenvalues -- -0.64394 -0.63916 -0.63322 -0.62948 -0.62739 Alpha occ. eigenvalues -- -0.61552 -0.61256 -0.60902 -0.60471 -0.60292 Alpha occ. eigenvalues -- -0.60055 -0.59581 -0.59367 -0.59116 -0.58898 Alpha occ. eigenvalues -- -0.58550 -0.58262 -0.57920 -0.57499 -0.57421 Alpha occ. eigenvalues -- -0.57177 -0.57012 -0.56583 -0.56368 -0.56115 Alpha occ. eigenvalues -- -0.55818 -0.55644 -0.55264 -0.55259 -0.54839 Alpha occ. eigenvalues -- -0.54158 -0.54045 -0.53354 -0.53187 -0.52963 Alpha occ. eigenvalues -- -0.52668 -0.51864 -0.51567 -0.51480 -0.51261 Alpha occ. eigenvalues -- -0.51132 -0.50693 -0.50205 -0.49836 -0.49460 Alpha occ. eigenvalues -- -0.49443 -0.48940 -0.48331 -0.47802 -0.47414 Alpha occ. eigenvalues -- -0.47042 -0.46372 -0.46218 -0.46147 -0.46107 Alpha occ. eigenvalues -- -0.45785 -0.45662 -0.45544 -0.44903 -0.44614 Alpha occ. eigenvalues -- -0.44192 -0.43824 -0.43475 -0.43279 -0.42957 Alpha occ. eigenvalues -- -0.42775 -0.42263 -0.41963 -0.41361 -0.41010 Alpha occ. eigenvalues -- -0.40837 -0.40615 -0.40533 -0.40422 -0.39945 Alpha occ. eigenvalues -- -0.39756 -0.39714 -0.39074 -0.38874 -0.38147 Alpha occ. eigenvalues -- -0.37996 -0.37605 -0.37468 -0.37328 -0.37219 Alpha occ. eigenvalues -- -0.36879 -0.36470 -0.36370 -0.35686 -0.35629 Alpha occ. eigenvalues -- -0.35546 -0.34477 -0.34185 -0.33498 Alpha virt. eigenvalues -- -0.14488 -0.11028 -0.09198 -0.08333 -0.07958 Alpha virt. eigenvalues -- -0.07532 -0.06799 -0.06060 -0.04887 -0.03571 Alpha virt. eigenvalues -- -0.03000 -0.02335 -0.01607 -0.01200 -0.01018 Alpha virt. eigenvalues -- -0.00709 -0.00149 0.00034 0.00592 0.00969 Alpha virt. eigenvalues -- 0.01050 0.01631 0.01695 0.01851 0.02342 Alpha virt. eigenvalues -- 0.02551 0.02788 0.03245 0.03775 0.03806 Alpha virt. eigenvalues -- 0.04105 0.04321 0.04597 0.04952 0.05042 Alpha virt. eigenvalues -- 0.05476 0.05631 0.05752 0.06179 0.06434 Alpha virt. eigenvalues -- 0.06525 0.06690 0.07090 0.07199 0.07546 Alpha virt. eigenvalues -- 0.07686 0.07824 0.07936 0.08147 0.08481 Alpha virt. eigenvalues -- 0.08859 0.09172 0.09406 0.09701 0.09850 Alpha virt. eigenvalues -- 0.09961 0.10166 0.10249 0.10489 0.10799 Alpha virt. eigenvalues -- 0.10912 0.11037 0.11291 0.11765 0.11862 Alpha virt. eigenvalues -- 0.11994 0.12342 0.12615 0.13150 0.13204 Alpha virt. eigenvalues -- 0.13364 0.13643 0.13830 0.14291 0.14664 Alpha virt. eigenvalues -- 0.15004 0.15505 0.15837 0.16412 0.16670 Alpha virt. eigenvalues -- 0.16889 0.17237 0.17648 0.17851 0.18373 Alpha virt. eigenvalues -- 0.18944 0.19157 0.19856 0.19966 0.20505 Alpha virt. eigenvalues -- 0.21205 0.21947 0.22085 0.22412 0.23120 Alpha virt. eigenvalues -- 0.23458 0.23999 0.24630 0.24883 0.25315 Alpha virt. eigenvalues -- 0.25885 0.26188 0.27047 0.27811 0.28015 Alpha virt. eigenvalues -- 0.28385 0.28795 0.29204 0.30790 0.31863 Alpha virt. eigenvalues -- 0.33090 0.33481 0.34211 0.39056 0.39445 Alpha virt. eigenvalues -- 0.40502 0.41047 0.42179 0.42332 0.42833 Alpha virt. eigenvalues -- 0.43174 0.43565 0.43886 0.44100 0.44792 Alpha virt. eigenvalues -- 0.44929 0.45339 0.45609 0.45879 0.46537 Alpha virt. eigenvalues -- 0.46611 0.47013 0.47167 0.47759 0.47863 Alpha virt. eigenvalues -- 0.48282 0.48619 0.48679 0.49171 0.49311 Alpha virt. eigenvalues -- 0.49832 0.50078 0.50381 0.50458 0.50534 Alpha virt. eigenvalues -- 0.50861 0.51535 0.51638 0.51726 0.52229 Alpha virt. eigenvalues -- 0.52351 0.52936 0.53476 0.53889 0.54040 Alpha virt. eigenvalues -- 0.54268 0.54987 0.55287 0.55550 0.55809 Alpha virt. eigenvalues -- 0.56424 0.56862 0.57994 0.58057 0.58517 Alpha virt. eigenvalues -- 0.58721 0.59251 0.59731 0.60016 0.60555 Alpha virt. eigenvalues -- 0.61669 0.61766 0.62080 0.62834 0.63189 Alpha virt. eigenvalues -- 0.63571 0.64015 0.64210 0.64710 0.65477 Alpha virt. eigenvalues -- 0.65696 0.66185 0.66362 0.66672 0.67088 Alpha virt. eigenvalues -- 0.67544 0.67757 0.68307 0.68898 0.69960 Alpha virt. eigenvalues -- 0.70292 0.70527 0.71047 0.71607 0.71882 Alpha virt. eigenvalues -- 0.72236 0.72739 0.73248 0.73802 0.74024 Alpha virt. eigenvalues -- 0.74415 0.75006 0.75182 0.75634 0.75701 Alpha virt. eigenvalues -- 0.76034 0.76658 0.76819 0.77020 0.77083 Alpha virt. eigenvalues -- 0.77427 0.77591 0.77927 0.78226 0.78376 Alpha virt. eigenvalues -- 0.78599 0.79115 0.79438 0.79720 0.79896 Alpha virt. eigenvalues -- 0.80218 0.80604 0.80656 0.81123 0.81344 Alpha virt. eigenvalues -- 0.81787 0.81896 0.82562 0.83195 0.83774 Alpha virt. eigenvalues -- 0.84327 0.84438 0.84666 0.84860 0.85307 Alpha virt. eigenvalues -- 0.85419 0.85805 0.86091 0.87069 0.87086 Alpha virt. eigenvalues -- 0.87450 0.87953 0.87990 0.88116 0.88495 Alpha virt. eigenvalues -- 0.89097 0.89374 0.89536 0.90342 0.91078 Alpha virt. eigenvalues -- 0.91357 0.91920 0.92030 0.92600 0.92930 Alpha virt. eigenvalues -- 0.93230 0.93943 0.94163 0.94608 0.94793 Alpha virt. eigenvalues -- 0.95828 0.96101 0.96352 0.96897 0.97524 Alpha virt. eigenvalues -- 0.97927 0.98291 0.98462 0.99308 0.99333 Alpha virt. eigenvalues -- 0.99759 1.00248 1.00472 1.00873 1.01233 Alpha virt. eigenvalues -- 1.02001 1.02406 1.03086 1.03275 1.03677 Alpha virt. eigenvalues -- 1.04172 1.04714 1.04802 1.05934 1.06178 Alpha virt. eigenvalues -- 1.06411 1.06834 1.07954 1.08321 1.08657 Alpha virt. eigenvalues -- 1.09265 1.09865 1.10860 1.11363 1.11475 Alpha virt. eigenvalues -- 1.13378 1.13400 1.14174 1.14574 1.14877 Alpha virt. eigenvalues -- 1.15176 1.16471 1.16871 1.17170 1.17622 Alpha virt. eigenvalues -- 1.17931 1.18996 1.19830 1.20641 1.21086 Alpha virt. eigenvalues -- 1.21492 1.22411 1.22544 1.23072 1.24390 Alpha virt. eigenvalues -- 1.24828 1.25457 1.25916 1.26716 1.27538 Alpha virt. eigenvalues -- 1.28348 1.28728 1.29362 1.29571 1.30481 Alpha virt. eigenvalues -- 1.31281 1.31476 1.31874 1.32096 1.32542 Alpha virt. eigenvalues -- 1.33050 1.33245 1.34104 1.34170 1.35106 Alpha virt. eigenvalues -- 1.35953 1.37096 1.37337 1.37757 1.37992 Alpha virt. eigenvalues -- 1.39355 1.39667 1.40129 1.41305 1.41347 Alpha virt. eigenvalues -- 1.41957 1.42385 1.43450 1.43989 1.44189 Alpha virt. eigenvalues -- 1.44400 1.45242 1.45768 1.46214 1.46635 Alpha virt. eigenvalues -- 1.47182 1.48144 1.48692 1.49771 1.49806 Alpha virt. eigenvalues -- 1.50380 1.50546 1.51265 1.51788 1.52451 Alpha virt. eigenvalues -- 1.52929 1.53079 1.53717 1.54592 1.55162 Alpha virt. eigenvalues -- 1.55424 1.56184 1.56630 1.56706 1.57284 Alpha virt. eigenvalues -- 1.57759 1.58888 1.59009 1.60238 1.60359 Alpha virt. eigenvalues -- 1.60565 1.61156 1.62002 1.62289 1.62526 Alpha virt. eigenvalues -- 1.62628 1.63115 1.63728 1.64292 1.64564 Alpha virt. eigenvalues -- 1.64915 1.65814 1.66437 1.66495 1.66995 Alpha virt. eigenvalues -- 1.67660 1.67810 1.68477 1.68952 1.69826 Alpha virt. eigenvalues -- 1.70139 1.70305 1.71017 1.71068 1.71543 Alpha virt. eigenvalues -- 1.71838 1.72266 1.72622 1.73050 1.73784 Alpha virt. eigenvalues -- 1.74125 1.74457 1.75104 1.75505 1.76074 Alpha virt. eigenvalues -- 1.76442 1.76829 1.77717 1.77801 1.78550 Alpha virt. eigenvalues -- 1.79072 1.79175 1.79694 1.80481 1.80551 Alpha virt. eigenvalues -- 1.80961 1.81115 1.82206 1.82628 1.82843 Alpha virt. eigenvalues -- 1.83231 1.83617 1.83997 1.84064 1.84460 Alpha virt. eigenvalues -- 1.85432 1.85916 1.86020 1.86645 1.86908 Alpha virt. eigenvalues -- 1.87686 1.88374 1.88908 1.88911 1.89221 Alpha virt. eigenvalues -- 1.89484 1.90423 1.90897 1.91281 1.91860 Alpha virt. eigenvalues -- 1.92089 1.92334 1.92429 1.92987 1.93321 Alpha virt. eigenvalues -- 1.94008 1.94208 1.94755 1.95811 1.96310 Alpha virt. eigenvalues -- 1.96766 1.96951 1.98098 1.98511 1.98954 Alpha virt. eigenvalues -- 1.99489 1.99707 2.00307 2.00870 2.01422 Alpha virt. eigenvalues -- 2.01823 2.02345 2.02465 2.03042 2.03320 Alpha virt. eigenvalues -- 2.03600 2.04075 2.04938 2.05438 2.05557 Alpha virt. eigenvalues -- 2.05839 2.06256 2.06577 2.06960 2.07957 Alpha virt. eigenvalues -- 2.08565 2.09117 2.09280 2.10268 2.10502 Alpha virt. eigenvalues -- 2.11284 2.12070 2.12759 2.14067 2.14569 Alpha virt. eigenvalues -- 2.15456 2.16268 2.16356 2.16540 2.16939 Alpha virt. eigenvalues -- 2.17164 2.17545 2.18315 2.18717 2.20303 Alpha virt. eigenvalues -- 2.20403 2.20958 2.21588 2.22200 2.22609 Alpha virt. eigenvalues -- 2.23076 2.23714 2.23815 2.24322 2.24517 Alpha virt. eigenvalues -- 2.25232 2.25646 2.25796 2.26977 2.27487 Alpha virt. eigenvalues -- 2.28068 2.28409 2.29708 2.30652 2.31440 Alpha virt. eigenvalues -- 2.32408 2.34598 2.35054 2.35805 2.36162 Alpha virt. eigenvalues -- 2.36414 2.37140 2.37412 2.37891 2.38157 Alpha virt. eigenvalues -- 2.38669 2.39017 2.40606 2.41895 2.42113 Alpha virt. eigenvalues -- 2.42458 2.42849 2.43489 2.43852 2.44720 Alpha virt. eigenvalues -- 2.45084 2.45487 2.46090 2.46275 2.46860 Alpha virt. eigenvalues -- 2.47633 2.48995 2.49761 2.50774 2.51403 Alpha virt. eigenvalues -- 2.52514 2.53059 2.53701 2.53790 2.54811 Alpha virt. eigenvalues -- 2.55622 2.55897 2.56701 2.57693 2.58333 Alpha virt. eigenvalues -- 2.58743 2.60609 2.61753 2.62162 2.62894 Alpha virt. eigenvalues -- 2.62929 2.63155 2.63907 2.64743 2.65620 Alpha virt. eigenvalues -- 2.66022 2.66529 2.67116 2.69318 2.70837 Alpha virt. eigenvalues -- 2.71076 2.71781 2.72972 2.74487 2.75792 Alpha virt. eigenvalues -- 2.77035 2.77338 2.78385 2.79960 2.81332 Alpha virt. eigenvalues -- 2.82465 2.83194 2.84018 2.84617 2.85691 Alpha virt. eigenvalues -- 2.85810 2.86655 2.87986 2.88141 2.88961 Alpha virt. eigenvalues -- 2.89506 2.90090 2.91408 2.92201 2.92701 Alpha virt. eigenvalues -- 2.94100 2.95151 2.96119 2.96892 2.97364 Alpha virt. eigenvalues -- 2.98520 3.00014 3.01657 3.02185 3.03507 Alpha virt. eigenvalues -- 3.03724 3.07957 3.09653 3.10857 3.10983 Alpha virt. eigenvalues -- 3.12065 3.16473 3.61345 3.70171 3.74577 Alpha virt. eigenvalues -- 3.76192 3.76846 3.81166 3.82503 3.83740 Alpha virt. eigenvalues -- 3.86706 3.87990 3.90341 3.91974 3.94403 Alpha virt. eigenvalues -- 3.96220 3.98164 4.00075 4.01425 4.05723 Alpha virt. eigenvalues -- 4.08520 4.11191 4.13412 4.16751 4.17263 Alpha virt. eigenvalues -- 4.17864 4.19109 4.21312 4.21488 4.22633 Alpha virt. eigenvalues -- 4.24117 4.24745 4.26099 4.27808 4.29684 Alpha virt. eigenvalues -- 4.30940 4.33676 4.35696 4.41393 4.42194 Alpha virt. eigenvalues -- 4.43089 4.49396 4.49577 4.53926 4.54701 Alpha virt. eigenvalues -- 4.55031 4.56786 4.59163 4.62802 4.63364 Alpha virt. eigenvalues -- 4.65845 4.71207 4.81845 4.85906 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.326344 2 C 0.363908 3 C 0.065342 4 C 0.064852 5 C -0.155710 6 H 0.149091 7 H 0.172184 8 H 0.169660 9 H 0.189983 10 O -0.535271 11 O -0.536158 12 O -0.626447 13 H 0.421430 14 O -0.620479 15 H 0.406956 16 C 0.595330 17 O -0.433021 18 O -0.507561 19 C -0.247023 20 H 0.191999 21 H 0.193191 22 H 0.198543 23 C 0.060960 24 C 0.353769 25 C 0.070011 26 C 0.075204 27 C 0.099075 28 H 0.207990 29 H 0.151014 30 H 0.183745 31 H 0.200221 32 H 0.159710 33 O -0.559597 34 O -0.499960 35 O -0.661402 36 H 0.442495 37 O -0.626135 38 H 0.418155 39 C 0.656303 40 O -0.475975 41 O -0.461748 42 C 0.035081 43 C 0.368129 44 C 0.058792 45 C 0.125058 46 C 0.031719 47 H 0.205857 48 H 0.158734 49 H 0.180927 50 H 0.204574 51 H 0.206205 52 O -0.545958 53 O -0.526980 54 O -0.638288 55 H 0.422570 56 O -0.641214 57 H 0.420904 58 C 0.632321 59 O -0.478430 60 O -0.428245 61 C -0.262448 62 H 0.193466 63 H 0.189540 64 H 0.207065 65 C 0.017614 66 C 0.300613 67 C 0.082862 68 C 0.084465 69 C 0.108266 70 H 0.182916 71 H 0.189065 72 H 0.162903 73 H 0.178176 74 H 0.162758 75 O -0.476579 76 O -0.630265 77 H 0.422451 78 O -0.649429 79 H 0.425868 80 O -0.671826 81 H 0.445070 82 C 0.638562 83 O -0.433396 84 O -0.483183 85 C -0.227919 86 H 0.177060 87 H 0.183731 88 H 0.183813 89 C -0.237860 90 H 0.168508 91 H 0.207632 92 H 0.198819 93 K 0.528944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326344 2 C 0.553891 3 C 0.214433 4 C 0.237036 5 C 0.013951 10 O -0.535271 11 O -0.536158 12 O -0.205017 14 O -0.213523 16 C 0.595330 17 O -0.433021 18 O -0.507561 19 C 0.336710 23 C 0.268951 24 C 0.513480 25 C 0.221026 26 C 0.258950 27 C 0.299296 33 O -0.559597 34 O -0.499960 35 O -0.218906 37 O -0.207979 39 C 0.656303 40 O -0.475975 41 O -0.461748 42 C 0.240938 43 C 0.574334 44 C 0.217525 45 C 0.305985 46 C 0.236293 52 O -0.545958 53 O -0.526980 54 O -0.215718 56 O -0.220310 58 C 0.632321 59 O -0.478430 60 O -0.428245 61 C 0.327623 65 C 0.200529 66 C 0.463372 67 C 0.271926 68 C 0.247368 69 C 0.286442 75 O -0.476579 76 O -0.207814 78 O -0.223560 80 O -0.226756 82 C 0.638562 83 O -0.433396 84 O -0.483183 85 C 0.316686 89 C 0.337099 93 K 0.528944 Electronic spatial extent (au): = 33458.8456 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1969 Y= 0.1498 Z= 4.2257 Tot= 4.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.8868 YY= -256.7668 ZZ= -271.6833 XY= 25.8853 XZ= -6.0873 YZ= 6.2530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.5588 YY= -13.3212 ZZ= -28.2377 XY= 25.8853 XZ= -6.0873 YZ= 6.2530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.7670 YYY= 30.4151 ZZZ= 381.1394 XYY= 20.6688 XXY= -42.7439 XXZ= 228.1641 XZZ= 2.8357 YZZ= -20.0800 YYZ= 12.0338 XYZ= 39.3309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19180.4086 YYYY= -5126.9493 ZZZZ= -8983.3101 XXXY= 394.9660 XXXZ= -728.9847 YYYX= -97.3596 YYYZ= -63.4808 ZZZX= -1278.3510 ZZZY= -237.7966 XXYY= -4784.2147 XXZZ= -5168.5376 YYZZ= -2343.2898 XXYZ= 93.8012 YYXZ= -141.4390 ZZXY= 242.9340 N-N= 9.444065672936D+03 E-N=-2.706008257942D+04 KE= 3.470014224351D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 14:58:50 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP25\FOpt\RB3LYP\6-31G(d)\C28H40K1O24(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0722.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-3.3618263342,0.0347313599,2.119901 1584\C,-4.4481043217,-0.4705325877,0.0335372738\C,-5.7438441454,0.0330 372717,0.678000197\C,-5.8079812152,-0.3818455766,2.152785256\C,-4.4902 333335,-0.135520773,2.8257926263\H,-6.5749713441,-0.4408343678,0.13287 87561\H,-6.5830267629,0.2288404902,2.6356726521\H,-4.4681226825,-0.105 3713311,3.9072797417\H,-4.4148694142,-1.5624349708,0.0354356051\O,-3.2 829957352,0.0223059306,0.757936685\O,-4.401416441,0.0731109966,-1.2430 498518\O,-5.8191994548,1.4420141347,0.6279914125\H,-5.6593489188,1.697 9682066,-0.2960518951\O,-6.0845310631,-1.7775519879,2.2895340253\H,-7. 0314422888,-1.9150479909,2.1213947056\C,-2.0368755353,0.3927328145,2.7 201104492\O,-1.6573525454,-0.0813879562,3.9074503824\O,-1.270535989,1. 151844801,2.1378563324\C,-2.2201064401,-1.2381879846,4.5666982546\H,-2 .9069117796,-0.9106111039,5.3502999471\H,-2.7352771105,-1.8921011178,3 .8621661085\H,-1.3721370563,-1.7538609751,5.0191198649\C,-2.53267849,0 .1636829651,-2.7988883879\C,-1.3182591988,-1.2981277716,-1.2238908031\ C,-2.2145478516,-2.4793989822,-1.7184917845\C,-3.5450227058,-2.0549302 879,-2.3956144979\C,-3.8332902001,-0.5498976445,-2.4078126697\H,-2.200 7067264,-0.2255886741,-3.7708478164\H,-2.4721390925,-3.0358462743,-0.8 047234697\H,-3.3971588905,-2.301996851,-3.4568486079\H,-4.5672334749,- 0.3565317196,-3.1938574606\H,-1.5361264454,-1.1561100911,-0.1641953561 \O,-1.5134704533,-0.0178401321,-1.8286879697\O,0.0481133547,-1.5992641 128,-1.2293853795\O,-1.5634748518,-3.3347609537,-2.6387592841\H,-0.762 3293238,-3.708638977,-2.2147533077\O,-4.6784694458,-2.7370006354,-1.88 47438207\H,-4.5998357301,-3.6729570137,-2.1303325986\C,-2.8075716386,1 .6479804166,-3.0328439007\O,-2.0824690221,2.4898226044,-2.2652012322\O ,-3.6165512225,2.01131882,-3.8521509619\C,1.6796266592,-0.4097052339,- 2.6036096945\C,2.6145497245,-1.0592779203,-0.45785801\C,2.977616418,-2 .3390972738,-1.2320016357\C,1.8371519082,-2.812900332,-2.1864113863\C, 0.8260105274,-1.683257681,-2.4330674377\H,2.5311733861,-0.6717494535,- 3.2526623401\H,3.1568161676,-3.1250353068,-0.4827631195\H,2.3209174541 ,-3.0557477203,-3.141227655\H,0.206583411,-1.8750415199,-3.3086596702\ H,1.8309290713,-1.2680935253,0.2656275283\O,2.1552459949,0.00260881,-1 .3262864699\O,3.7637200659,-0.5555149163,0.1761699906\O,4.1282066921,- 2.123100122,-2.0336366091\H,4.8007623197,-1.7358401716,-1.4458781368\O ,1.1132885117,-3.9359857113,-1.6872460231\H,1.6450484704,-4.7347360985 ,-1.8304743881\C,0.9545736433,0.7399014687,-3.3068871206\O,1.245877111 7,2.0116753555,-2.9012680673\O,0.1387677891,0.5429825188,-4.1717217296 \C,2.6321857056,2.4374373893,-2.8876131557\H,2.9677776239,2.5892673895 ,-3.9175240654\H,2.6436485597,3.3919224303,-2.3599760907\H,3.267848491 5,1.7161353484,-2.3722717769\C,5.0636783211,0.2944035294,1.9718889751\ C,4.3733720644,2.5543799856,1.5446559394\C,2.9622553934,2.0801044198,1 .1727380441\C,2.6403020414,0.7950586343,1.9510048634\C,3.6888228327,-0 .2695991582,1.5806406795\H,5.0744170832,0.4320688376,3.0640846508\H,2. 9524459858,1.8489978658,0.107070078\H,2.7473044969,0.9884902482,3.0266 89874\H,3.5026489404,-1.1945033571,2.1387518774\H,4.6956021286,3.37803 41401,0.898070501\O,5.3305408915,1.5402889318,1.3274796885\O,4.2938430 047,2.9718085168,2.8938513924\H,5.1195112933,3.4256543118,3.1287339931 \O,1.9826265104,3.0968955621,1.3668706496\H,2.1535002687,3.4966375268, 2.2381403259\O,1.3237786442,0.3262551481,1.6813140355\H,0.6791290598,0 .7517148285,2.277660671\C,6.1812249244,-0.700126475,1.6433835333\O,7.3 561149381,-0.096695113,1.4584642719\O,6.0004559104,-1.8991537713,1.620 4370223\C,8.4741214829,-0.9753242158,1.2068881629\H,8.304669784,-1.551 9983811,0.2945246676\H,9.3357636997,-0.3186558855,1.0939098748\H,8.613 9182543,-1.6608669318,2.0458611432\C,-2.3138568715,3.8932004793,-2.544 0384527\H,-1.665616117,4.4400369555,-1.8584161925\H,-2.0536371376,4.11 5485774,-3.5803742624\H,-3.3610453982,4.1454293994,-2.3672274614\K,-0. 1759928162,1.787866502,-0.2490718605\\Version=ES64L-G09RevD.01\HF=-349 6.073473\RMSD=3.548e-09\RMSF=4.192e-06\Dipole=0.7222093,0.0596863,2.07 71617\Quadrupole=30.8979879,-9.9039825,-20.9940054,19.2450553,-4.52578 51,4.6489659\PG=C01 [X(C28H40K1O24)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Leave Link 9999 at Thu Oct 23 14:58:50 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 3 days 11 hours 42 minutes 36.3 seconds. File lengths (MBytes): RWF= 462 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 14:58:50 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Oct 23 14:58:50 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" ------------------------------------------------------ input0722.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3618263342,0.0347313599,2.1199011584 C,0,-4.4481043217,-0.4705325877,0.0335372738 C,0,-5.7438441454,0.0330372717,0.678000197 C,0,-5.8079812152,-0.3818455766,2.152785256 C,0,-4.4902333335,-0.135520773,2.8257926263 H,0,-6.5749713441,-0.4408343678,0.1328787561 H,0,-6.5830267629,0.2288404902,2.6356726521 H,0,-4.4681226825,-0.1053713311,3.9072797417 H,0,-4.4148694142,-1.5624349708,0.0354356051 O,0,-3.2829957352,0.0223059306,0.757936685 O,0,-4.401416441,0.0731109966,-1.2430498518 O,0,-5.8191994548,1.4420141347,0.6279914125 H,0,-5.6593489188,1.6979682066,-0.2960518951 O,0,-6.0845310631,-1.7775519879,2.2895340253 H,0,-7.0314422888,-1.9150479909,2.1213947056 C,0,-2.0368755353,0.3927328145,2.7201104492 O,0,-1.6573525454,-0.0813879562,3.9074503824 O,0,-1.270535989,1.151844801,2.1378563324 C,0,-2.2201064401,-1.2381879846,4.5666982546 H,0,-2.9069117796,-0.9106111039,5.3502999471 H,0,-2.7352771105,-1.8921011178,3.8621661085 H,0,-1.3721370563,-1.7538609751,5.0191198649 C,0,-2.53267849,0.1636829651,-2.7988883879 C,0,-1.3182591988,-1.2981277716,-1.2238908031 C,0,-2.2145478516,-2.4793989822,-1.7184917845 C,0,-3.5450227058,-2.0549302879,-2.3956144979 C,0,-3.8332902001,-0.5498976445,-2.4078126697 H,0,-2.2007067264,-0.2255886741,-3.7708478164 H,0,-2.4721390925,-3.0358462743,-0.8047234697 H,0,-3.3971588905,-2.301996851,-3.4568486079 H,0,-4.5672334749,-0.3565317196,-3.1938574606 H,0,-1.5361264454,-1.1561100911,-0.1641953561 O,0,-1.5134704533,-0.0178401321,-1.8286879697 O,0,0.0481133547,-1.5992641128,-1.2293853795 O,0,-1.5634748518,-3.3347609537,-2.6387592841 H,0,-0.7623293238,-3.708638977,-2.2147533077 O,0,-4.6784694458,-2.7370006354,-1.8847438207 H,0,-4.5998357301,-3.6729570137,-2.1303325986 C,0,-2.8075716386,1.6479804166,-3.0328439007 O,0,-2.0824690221,2.4898226044,-2.2652012322 O,0,-3.6165512225,2.01131882,-3.8521509619 C,0,1.6796266592,-0.4097052339,-2.6036096945 C,0,2.6145497245,-1.0592779203,-0.45785801 C,0,2.977616418,-2.3390972738,-1.2320016357 C,0,1.8371519082,-2.812900332,-2.1864113863 C,0,0.8260105274,-1.683257681,-2.4330674377 H,0,2.5311733861,-0.6717494535,-3.2526623401 H,0,3.1568161676,-3.1250353068,-0.4827631195 H,0,2.3209174541,-3.0557477203,-3.141227655 H,0,0.206583411,-1.8750415199,-3.3086596702 H,0,1.8309290713,-1.2680935253,0.2656275283 O,0,2.1552459949,0.00260881,-1.3262864699 O,0,3.7637200659,-0.5555149163,0.1761699906 O,0,4.1282066921,-2.123100122,-2.0336366091 H,0,4.8007623197,-1.7358401716,-1.4458781368 O,0,1.1132885117,-3.9359857113,-1.6872460231 H,0,1.6450484704,-4.7347360985,-1.8304743881 C,0,0.9545736433,0.7399014687,-3.3068871206 O,0,1.2458771117,2.0116753555,-2.9012680673 O,0,0.1387677891,0.5429825188,-4.1717217296 C,0,2.6321857056,2.4374373893,-2.8876131557 H,0,2.9677776239,2.5892673895,-3.9175240654 H,0,2.6436485597,3.3919224303,-2.3599760907 H,0,3.2678484915,1.7161353484,-2.3722717769 C,0,5.0636783211,0.2944035294,1.9718889751 C,0,4.3733720644,2.5543799856,1.5446559394 C,0,2.9622553934,2.0801044198,1.1727380441 C,0,2.6403020414,0.7950586343,1.9510048634 C,0,3.6888228327,-0.2695991582,1.5806406795 H,0,5.0744170832,0.4320688376,3.0640846508 H,0,2.9524459858,1.8489978658,0.107070078 H,0,2.7473044969,0.9884902482,3.026689874 H,0,3.5026489404,-1.1945033571,2.1387518774 H,0,4.6956021286,3.3780341401,0.898070501 O,0,5.3305408915,1.5402889318,1.3274796885 O,0,4.2938430047,2.9718085168,2.8938513924 H,0,5.1195112933,3.4256543118,3.1287339931 O,0,1.9826265104,3.0968955621,1.3668706496 H,0,2.1535002687,3.4966375268,2.2381403259 O,0,1.3237786442,0.3262551481,1.6813140355 H,0,0.6791290598,0.7517148285,2.277660671 C,0,6.1812249244,-0.700126475,1.6433835333 O,0,7.3561149381,-0.096695113,1.4584642719 O,0,6.0004559104,-1.8991537713,1.6204370223 C,0,8.4741214829,-0.9753242158,1.2068881629 H,0,8.304669784,-1.5519983811,0.2945246676 H,0,9.3357636997,-0.3186558855,1.0939098748 H,0,8.6139182543,-1.6608669318,2.0458611432 C,0,-2.3138568715,3.8932004793,-2.5440384527 H,0,-1.665616117,4.4400369555,-1.8584161925 H,0,-2.0536371376,4.115485774,-3.5803742624 H,0,-3.3610453982,4.1454293994,-2.3672274614 K,0,-0.1759928162,1.787866502,-0.2490718605 Recover connectivity data from disk. NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 14:58:50 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3419 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3643 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.498 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5323 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0924 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4578 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5334 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1011 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4119 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4294 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4379 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9721 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9715 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3336 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2258 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4455 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0923 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0906 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5342 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0984 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4188 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5276 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5631 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0911 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4293 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.3992 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.552 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.1004 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4151 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5324 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0996 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4181 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0927 calculate D2E/DX2 analytically ! ! R39 R(34,46) 1.4356 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9805 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9708 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3505 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2074 calculate D2E/DX2 analytically ! ! R44 R(40,89) 1.4494 calculate D2E/DX2 analytically ! ! R45 R(42,46) 1.5426 calculate D2E/DX2 analytically ! ! R46 R(42,47) 1.1023 calculate D2E/DX2 analytically ! ! R47 R(42,52) 1.424 calculate D2E/DX2 analytically ! ! R48 R(42,58) 1.5303 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.5392 calculate D2E/DX2 analytically ! ! R50 R(43,51) 1.0868 calculate D2E/DX2 analytically ! ! R51 R(43,52) 1.4466 calculate D2E/DX2 analytically ! ! R52 R(43,53) 1.4058 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.5608 calculate D2E/DX2 analytically ! ! R54 R(44,48) 1.1005 calculate D2E/DX2 analytically ! ! R55 R(44,54) 1.4188 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.536 calculate D2E/DX2 analytically ! ! R57 R(45,49) 1.0976 calculate D2E/DX2 analytically ! ! R58 R(45,56) 1.4263 calculate D2E/DX2 analytically ! ! R59 R(46,50) 1.0896 calculate D2E/DX2 analytically ! ! R60 R(53,69) 1.4352 calculate D2E/DX2 analytically ! ! R61 R(54,55) 0.9735 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.9702 calculate D2E/DX2 analytically ! ! R63 R(58,59) 1.3663 calculate D2E/DX2 analytically ! ! R64 R(58,60) 1.2051 calculate D2E/DX2 analytically ! ! R65 R(58,93) 3.4244 calculate D2E/DX2 analytically ! ! R66 R(59,61) 1.4503 calculate D2E/DX2 analytically ! ! R67 R(61,62) 1.0938 calculate D2E/DX2 analytically ! ! R68 R(61,63) 1.0907 calculate D2E/DX2 analytically ! ! R69 R(61,64) 1.0908 calculate D2E/DX2 analytically ! ! R70 R(65,69) 1.5367 calculate D2E/DX2 analytically ! ! R71 R(65,70) 1.1009 calculate D2E/DX2 analytically ! ! R72 R(65,75) 1.4278 calculate D2E/DX2 analytically ! ! R73 R(65,82) 1.5316 calculate D2E/DX2 analytically ! ! R74 R(66,67) 1.5344 calculate D2E/DX2 analytically ! ! R75 R(66,74) 1.0956 calculate D2E/DX2 analytically ! ! R76 R(66,75) 1.4113 calculate D2E/DX2 analytically ! ! R77 R(66,76) 1.4145 calculate D2E/DX2 analytically ! ! R78 R(67,68) 1.5365 calculate D2E/DX2 analytically ! ! R79 R(67,71) 1.0905 calculate D2E/DX2 analytically ! ! R80 R(67,78) 1.4252 calculate D2E/DX2 analytically ! ! R81 R(68,69) 1.5395 calculate D2E/DX2 analytically ! ! R82 R(68,72) 1.0982 calculate D2E/DX2 analytically ! ! R83 R(68,80) 1.4233 calculate D2E/DX2 analytically ! ! R84 R(69,73) 1.0962 calculate D2E/DX2 analytically ! ! R85 R(76,77) 0.971 calculate D2E/DX2 analytically ! ! R86 R(78,79) 0.9737 calculate D2E/DX2 analytically ! ! R87 R(80,81) 0.9758 calculate D2E/DX2 analytically ! ! R88 R(82,83) 1.3337 calculate D2E/DX2 analytically ! ! R89 R(82,84) 1.2128 calculate D2E/DX2 analytically ! ! R90 R(83,85) 1.444 calculate D2E/DX2 analytically ! ! R91 R(85,86) 1.0926 calculate D2E/DX2 analytically ! ! R92 R(85,87) 1.0892 calculate D2E/DX2 analytically ! ! R93 R(85,88) 1.0924 calculate D2E/DX2 analytically ! ! R94 R(89,90) 1.0906 calculate D2E/DX2 analytically ! ! R95 R(89,91) 1.0914 calculate D2E/DX2 analytically ! ! R96 R(89,92) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.9311 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 124.2874 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 110.5525 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 110.7007 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 110.8396 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 106.6481 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.2244 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 113.0777 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 107.3176 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.5468 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 106.776 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.9899 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 109.1554 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.5686 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 111.8172 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.5085 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.5701 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.3644 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.3465 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 106.7014 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 111.3613 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.5712 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 120.3331 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 118.0941 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 116.9342 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 126.0489 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 106.718 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.072 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 121.5653 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.7072 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 117.7196 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 125.433 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 109.3888 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 111.6615 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 105.3588 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.2583 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.4548 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.5933 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.4786 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 112.0348 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 109.7812 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 110.0384 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 105.2617 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 110.997 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 106.928 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 117.6912 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.3323 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 105.4908 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.1096 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.9347 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 115.0181 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 104.6913 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 113.5006 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 107.4517 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 106.0219 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 110.0026 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 115.679 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 104.1424 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 113.3575 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 103.7852 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 108.9593 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 110.3099 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 109.8716 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 119.5644 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 103.9255 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 107.4191 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 107.6828 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 107.8112 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 120.1356 calculate D2E/DX2 analytically ! ! A70 A(24,34,46) 123.0269 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 108.9774 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.9288 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 114.9632 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.1259 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 123.9107 calculate D2E/DX2 analytically ! ! A76 A(39,40,89) 114.1111 calculate D2E/DX2 analytically ! ! A77 A(46,42,47) 107.2362 calculate D2E/DX2 analytically ! ! A78 A(46,42,52) 108.9473 calculate D2E/DX2 analytically ! ! A79 A(46,42,58) 114.1307 calculate D2E/DX2 analytically ! ! A80 A(47,42,52) 109.8145 calculate D2E/DX2 analytically ! ! A81 A(47,42,58) 105.9023 calculate D2E/DX2 analytically ! ! A82 A(52,42,58) 110.6684 calculate D2E/DX2 analytically ! ! A83 A(44,43,51) 110.1907 calculate D2E/DX2 analytically ! ! A84 A(44,43,52) 112.5392 calculate D2E/DX2 analytically ! ! A85 A(44,43,53) 109.3886 calculate D2E/DX2 analytically ! ! A86 A(51,43,52) 108.1643 calculate D2E/DX2 analytically ! ! A87 A(51,43,53) 110.9787 calculate D2E/DX2 analytically ! ! A88 A(52,43,53) 105.5 calculate D2E/DX2 analytically ! ! A89 A(43,44,45) 112.806 calculate D2E/DX2 analytically ! ! A90 A(43,44,48) 106.8462 calculate D2E/DX2 analytically ! ! A91 A(43,44,54) 110.4183 calculate D2E/DX2 analytically ! ! A92 A(45,44,48) 108.5718 calculate D2E/DX2 analytically ! ! A93 A(45,44,54) 107.054 calculate D2E/DX2 analytically ! ! A94 A(48,44,54) 111.181 calculate D2E/DX2 analytically ! ! A95 A(44,45,46) 110.8518 calculate D2E/DX2 analytically ! ! A96 A(44,45,49) 106.0849 calculate D2E/DX2 analytically ! ! A97 A(44,45,56) 113.3191 calculate D2E/DX2 analytically ! ! A98 A(46,45,49) 108.2505 calculate D2E/DX2 analytically ! ! A99 A(46,45,56) 107.5292 calculate D2E/DX2 analytically ! ! A100 A(49,45,56) 110.7265 calculate D2E/DX2 analytically ! ! A101 A(34,46,42) 110.1346 calculate D2E/DX2 analytically ! ! A102 A(34,46,45) 105.372 calculate D2E/DX2 analytically ! ! A103 A(34,46,50) 112.0883 calculate D2E/DX2 analytically ! ! A104 A(42,46,45) 105.1084 calculate D2E/DX2 analytically ! ! A105 A(42,46,50) 111.7813 calculate D2E/DX2 analytically ! ! A106 A(45,46,50) 111.9527 calculate D2E/DX2 analytically ! ! A107 A(42,52,43) 115.5936 calculate D2E/DX2 analytically ! ! A108 A(43,53,69) 118.0382 calculate D2E/DX2 analytically ! ! A109 A(44,54,55) 106.2409 calculate D2E/DX2 analytically ! ! A110 A(45,56,57) 108.5677 calculate D2E/DX2 analytically ! ! A111 A(42,58,59) 117.5031 calculate D2E/DX2 analytically ! ! A112 A(42,58,60) 121.8562 calculate D2E/DX2 analytically ! ! A113 A(42,58,93) 88.622 calculate D2E/DX2 analytically ! ! A114 A(59,58,60) 120.6293 calculate D2E/DX2 analytically ! ! A115 A(59,58,93) 61.3437 calculate D2E/DX2 analytically ! ! A116 A(60,58,93) 117.861 calculate D2E/DX2 analytically ! ! A117 A(58,59,61) 118.676 calculate D2E/DX2 analytically ! ! A118 A(59,61,62) 108.9756 calculate D2E/DX2 analytically ! ! A119 A(59,61,63) 105.7545 calculate D2E/DX2 analytically ! ! A120 A(59,61,64) 111.5525 calculate D2E/DX2 analytically ! ! A121 A(62,61,63) 109.3181 calculate D2E/DX2 analytically ! ! A122 A(62,61,64) 110.9671 calculate D2E/DX2 analytically ! ! A123 A(63,61,64) 110.1207 calculate D2E/DX2 analytically ! ! A124 A(69,65,70) 107.8917 calculate D2E/DX2 analytically ! ! A125 A(69,65,75) 111.8739 calculate D2E/DX2 analytically ! ! A126 A(69,65,82) 111.0926 calculate D2E/DX2 analytically ! ! A127 A(70,65,75) 109.6831 calculate D2E/DX2 analytically ! ! A128 A(70,65,82) 106.6704 calculate D2E/DX2 analytically ! ! A129 A(75,65,82) 109.476 calculate D2E/DX2 analytically ! ! A130 A(67,66,74) 111.088 calculate D2E/DX2 analytically ! ! A131 A(67,66,75) 111.3658 calculate D2E/DX2 analytically ! ! A132 A(67,66,76) 105.7054 calculate D2E/DX2 analytically ! ! A133 A(74,66,75) 104.4723 calculate D2E/DX2 analytically ! ! A134 A(74,66,76) 110.9526 calculate D2E/DX2 analytically ! ! A135 A(75,66,76) 113.3881 calculate D2E/DX2 analytically ! ! A136 A(66,67,68) 109.1741 calculate D2E/DX2 analytically ! ! A137 A(66,67,71) 108.0979 calculate D2E/DX2 analytically ! ! A138 A(66,67,78) 112.2461 calculate D2E/DX2 analytically ! ! A139 A(68,67,71) 108.4133 calculate D2E/DX2 analytically ! ! A140 A(68,67,78) 112.561 calculate D2E/DX2 analytically ! ! A141 A(71,67,78) 106.1485 calculate D2E/DX2 analytically ! ! A142 A(67,68,69) 108.29 calculate D2E/DX2 analytically ! ! A143 A(67,68,72) 109.1735 calculate D2E/DX2 analytically ! ! A144 A(67,68,80) 111.9211 calculate D2E/DX2 analytically ! ! A145 A(69,68,72) 106.9238 calculate D2E/DX2 analytically ! ! A146 A(69,68,80) 110.8926 calculate D2E/DX2 analytically ! ! A147 A(72,68,80) 109.4967 calculate D2E/DX2 analytically ! ! A148 A(53,69,65) 105.9963 calculate D2E/DX2 analytically ! ! A149 A(53,69,68) 114.1249 calculate D2E/DX2 analytically ! ! A150 A(53,69,73) 109.8165 calculate D2E/DX2 analytically ! ! A151 A(65,69,68) 107.1145 calculate D2E/DX2 analytically ! ! A152 A(65,69,73) 109.3904 calculate D2E/DX2 analytically ! ! A153 A(68,69,73) 110.203 calculate D2E/DX2 analytically ! ! A154 A(65,75,66) 115.5172 calculate D2E/DX2 analytically ! ! A155 A(66,76,77) 108.7138 calculate D2E/DX2 analytically ! ! A156 A(67,78,79) 107.1066 calculate D2E/DX2 analytically ! ! A157 A(68,80,81) 110.5889 calculate D2E/DX2 analytically ! ! A158 A(65,82,83) 112.2543 calculate D2E/DX2 analytically ! ! A159 A(65,82,84) 122.4971 calculate D2E/DX2 analytically ! ! A160 A(83,82,84) 125.1699 calculate D2E/DX2 analytically ! ! A161 A(82,83,85) 115.525 calculate D2E/DX2 analytically ! ! A162 A(83,85,86) 110.2772 calculate D2E/DX2 analytically ! ! A163 A(83,85,87) 105.2901 calculate D2E/DX2 analytically ! ! A164 A(83,85,88) 110.3108 calculate D2E/DX2 analytically ! ! A165 A(86,85,87) 110.7497 calculate D2E/DX2 analytically ! ! A166 A(86,85,88) 109.2656 calculate D2E/DX2 analytically ! ! A167 A(87,85,88) 110.9013 calculate D2E/DX2 analytically ! ! A168 A(40,89,90) 105.6442 calculate D2E/DX2 analytically ! ! A169 A(40,89,91) 109.9878 calculate D2E/DX2 analytically ! ! A170 A(40,89,92) 110.2264 calculate D2E/DX2 analytically ! ! A171 A(90,89,91) 110.6786 calculate D2E/DX2 analytically ! ! A172 A(90,89,92) 110.6434 calculate D2E/DX2 analytically ! ! A173 A(91,89,92) 109.6022 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 0.8745 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -179.6052 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 174.8501 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -5.6296 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -12.7271 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 172.5866 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 36.068 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -142.8911 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -149.2045 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 31.8364 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 63.2023 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -55.4173 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -177.5183 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -56.9014 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -175.5211 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 62.3779 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -173.4057 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 67.9746 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -54.1264 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 40.5742 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -80.9956 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 156.6647 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -146.8585 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -24.9574 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 94.3132 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 44.7217 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 164.0259 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -73.6892 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 161.8835 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -78.8123 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 43.4726 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -76.6057 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 42.6985 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 164.9834 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 51.6032 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 172.6531 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -67.513 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -18.0113 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 162.458 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -136.2354 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 44.2339 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 103.2076 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -76.323 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -76.9171 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 162.4101 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 43.1527 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) -108.7972 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) 16.0218 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 136.2181 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) 19.0173 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) -161.9937 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -102.0678 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 20.2585 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 140.3622 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -171.443 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 57.0084 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -58.8728 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 66.8888 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -64.6598 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 179.459 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -56.9155 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 171.5359 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 55.6547 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 41.8619 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -78.907 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 164.9825 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 122.4235 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -57.7347 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -121.0078 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 58.8339 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) -1.985 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) 177.8568 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 96.2121 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -21.4656 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -141.4399 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -22.1487 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -139.8265 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 100.1993 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -150.8656 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 91.4566 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -28.5176 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 2.7716 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -116.3511 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 133.5339 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,46) 73.8077 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,46) -170.976 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,46) -59.2721 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) -3.5933 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 109.5984 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -130.4866 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 112.5162 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -134.292 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) -14.377 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -129.8814 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) -16.6897 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 103.2253 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 58.9845 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -173.8115 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -57.9253 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -81.9326 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 44.0509 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 159.8472 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 164.6693 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -69.3472 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 46.4492 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 47.1415 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 173.125 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -71.0786 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) -66.751 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) 162.8998 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) 49.5841 calculate D2E/DX2 analytically ! ! D112 D(24,34,46,42) 102.8836 calculate D2E/DX2 analytically ! ! D113 D(24,34,46,45) -144.2424 calculate D2E/DX2 analytically ! ! D114 D(24,34,46,50) -22.2376 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,89) 177.3711 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,89) -2.4657 calculate D2E/DX2 analytically ! ! D117 D(39,40,89,90) -179.8216 calculate D2E/DX2 analytically ! ! D118 D(39,40,89,91) -60.3448 calculate D2E/DX2 analytically ! ! D119 D(39,40,89,92) 60.6172 calculate D2E/DX2 analytically ! ! D120 D(47,42,46,34) 156.7959 calculate D2E/DX2 analytically ! ! D121 D(47,42,46,45) 43.7523 calculate D2E/DX2 analytically ! ! D122 D(47,42,46,50) -77.9077 calculate D2E/DX2 analytically ! ! D123 D(52,42,46,34) 37.9959 calculate D2E/DX2 analytically ! ! D124 D(52,42,46,45) -75.0477 calculate D2E/DX2 analytically ! ! D125 D(52,42,46,50) 163.2923 calculate D2E/DX2 analytically ! ! D126 D(58,42,46,34) -86.2467 calculate D2E/DX2 analytically ! ! D127 D(58,42,46,45) 160.7097 calculate D2E/DX2 analytically ! ! D128 D(58,42,46,50) 39.0497 calculate D2E/DX2 analytically ! ! D129 D(46,42,52,43) 41.6942 calculate D2E/DX2 analytically ! ! D130 D(47,42,52,43) -75.4798 calculate D2E/DX2 analytically ! ! D131 D(58,42,52,43) 167.9562 calculate D2E/DX2 analytically ! ! D132 D(46,42,58,59) 145.215 calculate D2E/DX2 analytically ! ! D133 D(46,42,58,60) -33.5606 calculate D2E/DX2 analytically ! ! D134 D(46,42,58,93) 88.8113 calculate D2E/DX2 analytically ! ! D135 D(47,42,58,59) -97.0599 calculate D2E/DX2 analytically ! ! D136 D(47,42,58,60) 84.1644 calculate D2E/DX2 analytically ! ! D137 D(47,42,58,93) -153.4637 calculate D2E/DX2 analytically ! ! D138 D(52,42,58,59) 21.8992 calculate D2E/DX2 analytically ! ! D139 D(52,42,58,60) -156.8764 calculate D2E/DX2 analytically ! ! D140 D(52,42,58,93) -34.5045 calculate D2E/DX2 analytically ! ! D141 D(51,43,44,45) 68.8688 calculate D2E/DX2 analytically ! ! D142 D(51,43,44,48) -50.3612 calculate D2E/DX2 analytically ! ! D143 D(51,43,44,54) -171.3952 calculate D2E/DX2 analytically ! ! D144 D(52,43,44,45) -51.9445 calculate D2E/DX2 analytically ! ! D145 D(52,43,44,48) -171.1746 calculate D2E/DX2 analytically ! ! D146 D(52,43,44,54) 67.7915 calculate D2E/DX2 analytically ! ! D147 D(53,43,44,45) -168.8674 calculate D2E/DX2 analytically ! ! D148 D(53,43,44,48) 71.9025 calculate D2E/DX2 analytically ! ! D149 D(53,43,44,54) -49.1314 calculate D2E/DX2 analytically ! ! D150 D(44,43,52,42) 20.7982 calculate D2E/DX2 analytically ! ! D151 D(51,43,52,42) -101.1702 calculate D2E/DX2 analytically ! ! D152 D(53,43,52,42) 140.0131 calculate D2E/DX2 analytically ! ! D153 D(44,43,53,69) -128.1311 calculate D2E/DX2 analytically ! ! D154 D(51,43,53,69) -6.3405 calculate D2E/DX2 analytically ! ! D155 D(52,43,53,69) 110.5838 calculate D2E/DX2 analytically ! ! D156 D(43,44,45,46) 16.9558 calculate D2E/DX2 analytically ! ! D157 D(43,44,45,49) 134.253 calculate D2E/DX2 analytically ! ! D158 D(43,44,45,56) -104.0526 calculate D2E/DX2 analytically ! ! D159 D(48,44,45,46) 135.1805 calculate D2E/DX2 analytically ! ! D160 D(48,44,45,49) -107.5223 calculate D2E/DX2 analytically ! ! D161 D(48,44,45,56) 14.1721 calculate D2E/DX2 analytically ! ! D162 D(54,44,45,46) -104.7027 calculate D2E/DX2 analytically ! ! D163 D(54,44,45,49) 12.5946 calculate D2E/DX2 analytically ! ! D164 D(54,44,45,56) 134.289 calculate D2E/DX2 analytically ! ! D165 D(43,44,54,55) 50.7714 calculate D2E/DX2 analytically ! ! D166 D(45,44,54,55) 173.9203 calculate D2E/DX2 analytically ! ! D167 D(48,44,54,55) -67.6457 calculate D2E/DX2 analytically ! ! D168 D(44,45,46,34) -75.2848 calculate D2E/DX2 analytically ! ! D169 D(44,45,46,42) 41.0747 calculate D2E/DX2 analytically ! ! D170 D(44,45,46,50) 162.6229 calculate D2E/DX2 analytically ! ! D171 D(49,45,46,34) 168.7523 calculate D2E/DX2 analytically ! ! D172 D(49,45,46,42) -74.8882 calculate D2E/DX2 analytically ! ! D173 D(49,45,46,50) 46.66 calculate D2E/DX2 analytically ! ! D174 D(56,45,46,34) 49.0852 calculate D2E/DX2 analytically ! ! D175 D(56,45,46,42) 165.4447 calculate D2E/DX2 analytically ! ! D176 D(56,45,46,50) -73.0071 calculate D2E/DX2 analytically ! ! D177 D(44,45,56,57) -77.6394 calculate D2E/DX2 analytically ! ! D178 D(46,45,56,57) 159.4966 calculate D2E/DX2 analytically ! ! D179 D(49,45,56,57) 41.4188 calculate D2E/DX2 analytically ! ! D180 D(43,53,69,65) -178.4698 calculate D2E/DX2 analytically ! ! D181 D(43,53,69,68) -60.836 calculate D2E/DX2 analytically ! ! D182 D(43,53,69,73) 63.4688 calculate D2E/DX2 analytically ! ! D183 D(42,58,59,61) 53.9211 calculate D2E/DX2 analytically ! ! D184 D(60,58,59,61) -127.2874 calculate D2E/DX2 analytically ! ! D185 D(93,58,59,61) 125.5349 calculate D2E/DX2 analytically ! ! D186 D(58,59,61,62) 73.1174 calculate D2E/DX2 analytically ! ! D187 D(58,59,61,63) -169.4643 calculate D2E/DX2 analytically ! ! D188 D(58,59,61,64) -49.7469 calculate D2E/DX2 analytically ! ! D189 D(70,65,69,53) -174.4992 calculate D2E/DX2 analytically ! ! D190 D(70,65,69,68) 63.2814 calculate D2E/DX2 analytically ! ! D191 D(70,65,69,73) -56.1548 calculate D2E/DX2 analytically ! ! D192 D(75,65,69,53) 64.7705 calculate D2E/DX2 analytically ! ! D193 D(75,65,69,68) -57.4489 calculate D2E/DX2 analytically ! ! D194 D(75,65,69,73) -176.8851 calculate D2E/DX2 analytically ! ! D195 D(82,65,69,53) -57.9085 calculate D2E/DX2 analytically ! ! D196 D(82,65,69,68) 179.8721 calculate D2E/DX2 analytically ! ! D197 D(82,65,69,73) 60.4359 calculate D2E/DX2 analytically ! ! D198 D(69,65,75,66) 56.3237 calculate D2E/DX2 analytically ! ! D199 D(70,65,75,66) -63.3598 calculate D2E/DX2 analytically ! ! D200 D(82,65,75,66) 179.918 calculate D2E/DX2 analytically ! ! D201 D(69,65,82,83) 155.0061 calculate D2E/DX2 analytically ! ! D202 D(69,65,82,84) -28.0655 calculate D2E/DX2 analytically ! ! D203 D(70,65,82,83) -87.6564 calculate D2E/DX2 analytically ! ! D204 D(70,65,82,84) 89.272 calculate D2E/DX2 analytically ! ! D205 D(75,65,82,83) 30.9529 calculate D2E/DX2 analytically ! ! D206 D(75,65,82,84) -152.1187 calculate D2E/DX2 analytically ! ! D207 D(74,66,67,68) 171.3203 calculate D2E/DX2 analytically ! ! D208 D(74,66,67,71) 53.5797 calculate D2E/DX2 analytically ! ! D209 D(74,66,67,78) -63.1519 calculate D2E/DX2 analytically ! ! D210 D(75,66,67,68) 55.3136 calculate D2E/DX2 analytically ! ! D211 D(75,66,67,71) -62.427 calculate D2E/DX2 analytically ! ! D212 D(75,66,67,78) -179.1586 calculate D2E/DX2 analytically ! ! D213 D(76,66,67,68) -68.2447 calculate D2E/DX2 analytically ! ! D214 D(76,66,67,71) 174.0147 calculate D2E/DX2 analytically ! ! D215 D(76,66,67,78) 57.2831 calculate D2E/DX2 analytically ! ! D216 D(67,66,75,65) -54.4088 calculate D2E/DX2 analytically ! ! D217 D(74,66,75,65) -174.4079 calculate D2E/DX2 analytically ! ! D218 D(76,66,75,65) 64.6615 calculate D2E/DX2 analytically ! ! D219 D(67,66,76,77) -170.1081 calculate D2E/DX2 analytically ! ! D220 D(74,66,76,77) -49.5847 calculate D2E/DX2 analytically ! ! D221 D(75,66,76,77) 67.6199 calculate D2E/DX2 analytically ! ! D222 D(66,67,68,69) -59.3378 calculate D2E/DX2 analytically ! ! D223 D(66,67,68,72) 56.7356 calculate D2E/DX2 analytically ! ! D224 D(66,67,68,80) 178.123 calculate D2E/DX2 analytically ! ! D225 D(71,67,68,69) 58.2041 calculate D2E/DX2 analytically ! ! D226 D(71,67,68,72) 174.2775 calculate D2E/DX2 analytically ! ! D227 D(71,67,68,80) -64.3351 calculate D2E/DX2 analytically ! ! D228 D(78,67,68,69) 175.3167 calculate D2E/DX2 analytically ! ! D229 D(78,67,68,72) -68.6099 calculate D2E/DX2 analytically ! ! D230 D(78,67,68,80) 52.7775 calculate D2E/DX2 analytically ! ! D231 D(66,67,78,79) -45.8187 calculate D2E/DX2 analytically ! ! D232 D(68,67,78,79) 77.8366 calculate D2E/DX2 analytically ! ! D233 D(71,67,78,79) -163.7133 calculate D2E/DX2 analytically ! ! D234 D(67,68,69,53) -57.2905 calculate D2E/DX2 analytically ! ! D235 D(67,68,69,65) 59.6996 calculate D2E/DX2 analytically ! ! D236 D(67,68,69,73) 178.6119 calculate D2E/DX2 analytically ! ! D237 D(72,68,69,53) -174.8153 calculate D2E/DX2 analytically ! ! D238 D(72,68,69,65) -57.8252 calculate D2E/DX2 analytically ! ! D239 D(72,68,69,73) 61.087 calculate D2E/DX2 analytically ! ! D240 D(80,68,69,53) 65.8731 calculate D2E/DX2 analytically ! ! D241 D(80,68,69,65) -177.1368 calculate D2E/DX2 analytically ! ! D242 D(80,68,69,73) -58.2246 calculate D2E/DX2 analytically ! ! D243 D(67,68,80,81) -86.8342 calculate D2E/DX2 analytically ! ! D244 D(69,68,80,81) 152.1213 calculate D2E/DX2 analytically ! ! D245 D(72,68,80,81) 34.3666 calculate D2E/DX2 analytically ! ! D246 D(65,82,83,85) 177.181 calculate D2E/DX2 analytically ! ! D247 D(84,82,83,85) 0.3503 calculate D2E/DX2 analytically ! ! D248 D(82,83,85,86) 61.1069 calculate D2E/DX2 analytically ! ! D249 D(82,83,85,87) -179.3843 calculate D2E/DX2 analytically ! ! D250 D(82,83,85,88) -59.6778 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:58:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361826 0.034731 2.119901 2 6 0 -4.448104 -0.470533 0.033537 3 6 0 -5.743844 0.033037 0.678000 4 6 0 -5.807981 -0.381846 2.152785 5 6 0 -4.490233 -0.135521 2.825793 6 1 0 -6.574971 -0.440834 0.132879 7 1 0 -6.583027 0.228840 2.635673 8 1 0 -4.468123 -0.105371 3.907280 9 1 0 -4.414869 -1.562435 0.035436 10 8 0 -3.282996 0.022306 0.757937 11 8 0 -4.401416 0.073111 -1.243050 12 8 0 -5.819199 1.442014 0.627991 13 1 0 -5.659349 1.697968 -0.296052 14 8 0 -6.084531 -1.777552 2.289534 15 1 0 -7.031442 -1.915048 2.121395 16 6 0 -2.036876 0.392733 2.720110 17 8 0 -1.657353 -0.081388 3.907450 18 8 0 -1.270536 1.151845 2.137856 19 6 0 -2.220106 -1.238188 4.566698 20 1 0 -2.906912 -0.910611 5.350300 21 1 0 -2.735277 -1.892101 3.862166 22 1 0 -1.372137 -1.753861 5.019120 23 6 0 -2.532678 0.163683 -2.798888 24 6 0 -1.318259 -1.298128 -1.223891 25 6 0 -2.214548 -2.479399 -1.718492 26 6 0 -3.545023 -2.054930 -2.395614 27 6 0 -3.833290 -0.549898 -2.407813 28 1 0 -2.200707 -0.225589 -3.770848 29 1 0 -2.472139 -3.035846 -0.804723 30 1 0 -3.397159 -2.301997 -3.456849 31 1 0 -4.567233 -0.356532 -3.193857 32 1 0 -1.536126 -1.156110 -0.164195 33 8 0 -1.513470 -0.017840 -1.828688 34 8 0 0.048113 -1.599264 -1.229385 35 8 0 -1.563475 -3.334761 -2.638759 36 1 0 -0.762329 -3.708639 -2.214753 37 8 0 -4.678469 -2.737001 -1.884744 38 1 0 -4.599836 -3.672957 -2.130333 39 6 0 -2.807572 1.647980 -3.032844 40 8 0 -2.082469 2.489823 -2.265201 41 8 0 -3.616551 2.011319 -3.852151 42 6 0 1.679627 -0.409705 -2.603610 43 6 0 2.614550 -1.059278 -0.457858 44 6 0 2.977616 -2.339097 -1.232002 45 6 0 1.837152 -2.812900 -2.186411 46 6 0 0.826011 -1.683258 -2.433067 47 1 0 2.531173 -0.671749 -3.252662 48 1 0 3.156816 -3.125035 -0.482763 49 1 0 2.320917 -3.055748 -3.141228 50 1 0 0.206583 -1.875042 -3.308660 51 1 0 1.830929 -1.268094 0.265628 52 8 0 2.155246 0.002609 -1.326286 53 8 0 3.763720 -0.555515 0.176170 54 8 0 4.128207 -2.123100 -2.033637 55 1 0 4.800762 -1.735840 -1.445878 56 8 0 1.113289 -3.935986 -1.687246 57 1 0 1.645048 -4.734736 -1.830474 58 6 0 0.954574 0.739901 -3.306887 59 8 0 1.245877 2.011675 -2.901268 60 8 0 0.138768 0.542983 -4.171722 61 6 0 2.632186 2.437437 -2.887613 62 1 0 2.967778 2.589267 -3.917524 63 1 0 2.643649 3.391922 -2.359976 64 1 0 3.267848 1.716135 -2.372272 65 6 0 5.063678 0.294404 1.971889 66 6 0 4.373372 2.554380 1.544656 67 6 0 2.962255 2.080104 1.172738 68 6 0 2.640302 0.795059 1.951005 69 6 0 3.688823 -0.269599 1.580641 70 1 0 5.074417 0.432069 3.064085 71 1 0 2.952446 1.848998 0.107070 72 1 0 2.747304 0.988490 3.026690 73 1 0 3.502649 -1.194503 2.138752 74 1 0 4.695602 3.378034 0.898071 75 8 0 5.330541 1.540289 1.327480 76 8 0 4.293843 2.971809 2.893851 77 1 0 5.119511 3.425654 3.128734 78 8 0 1.982627 3.096896 1.366871 79 1 0 2.153500 3.496638 2.238140 80 8 0 1.323779 0.326255 1.681314 81 1 0 0.679129 0.751715 2.277661 82 6 0 6.181225 -0.700126 1.643384 83 8 0 7.356115 -0.096695 1.458464 84 8 0 6.000456 -1.899154 1.620437 85 6 0 8.474121 -0.975324 1.206888 86 1 0 8.304670 -1.551998 0.294525 87 1 0 9.335764 -0.318656 1.093910 88 1 0 8.613918 -1.660867 2.045861 89 6 0 -2.313857 3.893200 -2.544038 90 1 0 -1.665616 4.440037 -1.858416 91 1 0 -2.053637 4.115486 -3.580374 92 1 0 -3.361045 4.145429 -2.367227 93 19 0 -0.175993 1.787867 -0.249072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804084 0.0376944 0.0345298 Leave Link 202 at Thu Oct 23 14:58:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9444.0656729361 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 14:58:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 780 781 785 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:58:53 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:58:53 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0722-190041/Gau-78421.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:58:56 2014, MaxMem= 1048576000 cpu: 21.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07347301013 DIIS: error= 1.60D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07347301013 IErMin= 1 ErrMin= 1.60D-08 ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=4.09D-07 OVMax= 7.77D-07 SCF Done: E(RB3LYP) = -3496.07347301 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470014218409D+03 PE=-2.706008257348D+04 EE= 1.064992920912D+04 Leave Link 502 at Thu Oct 23 14:59:37 2014, MaxMem= 1048576000 cpu: 326.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 883 NBasis= 883 NAE= 209 NBE= 209 NFC= 0 NFV= 0 NROrb= 883 NOA= 209 NOB= 209 NVA= 674 NVB= 674 Leave Link 801 at Thu Oct 23 14:59:37 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 93. Will process 94 centers per pass. Leave Link 1101 at Thu Oct 23 14:59:40 2014, MaxMem= 1048576000 cpu: 25.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Oct 23 14:59:41 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 93. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575152. G2DrvN: will do 94 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Oct 23 15:22:38 2014, MaxMem= 1048576000 cpu: 10996.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574183 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 282 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 282 vectors produced by pass 0 Test12= 1.41D-13 1.00D-09 XBig12= 2.75D+02 5.69D+00. AX will form 72 AO Fock derivatives at one time. 279 vectors produced by pass 1 Test12= 1.41D-13 1.00D-09 XBig12= 6.38D+01 1.49D+00. 279 vectors produced by pass 2 Test12= 1.41D-13 1.00D-09 XBig12= 5.48D-01 5.22D-02. 279 vectors produced by pass 3 Test12= 1.41D-13 1.00D-09 XBig12= 2.42D-03 2.86D-03. 279 vectors produced by pass 4 Test12= 1.41D-13 1.00D-09 XBig12= 3.97D-06 8.69D-05. 236 vectors produced by pass 5 Test12= 1.41D-13 1.00D-09 XBig12= 4.09D-09 2.75D-06. 13 vectors produced by pass 6 Test12= 1.41D-13 1.00D-09 XBig12= 3.55D-12 1.26D-07. 3 vectors produced by pass 7 Test12= 1.41D-13 1.00D-09 XBig12= 3.77D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1650 with 282 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Oct 23 17:50:23 2014, MaxMem= 1048576000 cpu: 70720.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.83265 -19.30607 -19.29558 -19.28540 -19.28246 Alpha occ. eigenvalues -- -19.27517 -19.26837 -19.26735 -19.26288 -19.26201 Alpha occ. eigenvalues -- -19.26197 -19.26151 -19.26081 -19.25938 -19.25650 Alpha occ. eigenvalues -- -19.25518 -19.25026 -19.24799 -19.24431 -19.23935 Alpha occ. eigenvalues -- -19.23736 -19.23402 -19.23148 -19.22927 -19.21964 Alpha occ. eigenvalues -- -13.26794 -10.60984 -10.60963 -10.60930 -10.44008 Alpha occ. eigenvalues -- -10.42102 -10.41091 -10.40078 -10.38852 -10.38775 Alpha occ. eigenvalues -- -10.38655 -10.37620 -10.36296 -10.35324 -10.35223 Alpha occ. eigenvalues -- -10.34942 -10.34823 -10.34565 -10.34538 -10.34471 Alpha occ. eigenvalues -- -10.34403 -10.34261 -10.34011 -10.33789 -10.33677 Alpha occ. eigenvalues -- -10.33605 -10.33510 -10.33255 -10.33020 -10.32727 Alpha occ. eigenvalues -- -10.31302 -10.29476 -1.43614 -1.21638 -1.20169 Alpha occ. eigenvalues -- -1.19661 -1.18991 -1.18786 -1.17990 -1.17380 Alpha occ. eigenvalues -- -1.16748 -1.14108 -1.13634 -1.13399 -1.12793 Alpha occ. eigenvalues -- -1.12400 -1.12187 -1.11910 -1.11732 -1.11508 Alpha occ. eigenvalues -- -1.11052 -1.10930 -1.10780 -1.10483 -1.10224 Alpha occ. eigenvalues -- -1.10216 -1.09697 -0.91016 -0.90175 -0.89670 Alpha occ. eigenvalues -- -0.89369 -0.86942 -0.85986 -0.85855 -0.85189 Alpha occ. eigenvalues -- -0.83787 -0.82005 -0.81657 -0.80807 -0.80435 Alpha occ. eigenvalues -- -0.80288 -0.80125 -0.78398 -0.77199 -0.76357 Alpha occ. eigenvalues -- -0.75828 -0.75422 -0.74911 -0.73757 -0.72424 Alpha occ. eigenvalues -- -0.69433 -0.69027 -0.68049 -0.67940 -0.66655 Alpha occ. eigenvalues -- -0.66275 -0.66004 -0.65329 -0.64891 -0.64603 Alpha occ. eigenvalues -- -0.64394 -0.63916 -0.63322 -0.62948 -0.62739 Alpha occ. eigenvalues -- -0.61552 -0.61256 -0.60902 -0.60471 -0.60292 Alpha occ. eigenvalues -- -0.60055 -0.59581 -0.59367 -0.59116 -0.58898 Alpha occ. eigenvalues -- -0.58550 -0.58262 -0.57920 -0.57499 -0.57421 Alpha occ. eigenvalues -- -0.57177 -0.57012 -0.56583 -0.56368 -0.56115 Alpha occ. eigenvalues -- -0.55818 -0.55644 -0.55264 -0.55259 -0.54839 Alpha occ. eigenvalues -- -0.54158 -0.54045 -0.53354 -0.53187 -0.52963 Alpha occ. eigenvalues -- -0.52668 -0.51864 -0.51567 -0.51480 -0.51261 Alpha occ. eigenvalues -- -0.51132 -0.50693 -0.50205 -0.49836 -0.49460 Alpha occ. eigenvalues -- -0.49443 -0.48940 -0.48331 -0.47802 -0.47414 Alpha occ. eigenvalues -- -0.47042 -0.46372 -0.46218 -0.46147 -0.46107 Alpha occ. eigenvalues -- -0.45785 -0.45662 -0.45544 -0.44903 -0.44614 Alpha occ. eigenvalues -- -0.44192 -0.43824 -0.43475 -0.43279 -0.42957 Alpha occ. eigenvalues -- -0.42775 -0.42263 -0.41964 -0.41361 -0.41010 Alpha occ. eigenvalues -- -0.40837 -0.40615 -0.40533 -0.40422 -0.39945 Alpha occ. eigenvalues -- -0.39756 -0.39714 -0.39074 -0.38874 -0.38147 Alpha occ. eigenvalues -- -0.37996 -0.37605 -0.37468 -0.37328 -0.37219 Alpha occ. eigenvalues -- -0.36879 -0.36470 -0.36370 -0.35686 -0.35629 Alpha occ. eigenvalues -- -0.35546 -0.34477 -0.34185 -0.33498 Alpha virt. eigenvalues -- -0.14488 -0.11028 -0.09198 -0.08333 -0.07958 Alpha virt. eigenvalues -- -0.07532 -0.06799 -0.06060 -0.04887 -0.03571 Alpha virt. eigenvalues -- -0.03000 -0.02335 -0.01607 -0.01200 -0.01018 Alpha virt. eigenvalues -- -0.00709 -0.00149 0.00034 0.00592 0.00969 Alpha virt. eigenvalues -- 0.01050 0.01631 0.01695 0.01851 0.02342 Alpha virt. eigenvalues -- 0.02551 0.02788 0.03245 0.03775 0.03806 Alpha virt. eigenvalues -- 0.04105 0.04321 0.04597 0.04952 0.05042 Alpha virt. eigenvalues -- 0.05476 0.05631 0.05752 0.06179 0.06434 Alpha virt. eigenvalues -- 0.06525 0.06690 0.07090 0.07199 0.07546 Alpha virt. eigenvalues -- 0.07686 0.07824 0.07936 0.08147 0.08481 Alpha virt. eigenvalues -- 0.08859 0.09172 0.09406 0.09701 0.09850 Alpha virt. eigenvalues -- 0.09961 0.10166 0.10249 0.10489 0.10799 Alpha virt. eigenvalues -- 0.10912 0.11037 0.11291 0.11765 0.11862 Alpha virt. eigenvalues -- 0.11994 0.12342 0.12615 0.13150 0.13204 Alpha virt. eigenvalues -- 0.13364 0.13643 0.13830 0.14291 0.14664 Alpha virt. eigenvalues -- 0.15004 0.15505 0.15837 0.16412 0.16670 Alpha virt. eigenvalues -- 0.16889 0.17237 0.17648 0.17851 0.18373 Alpha virt. eigenvalues -- 0.18944 0.19157 0.19856 0.19966 0.20505 Alpha virt. eigenvalues -- 0.21205 0.21947 0.22085 0.22412 0.23120 Alpha virt. eigenvalues -- 0.23458 0.23999 0.24630 0.24883 0.25315 Alpha virt. eigenvalues -- 0.25885 0.26188 0.27047 0.27811 0.28015 Alpha virt. eigenvalues -- 0.28385 0.28795 0.29204 0.30790 0.31863 Alpha virt. eigenvalues -- 0.33090 0.33481 0.34211 0.39056 0.39445 Alpha virt. eigenvalues -- 0.40502 0.41047 0.42179 0.42332 0.42833 Alpha virt. eigenvalues -- 0.43174 0.43565 0.43886 0.44100 0.44792 Alpha virt. eigenvalues -- 0.44929 0.45339 0.45609 0.45879 0.46537 Alpha virt. eigenvalues -- 0.46611 0.47013 0.47167 0.47759 0.47863 Alpha virt. eigenvalues -- 0.48282 0.48619 0.48679 0.49171 0.49311 Alpha virt. eigenvalues -- 0.49832 0.50078 0.50381 0.50458 0.50534 Alpha virt. eigenvalues -- 0.50861 0.51535 0.51638 0.51726 0.52229 Alpha virt. eigenvalues -- 0.52351 0.52936 0.53476 0.53889 0.54040 Alpha virt. eigenvalues -- 0.54268 0.54987 0.55287 0.55550 0.55809 Alpha virt. eigenvalues -- 0.56424 0.56862 0.57994 0.58057 0.58517 Alpha virt. eigenvalues -- 0.58721 0.59251 0.59731 0.60016 0.60555 Alpha virt. eigenvalues -- 0.61669 0.61766 0.62080 0.62834 0.63189 Alpha virt. eigenvalues -- 0.63571 0.64015 0.64210 0.64710 0.65477 Alpha virt. eigenvalues -- 0.65696 0.66185 0.66362 0.66672 0.67088 Alpha virt. eigenvalues -- 0.67544 0.67757 0.68307 0.68898 0.69960 Alpha virt. eigenvalues -- 0.70292 0.70527 0.71047 0.71607 0.71882 Alpha virt. eigenvalues -- 0.72236 0.72739 0.73248 0.73802 0.74024 Alpha virt. eigenvalues -- 0.74415 0.75006 0.75182 0.75634 0.75701 Alpha virt. eigenvalues -- 0.76034 0.76658 0.76819 0.77020 0.77083 Alpha virt. eigenvalues -- 0.77427 0.77591 0.77927 0.78226 0.78376 Alpha virt. eigenvalues -- 0.78599 0.79115 0.79438 0.79720 0.79896 Alpha virt. eigenvalues -- 0.80218 0.80604 0.80656 0.81123 0.81344 Alpha virt. eigenvalues -- 0.81787 0.81896 0.82562 0.83195 0.83774 Alpha virt. eigenvalues -- 0.84327 0.84438 0.84666 0.84860 0.85307 Alpha virt. eigenvalues -- 0.85419 0.85805 0.86091 0.87069 0.87086 Alpha virt. eigenvalues -- 0.87450 0.87953 0.87990 0.88116 0.88495 Alpha virt. eigenvalues -- 0.89097 0.89374 0.89536 0.90342 0.91078 Alpha virt. eigenvalues -- 0.91357 0.91920 0.92030 0.92600 0.92930 Alpha virt. eigenvalues -- 0.93230 0.93943 0.94163 0.94608 0.94793 Alpha virt. eigenvalues -- 0.95828 0.96101 0.96352 0.96897 0.97524 Alpha virt. eigenvalues -- 0.97927 0.98291 0.98462 0.99308 0.99333 Alpha virt. eigenvalues -- 0.99759 1.00248 1.00472 1.00873 1.01233 Alpha virt. eigenvalues -- 1.02001 1.02406 1.03086 1.03275 1.03677 Alpha virt. eigenvalues -- 1.04172 1.04714 1.04802 1.05934 1.06178 Alpha virt. eigenvalues -- 1.06411 1.06834 1.07954 1.08321 1.08657 Alpha virt. eigenvalues -- 1.09265 1.09865 1.10860 1.11363 1.11475 Alpha virt. eigenvalues -- 1.13378 1.13400 1.14174 1.14574 1.14877 Alpha virt. eigenvalues -- 1.15176 1.16471 1.16871 1.17170 1.17622 Alpha virt. eigenvalues -- 1.17931 1.18996 1.19830 1.20641 1.21086 Alpha virt. eigenvalues -- 1.21492 1.22411 1.22544 1.23072 1.24390 Alpha virt. eigenvalues -- 1.24828 1.25457 1.25916 1.26716 1.27538 Alpha virt. eigenvalues -- 1.28348 1.28728 1.29362 1.29571 1.30481 Alpha virt. eigenvalues -- 1.31281 1.31476 1.31874 1.32096 1.32542 Alpha virt. eigenvalues -- 1.33050 1.33245 1.34104 1.34170 1.35106 Alpha virt. eigenvalues -- 1.35953 1.37096 1.37337 1.37757 1.37992 Alpha virt. eigenvalues -- 1.39355 1.39667 1.40129 1.41305 1.41347 Alpha virt. eigenvalues -- 1.41957 1.42385 1.43450 1.43989 1.44189 Alpha virt. eigenvalues -- 1.44400 1.45242 1.45768 1.46214 1.46635 Alpha virt. eigenvalues -- 1.47182 1.48144 1.48692 1.49771 1.49806 Alpha virt. eigenvalues -- 1.50380 1.50546 1.51265 1.51788 1.52451 Alpha virt. eigenvalues -- 1.52929 1.53079 1.53717 1.54592 1.55162 Alpha virt. eigenvalues -- 1.55424 1.56184 1.56630 1.56706 1.57284 Alpha virt. eigenvalues -- 1.57759 1.58888 1.59009 1.60238 1.60359 Alpha virt. eigenvalues -- 1.60565 1.61156 1.62002 1.62289 1.62526 Alpha virt. eigenvalues -- 1.62628 1.63115 1.63728 1.64292 1.64564 Alpha virt. eigenvalues -- 1.64915 1.65814 1.66437 1.66495 1.66995 Alpha virt. eigenvalues -- 1.67660 1.67810 1.68477 1.68952 1.69826 Alpha virt. eigenvalues -- 1.70139 1.70305 1.71017 1.71068 1.71543 Alpha virt. eigenvalues -- 1.71838 1.72266 1.72622 1.73050 1.73784 Alpha virt. eigenvalues -- 1.74125 1.74457 1.75104 1.75505 1.76074 Alpha virt. eigenvalues -- 1.76442 1.76829 1.77717 1.77801 1.78550 Alpha virt. eigenvalues -- 1.79072 1.79175 1.79694 1.80481 1.80551 Alpha virt. eigenvalues -- 1.80961 1.81115 1.82206 1.82628 1.82843 Alpha virt. eigenvalues -- 1.83231 1.83617 1.83997 1.84064 1.84460 Alpha virt. eigenvalues -- 1.85432 1.85916 1.86020 1.86645 1.86908 Alpha virt. eigenvalues -- 1.87686 1.88374 1.88908 1.88911 1.89221 Alpha virt. eigenvalues -- 1.89484 1.90423 1.90897 1.91281 1.91860 Alpha virt. eigenvalues -- 1.92089 1.92334 1.92429 1.92987 1.93321 Alpha virt. eigenvalues -- 1.94008 1.94208 1.94755 1.95811 1.96310 Alpha virt. eigenvalues -- 1.96766 1.96951 1.98098 1.98511 1.98954 Alpha virt. eigenvalues -- 1.99489 1.99707 2.00307 2.00870 2.01422 Alpha virt. eigenvalues -- 2.01823 2.02345 2.02465 2.03042 2.03320 Alpha virt. eigenvalues -- 2.03600 2.04075 2.04938 2.05438 2.05557 Alpha virt. eigenvalues -- 2.05839 2.06256 2.06577 2.06960 2.07957 Alpha virt. eigenvalues -- 2.08565 2.09117 2.09280 2.10268 2.10502 Alpha virt. eigenvalues -- 2.11284 2.12070 2.12759 2.14067 2.14569 Alpha virt. eigenvalues -- 2.15456 2.16268 2.16356 2.16540 2.16939 Alpha virt. eigenvalues -- 2.17164 2.17545 2.18315 2.18717 2.20303 Alpha virt. eigenvalues -- 2.20403 2.20958 2.21588 2.22200 2.22609 Alpha virt. eigenvalues -- 2.23076 2.23714 2.23815 2.24322 2.24517 Alpha virt. eigenvalues -- 2.25232 2.25646 2.25796 2.26977 2.27487 Alpha virt. eigenvalues -- 2.28068 2.28409 2.29708 2.30652 2.31440 Alpha virt. eigenvalues -- 2.32408 2.34598 2.35054 2.35805 2.36162 Alpha virt. eigenvalues -- 2.36414 2.37140 2.37412 2.37891 2.38157 Alpha virt. eigenvalues -- 2.38669 2.39017 2.40606 2.41895 2.42113 Alpha virt. eigenvalues -- 2.42458 2.42849 2.43489 2.43852 2.44720 Alpha virt. eigenvalues -- 2.45084 2.45487 2.46090 2.46275 2.46860 Alpha virt. eigenvalues -- 2.47633 2.48995 2.49761 2.50774 2.51403 Alpha virt. eigenvalues -- 2.52514 2.53059 2.53701 2.53790 2.54811 Alpha virt. eigenvalues -- 2.55622 2.55897 2.56701 2.57693 2.58333 Alpha virt. eigenvalues -- 2.58743 2.60609 2.61753 2.62162 2.62894 Alpha virt. eigenvalues -- 2.62929 2.63155 2.63907 2.64743 2.65620 Alpha virt. eigenvalues -- 2.66022 2.66529 2.67116 2.69318 2.70837 Alpha virt. eigenvalues -- 2.71076 2.71781 2.72972 2.74487 2.75792 Alpha virt. eigenvalues -- 2.77035 2.77338 2.78385 2.79960 2.81332 Alpha virt. eigenvalues -- 2.82465 2.83194 2.84018 2.84617 2.85691 Alpha virt. eigenvalues -- 2.85810 2.86655 2.87986 2.88141 2.88961 Alpha virt. eigenvalues -- 2.89506 2.90090 2.91408 2.92201 2.92701 Alpha virt. eigenvalues -- 2.94100 2.95151 2.96119 2.96892 2.97364 Alpha virt. eigenvalues -- 2.98520 3.00014 3.01657 3.02185 3.03507 Alpha virt. eigenvalues -- 3.03724 3.07957 3.09653 3.10857 3.10983 Alpha virt. eigenvalues -- 3.12065 3.16473 3.61345 3.70171 3.74577 Alpha virt. eigenvalues -- 3.76192 3.76846 3.81166 3.82503 3.83740 Alpha virt. eigenvalues -- 3.86706 3.87990 3.90341 3.91974 3.94403 Alpha virt. eigenvalues -- 3.96220 3.98164 4.00075 4.01425 4.05723 Alpha virt. eigenvalues -- 4.08520 4.11191 4.13412 4.16751 4.17263 Alpha virt. eigenvalues -- 4.17864 4.19109 4.21312 4.21488 4.22633 Alpha virt. eigenvalues -- 4.24117 4.24745 4.26099 4.27808 4.29684 Alpha virt. eigenvalues -- 4.30940 4.33676 4.35696 4.41393 4.42194 Alpha virt. eigenvalues -- 4.43089 4.49396 4.49577 4.53926 4.54701 Alpha virt. eigenvalues -- 4.55031 4.56786 4.59163 4.62802 4.63364 Alpha virt. eigenvalues -- 4.65845 4.71207 4.81845 4.85906 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.326342 2 C 0.363909 3 C 0.065341 4 C 0.064852 5 C -0.155706 6 H 0.149091 7 H 0.172184 8 H 0.169660 9 H 0.189983 10 O -0.535273 11 O -0.536157 12 O -0.626447 13 H 0.421430 14 O -0.620479 15 H 0.406956 16 C 0.595330 17 O -0.433020 18 O -0.507561 19 C -0.247023 20 H 0.191999 21 H 0.193191 22 H 0.198542 23 C 0.060960 24 C 0.353769 25 C 0.070012 26 C 0.075205 27 C 0.099074 28 H 0.207990 29 H 0.151014 30 H 0.183745 31 H 0.200221 32 H 0.159710 33 O -0.559597 34 O -0.499961 35 O -0.661401 36 H 0.442495 37 O -0.626135 38 H 0.418155 39 C 0.656302 40 O -0.475975 41 O -0.461747 42 C 0.035082 43 C 0.368128 44 C 0.058791 45 C 0.125058 46 C 0.031719 47 H 0.205857 48 H 0.158734 49 H 0.180927 50 H 0.204574 51 H 0.206205 52 O -0.545958 53 O -0.526980 54 O -0.638287 55 H 0.422570 56 O -0.641214 57 H 0.420904 58 C 0.632320 59 O -0.478430 60 O -0.428245 61 C -0.262448 62 H 0.193466 63 H 0.189540 64 H 0.207065 65 C 0.017614 66 C 0.300614 67 C 0.082861 68 C 0.084466 69 C 0.108266 70 H 0.182916 71 H 0.189065 72 H 0.162902 73 H 0.178176 74 H 0.162758 75 O -0.476580 76 O -0.630265 77 H 0.422451 78 O -0.649429 79 H 0.425868 80 O -0.671826 81 H 0.445070 82 C 0.638561 83 O -0.433397 84 O -0.483182 85 C -0.227919 86 H 0.177060 87 H 0.183731 88 H 0.183813 89 C -0.237860 90 H 0.168508 91 H 0.207632 92 H 0.198819 93 K 0.528944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326342 2 C 0.553892 3 C 0.214432 4 C 0.237036 5 C 0.013954 10 O -0.535273 11 O -0.536157 12 O -0.205017 14 O -0.213523 16 C 0.595330 17 O -0.433020 18 O -0.507561 19 C 0.336710 23 C 0.268950 24 C 0.513480 25 C 0.221026 26 C 0.258950 27 C 0.299295 33 O -0.559597 34 O -0.499961 35 O -0.218906 37 O -0.207979 39 C 0.656302 40 O -0.475975 41 O -0.461747 42 C 0.240938 43 C 0.574334 44 C 0.217525 45 C 0.305985 46 C 0.236293 52 O -0.545958 53 O -0.526980 54 O -0.215717 56 O -0.220310 58 C 0.632320 59 O -0.478430 60 O -0.428245 61 C 0.327623 65 C 0.200530 66 C 0.463372 67 C 0.271926 68 C 0.247368 69 C 0.286442 75 O -0.476580 76 O -0.207814 78 O -0.223560 80 O -0.226756 82 C 0.638561 83 O -0.433397 84 O -0.483182 85 C 0.316686 89 C 0.337099 93 K 0.528944 APT charges: 1 1 C 0.325951 2 C 0.818257 3 C 0.344389 4 C 0.532058 5 C -0.166905 6 H -0.058253 7 H -0.058409 8 H 0.043694 9 H 0.007302 10 O -0.818746 11 O -0.819191 12 O -0.573786 13 H 0.287978 14 O -0.583550 15 H 0.247075 16 C 1.391427 17 O -0.821108 18 O -1.016831 19 C 0.443051 20 H -0.000472 21 H 0.012509 22 H 0.010451 23 C 0.333341 24 C 0.929222 25 C 0.318603 26 C 0.426168 27 C 0.507213 28 H 0.003502 29 H -0.061545 30 H -0.022301 31 H -0.016095 32 H -0.039510 33 O -0.818522 34 O -0.854181 35 O -0.668738 36 H 0.387505 37 O -0.613262 38 H 0.264851 39 C 1.039329 40 O -0.828019 41 O -0.666619 42 C 0.280247 43 C 0.893529 44 C 0.312469 45 C 0.450683 46 C 0.416432 47 H 0.002668 48 H -0.050582 49 H -0.042855 50 H 0.028288 51 H 0.005318 52 O -0.795716 53 O -0.858608 54 O -0.594707 55 H 0.296795 56 O -0.619912 57 H 0.255859 58 C 1.070944 59 O -0.847991 60 O -0.705787 61 C 0.484224 62 H -0.025807 63 H 0.010463 64 H 0.021976 65 C 0.374567 66 C 0.900717 67 C 0.326209 68 C 0.428967 69 C 0.446879 70 H -0.030204 71 H 0.007976 72 H -0.036220 73 H -0.027489 74 H -0.072999 75 O -0.763586 76 O -0.672555 77 H 0.280323 78 O -0.643003 79 H 0.297588 80 O -0.771337 81 H 0.404046 82 C 1.115406 83 O -0.865026 84 O -0.700689 85 C 0.506583 86 H -0.017857 87 H 0.004670 88 H -0.013397 89 C 0.473974 90 H -0.003812 91 H 0.005350 92 H -0.002062 93 K 0.891219 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.325951 2 C 0.825559 3 C 0.286136 4 C 0.473649 5 C -0.123211 10 O -0.818746 11 O -0.819191 12 O -0.285808 14 O -0.336475 16 C 1.391427 17 O -0.821108 18 O -1.016831 19 C 0.465539 23 C 0.336842 24 C 0.889711 25 C 0.257058 26 C 0.403867 27 C 0.491118 33 O -0.818522 34 O -0.854181 35 O -0.281233 37 O -0.348411 39 C 1.039329 40 O -0.828019 41 O -0.666619 42 C 0.282916 43 C 0.898847 44 C 0.261887 45 C 0.407828 46 C 0.444720 52 O -0.795716 53 O -0.858608 54 O -0.297913 56 O -0.364053 58 C 1.070944 59 O -0.847991 60 O -0.705787 61 C 0.490856 65 C 0.344363 66 C 0.827718 67 C 0.334185 68 C 0.392747 69 C 0.419390 75 O -0.763586 76 O -0.392233 78 O -0.345415 80 O -0.367291 82 C 1.115406 83 O -0.865026 84 O -0.700689 85 C 0.479998 89 C 0.473450 93 K 0.891219 Electronic spatial extent (au): = 33458.8454 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1969 Y= 0.1498 Z= 4.2257 Tot= 4.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.8867 YY= -256.7668 ZZ= -271.6832 XY= 25.8852 XZ= -6.0874 YZ= 6.2530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.5589 YY= -13.3213 ZZ= -28.2376 XY= 25.8852 XZ= -6.0874 YZ= 6.2530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.7664 YYY= 30.4150 ZZZ= 381.1394 XYY= 20.6689 XXY= -42.7443 XXZ= 228.1644 XZZ= 2.8354 YZZ= -20.0800 YYZ= 12.0338 XYZ= 39.3309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19180.4079 YYYY= -5126.9491 ZZZZ= -8983.3090 XXXY= 394.9639 XXXZ= -728.9862 YYYX= -97.3602 YYYZ= -63.4808 ZZZX= -1278.3516 ZZZY= -237.7968 XXYY= -4784.2140 XXZZ= -5168.5361 YYZZ= -2343.2895 XXYZ= 93.8007 YYXZ= -141.4387 ZZXY= 242.9337 N-N= 9.444065672936D+03 E-N=-2.706008258903D+04 KE= 3.470014218409D+03 Exact polarizability: 425.969 10.796 340.746 8.860 -0.374 344.774 Approx polarizability: 545.502 25.357 500.239 1.852 -5.160 510.601 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 17:50:26 2014, MaxMem= 1048576000 cpu: 12.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 17:50:27 2014, MaxMem= 1048576000 cpu: 8.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 17:50:28 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 23 18:11:09 2014, MaxMem= 1048576000 cpu: 9910.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.64328621D-01 5.89446930D-02 1.66251446D+00 Polarizability= 4.25968513D+02 1.07957248D+01 3.40746329D+02 8.86039002D+00-3.74291301D-01 3.44774342D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.5056 -1.2535 -0.0011 0.0012 0.0021 4.5004 Low frequencies --- 17.9655 18.7876 22.2181 Diagonal vibrational polarizability: 543.6118808 233.4932743 418.3606487 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.9078 18.7695 22.1493 Red. masses -- 6.2166 6.9220 6.3500 Frc consts -- 0.0012 0.0014 0.0018 IR Inten -- 1.5082 2.2660 1.2601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 0.01 -0.01 -0.01 0.04 0.03 0.05 2 6 -0.02 0.04 0.00 0.01 -0.02 0.00 0.04 0.00 0.05 3 6 0.00 0.11 -0.03 0.00 -0.05 0.00 0.04 0.02 0.04 4 6 -0.05 0.11 -0.03 0.02 -0.06 0.00 0.03 0.04 0.04 5 6 -0.05 0.03 0.00 0.01 -0.04 0.00 0.03 0.04 0.05 6 1 -0.02 0.15 -0.04 0.01 -0.06 0.01 0.04 0.02 0.04 7 1 -0.02 0.16 -0.04 0.01 -0.08 0.01 0.04 0.05 0.03 8 1 -0.07 0.03 0.00 0.02 -0.04 0.00 0.03 0.06 0.05 9 1 -0.07 0.03 0.00 0.03 -0.02 -0.01 0.04 0.01 0.06 10 8 0.00 -0.02 0.02 0.00 0.00 -0.01 0.04 0.01 0.05 11 8 0.04 0.03 0.00 -0.01 -0.01 0.00 0.05 -0.01 0.04 12 8 0.08 0.11 -0.03 -0.03 -0.05 0.01 0.05 0.02 0.02 13 1 0.11 0.10 -0.03 -0.04 -0.04 0.01 0.06 0.01 0.02 14 8 -0.14 0.13 -0.03 0.05 -0.07 0.00 0.02 0.05 0.06 15 1 -0.14 0.19 -0.05 0.05 -0.09 0.00 0.02 0.05 0.06 16 6 -0.02 -0.09 0.04 0.01 0.01 -0.01 0.03 0.04 0.05 17 8 -0.06 -0.12 0.04 0.02 0.01 -0.02 0.03 0.05 0.05 18 8 0.01 -0.11 0.07 -0.01 0.02 -0.01 0.03 0.04 0.04 19 6 -0.12 -0.10 0.02 0.04 0.00 -0.02 0.03 0.06 0.06 20 1 -0.12 -0.09 0.01 0.04 -0.01 -0.01 0.03 0.07 0.06 21 1 -0.14 -0.07 0.00 0.05 -0.01 -0.01 0.03 0.05 0.07 22 1 -0.15 -0.15 0.02 0.05 0.01 -0.02 0.03 0.06 0.07 23 6 0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.07 -0.02 24 6 0.01 -0.01 0.02 0.01 0.02 0.00 0.01 -0.03 -0.03 25 6 0.01 -0.01 0.02 0.02 0.01 0.00 0.03 -0.04 -0.03 26 6 0.00 0.00 0.03 0.02 0.00 -0.01 -0.02 -0.05 0.06 27 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.05 0.03 28 1 0.04 -0.05 0.01 0.00 0.02 0.00 -0.03 -0.12 -0.01 29 1 0.01 -0.01 0.02 0.02 0.01 0.00 0.10 -0.09 -0.04 30 1 0.00 -0.02 0.03 0.03 0.01 -0.01 -0.09 -0.08 0.05 31 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.06 0.06 32 1 0.02 -0.01 0.02 0.00 0.02 0.00 0.02 -0.04 -0.02 33 8 0.02 -0.02 0.02 0.00 0.02 0.00 -0.01 -0.03 -0.02 34 8 0.01 -0.02 0.02 0.01 0.03 0.01 0.02 -0.01 -0.04 35 8 0.00 -0.01 0.02 0.02 0.01 0.00 0.02 0.03 -0.10 36 1 0.00 -0.01 0.01 0.02 0.01 0.01 0.04 0.02 -0.14 37 8 0.00 0.01 0.04 0.02 -0.01 -0.02 0.01 -0.03 0.15 38 1 -0.01 0.01 0.05 0.03 -0.01 -0.02 -0.03 -0.03 0.15 39 6 0.06 -0.02 -0.03 -0.02 0.01 0.01 0.00 -0.08 -0.09 40 8 0.05 -0.02 -0.03 -0.03 0.02 0.02 0.00 -0.05 -0.12 41 8 0.08 -0.03 -0.06 -0.02 0.00 0.01 0.00 -0.11 -0.11 42 6 0.00 0.00 0.02 0.02 0.01 0.01 -0.01 0.06 -0.02 43 6 0.02 -0.02 0.01 0.02 -0.01 0.01 0.00 0.01 -0.04 44 6 0.02 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.04 -0.08 45 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.03 0.05 -0.10 46 6 0.01 -0.01 0.01 0.01 0.02 0.01 0.01 0.05 -0.05 47 1 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 0.09 -0.03 48 1 0.04 -0.02 -0.03 0.04 -0.01 -0.02 0.03 0.02 -0.11 49 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.03 0.10 -0.11 50 1 0.00 0.00 0.01 0.01 0.03 0.01 0.00 0.07 -0.05 51 1 0.03 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.02 -0.05 52 8 0.01 -0.01 0.02 0.04 0.00 0.01 -0.01 0.03 -0.01 53 8 0.02 -0.02 0.00 0.02 -0.04 0.03 -0.01 0.00 -0.02 54 8 0.01 0.01 -0.03 0.00 0.02 -0.03 0.02 0.08 -0.07 55 1 0.01 0.03 -0.04 -0.01 0.07 -0.06 0.01 0.08 -0.06 56 8 0.02 -0.01 -0.01 0.00 0.02 0.02 0.05 0.02 -0.15 57 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 0.06 0.04 -0.17 58 6 0.00 0.01 0.03 0.02 0.02 0.03 -0.02 0.07 0.01 59 8 -0.01 0.00 0.06 0.02 0.02 0.05 -0.04 0.07 0.05 60 8 0.01 0.01 0.02 0.02 0.03 0.02 -0.02 0.09 0.01 61 6 -0.01 0.01 0.05 0.01 0.03 0.03 -0.04 0.08 0.06 62 1 -0.02 0.03 0.05 -0.01 0.07 0.03 -0.05 0.13 0.06 63 1 -0.01 0.00 0.07 0.02 0.01 0.07 -0.05 0.06 0.10 64 1 0.00 0.01 0.04 0.03 0.01 -0.01 -0.03 0.07 0.03 65 6 0.02 0.03 -0.02 -0.02 0.01 0.04 -0.04 -0.04 0.03 66 6 -0.05 0.01 -0.01 0.02 0.00 -0.05 -0.02 -0.03 0.04 67 6 -0.04 -0.03 0.01 0.02 0.01 -0.06 -0.01 -0.02 0.01 68 6 0.00 -0.04 0.01 -0.01 0.04 -0.04 -0.03 -0.03 -0.02 69 6 0.03 -0.01 0.00 -0.02 0.02 0.02 -0.03 -0.03 -0.01 70 1 0.03 0.03 -0.02 -0.05 0.04 0.03 -0.07 -0.05 0.03 71 1 -0.05 -0.03 0.01 0.03 -0.01 -0.05 0.00 0.00 0.00 72 1 0.01 -0.03 0.01 -0.03 0.07 -0.04 -0.05 -0.04 -0.01 73 1 0.06 -0.01 0.01 -0.04 0.04 0.05 -0.05 -0.04 -0.03 74 1 -0.08 0.02 -0.02 0.05 -0.02 -0.06 0.00 -0.03 0.06 75 8 -0.03 0.04 -0.03 0.01 -0.02 0.01 -0.02 -0.04 0.05 76 8 -0.05 0.01 -0.01 0.00 0.05 -0.06 -0.04 -0.05 0.05 77 1 -0.06 0.03 -0.02 0.00 0.04 -0.06 -0.04 -0.06 0.07 78 8 -0.07 -0.05 0.02 0.03 0.04 -0.10 -0.01 -0.01 0.00 79 1 -0.06 -0.05 0.02 0.03 0.06 -0.11 -0.03 -0.03 0.02 80 8 0.01 -0.07 0.02 -0.01 0.05 -0.05 -0.03 -0.01 -0.04 81 1 0.01 -0.10 0.04 -0.01 0.02 -0.03 -0.03 -0.01 -0.04 82 6 0.04 0.06 -0.04 -0.05 -0.04 0.11 -0.04 -0.05 0.05 83 8 0.00 0.09 -0.19 -0.08 -0.09 -0.22 -0.03 -0.06 0.08 84 8 0.08 0.05 0.08 -0.05 -0.05 0.44 -0.05 -0.05 0.04 85 6 0.01 0.11 -0.22 -0.11 -0.15 -0.16 -0.03 -0.06 0.10 86 1 -0.05 0.03 -0.16 -0.24 -0.38 0.01 -0.01 -0.07 0.10 87 1 -0.03 0.13 -0.34 -0.13 -0.18 -0.44 -0.02 -0.07 0.12 88 1 0.10 0.18 -0.17 0.00 0.06 -0.01 -0.06 -0.06 0.11 89 6 0.10 -0.02 -0.08 -0.06 0.02 0.03 0.04 -0.06 -0.21 90 1 0.09 -0.02 -0.07 -0.06 0.02 0.03 0.04 -0.04 -0.23 91 1 0.14 -0.06 -0.07 -0.06 0.03 0.03 0.06 -0.13 -0.22 92 1 0.10 0.01 -0.12 -0.06 0.00 0.03 0.04 -0.03 -0.24 93 19 -0.03 -0.03 0.06 -0.01 0.04 -0.01 -0.06 0.01 -0.01 4 5 6 A A A Frequencies -- 27.5783 27.9848 33.1455 Red. masses -- 5.4536 6.0107 5.4497 Frc consts -- 0.0024 0.0028 0.0035 IR Inten -- 0.1972 0.5036 1.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.04 -0.01 -0.03 0.00 0.03 0.02 2 6 0.01 -0.02 -0.01 -0.06 -0.02 -0.01 0.02 -0.01 0.01 3 6 -0.01 -0.04 -0.03 -0.04 0.06 -0.03 0.01 0.00 -0.01 4 6 0.00 -0.01 -0.02 -0.06 0.12 -0.02 0.00 0.02 0.00 5 6 -0.02 0.05 -0.01 -0.05 0.07 -0.02 -0.02 0.05 0.01 6 1 0.01 -0.08 -0.02 -0.06 0.07 -0.02 0.02 -0.01 -0.01 7 1 -0.03 -0.03 -0.04 -0.03 0.18 -0.04 -0.02 0.02 -0.02 8 1 -0.03 0.09 -0.02 -0.05 0.11 -0.02 -0.03 0.10 0.01 9 1 0.03 -0.02 0.00 -0.11 -0.03 0.01 0.01 -0.01 0.00 10 8 0.00 0.00 -0.01 -0.04 -0.06 -0.03 0.02 -0.02 0.02 11 8 0.00 -0.03 -0.01 -0.04 -0.06 -0.03 0.04 0.00 0.01 12 8 -0.05 -0.05 -0.06 0.02 0.06 -0.09 0.01 0.00 -0.03 13 1 -0.04 -0.06 -0.06 0.04 0.01 -0.10 0.03 -0.02 -0.03 14 8 0.04 -0.02 0.02 -0.14 0.14 0.04 0.01 0.02 0.02 15 1 0.05 -0.05 0.01 -0.15 0.19 0.05 0.02 0.01 0.01 16 6 -0.03 0.09 -0.01 -0.03 -0.04 -0.04 -0.01 0.05 0.03 17 8 -0.04 0.17 0.02 -0.05 -0.03 -0.03 -0.05 0.12 0.07 18 8 -0.02 0.06 -0.05 0.00 -0.08 -0.05 0.01 0.00 0.00 19 6 -0.03 0.21 0.09 -0.10 0.00 -0.01 -0.07 0.17 0.14 20 1 -0.05 0.24 0.06 -0.08 0.05 -0.01 -0.08 0.23 0.10 21 1 -0.01 0.15 0.12 -0.12 0.01 0.01 -0.05 0.12 0.17 22 1 -0.03 0.25 0.13 -0.12 -0.02 0.00 -0.08 0.20 0.19 23 6 0.01 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.02 24 6 0.01 -0.01 -0.01 0.03 0.00 0.03 0.01 -0.01 -0.04 25 6 0.02 -0.02 -0.01 0.04 -0.02 0.06 0.02 0.00 -0.06 26 6 0.02 -0.02 -0.01 0.05 -0.05 0.03 0.00 0.01 -0.02 27 6 0.01 -0.03 -0.01 0.01 -0.06 0.00 0.01 0.01 0.00 28 1 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.05 -0.04 29 1 0.02 -0.02 -0.01 0.03 0.01 0.08 0.04 -0.03 -0.07 30 1 0.02 -0.02 -0.01 0.08 -0.06 0.03 -0.02 0.02 -0.03 31 1 0.01 -0.03 -0.01 0.02 -0.09 -0.02 -0.01 0.02 0.01 32 1 0.01 -0.01 -0.01 0.05 0.01 0.03 0.00 -0.01 -0.04 33 8 0.01 -0.02 -0.01 0.00 -0.01 0.02 0.02 -0.01 -0.05 34 8 0.01 -0.01 0.00 0.04 0.02 0.01 0.01 0.00 -0.04 35 8 0.02 -0.02 -0.01 0.05 -0.05 0.09 0.01 0.03 -0.09 36 1 0.02 -0.01 0.00 0.07 -0.01 0.10 0.01 0.00 -0.10 37 8 0.02 -0.03 -0.01 0.05 -0.08 0.01 0.01 0.01 0.00 38 1 0.02 -0.03 -0.01 0.09 -0.08 0.03 0.00 0.01 -0.02 39 6 0.00 -0.02 0.00 -0.05 -0.03 0.04 -0.02 0.02 0.04 40 8 0.00 -0.02 0.01 -0.10 -0.02 0.08 -0.06 0.00 0.09 41 8 -0.01 -0.01 0.01 -0.05 -0.04 0.04 -0.02 0.04 0.05 42 6 0.00 0.01 0.00 0.01 0.02 -0.03 0.03 -0.01 -0.01 43 6 -0.01 0.02 0.01 0.05 0.03 -0.04 0.02 -0.05 -0.02 44 6 0.01 0.02 0.01 0.06 0.04 -0.06 0.01 -0.05 -0.04 45 6 0.02 0.01 0.00 0.04 0.03 -0.02 0.00 -0.02 -0.05 46 6 0.01 0.00 0.00 0.02 0.02 0.00 0.02 0.00 -0.03 47 1 0.01 0.01 0.01 -0.01 0.03 -0.05 0.03 -0.01 -0.02 48 1 0.01 0.02 0.01 0.11 0.04 -0.07 -0.01 -0.06 -0.05 49 1 0.03 0.02 0.00 0.01 0.01 -0.03 0.00 -0.01 -0.05 50 1 0.01 -0.01 0.00 0.01 0.00 0.01 0.02 0.02 -0.04 51 1 0.00 0.01 0.01 0.05 0.01 -0.05 0.01 -0.05 -0.03 52 8 -0.02 0.01 0.01 0.04 0.03 -0.04 0.04 -0.04 -0.01 53 8 -0.01 0.04 0.01 0.04 0.04 -0.04 0.02 -0.08 0.00 54 8 0.01 0.03 0.02 0.03 0.08 -0.10 0.01 -0.05 -0.03 55 1 0.01 0.03 0.03 0.04 0.09 -0.12 0.01 -0.06 -0.02 56 8 0.03 0.00 -0.01 0.06 0.03 0.03 -0.01 -0.02 -0.07 57 1 0.04 0.01 -0.01 0.06 0.03 0.02 -0.02 -0.02 -0.08 58 6 0.01 0.00 -0.01 -0.03 0.01 -0.01 0.04 0.01 0.01 59 8 0.01 0.00 -0.03 -0.06 0.02 0.01 0.04 0.00 0.04 60 8 0.00 -0.01 -0.01 -0.03 0.00 -0.01 0.05 0.03 0.00 61 6 0.01 -0.01 -0.01 -0.07 0.06 -0.02 0.03 0.01 0.05 62 1 0.04 -0.05 -0.01 -0.10 0.09 -0.03 0.02 0.05 0.05 63 1 0.01 0.02 -0.05 -0.08 0.05 -0.01 0.04 -0.02 0.09 64 1 0.00 0.01 0.03 -0.03 0.07 -0.05 0.04 -0.02 0.00 65 6 0.01 -0.03 0.02 0.03 -0.03 0.01 -0.01 0.00 -0.02 66 6 -0.01 -0.01 0.13 0.07 -0.01 0.03 -0.06 -0.03 -0.08 67 6 0.00 0.00 0.11 0.07 0.02 0.00 -0.05 -0.07 -0.06 68 6 0.00 -0.03 0.06 0.04 0.01 -0.03 -0.01 -0.07 -0.03 69 6 0.00 -0.02 0.02 0.03 0.00 -0.03 0.01 -0.05 -0.01 70 1 0.03 -0.10 0.03 0.01 -0.04 0.01 -0.02 0.04 -0.02 71 1 0.00 0.03 0.10 0.08 0.04 0.00 -0.06 -0.09 -0.05 72 1 0.00 -0.07 0.07 0.02 -0.01 -0.02 -0.01 -0.04 -0.03 73 1 0.01 -0.04 -0.02 0.00 -0.01 -0.06 0.04 -0.04 0.01 74 1 -0.01 0.02 0.17 0.09 0.00 0.05 -0.09 -0.04 -0.11 75 8 -0.01 0.00 0.08 0.06 -0.02 0.03 -0.04 -0.01 -0.06 76 8 -0.01 -0.08 0.15 0.06 -0.03 0.04 -0.07 0.01 -0.09 77 1 -0.01 -0.08 0.17 0.06 -0.05 0.06 -0.08 0.04 -0.11 78 8 -0.01 -0.02 0.14 0.08 0.03 0.00 -0.08 -0.09 -0.07 79 1 -0.03 -0.05 0.16 0.08 0.01 0.01 -0.07 -0.07 -0.08 80 8 0.00 -0.02 0.05 0.03 0.03 -0.06 -0.01 -0.10 0.00 81 1 -0.01 0.02 0.01 0.03 -0.02 -0.03 -0.01 -0.07 -0.02 82 6 -0.01 -0.02 -0.07 0.02 -0.04 0.02 0.03 0.03 0.03 83 8 -0.02 -0.02 -0.15 0.03 -0.07 0.04 0.01 0.07 0.03 84 8 -0.01 -0.02 -0.09 -0.01 -0.04 0.01 0.07 0.02 0.08 85 6 -0.04 -0.01 -0.27 0.02 -0.09 0.06 0.05 0.10 0.10 86 1 -0.12 0.02 -0.27 0.02 -0.08 0.06 0.09 0.05 0.12 87 1 -0.05 0.00 -0.32 0.03 -0.10 0.08 0.03 0.13 0.09 88 1 0.02 -0.03 -0.30 -0.01 -0.09 0.06 0.06 0.14 0.13 89 6 -0.01 -0.02 0.02 -0.18 -0.02 0.13 -0.12 0.01 0.18 90 1 -0.01 -0.02 0.02 -0.23 -0.01 0.16 -0.15 0.00 0.23 91 1 -0.02 0.00 0.02 -0.18 0.04 0.14 -0.12 0.10 0.20 92 1 -0.02 -0.03 0.03 -0.20 -0.09 0.12 -0.13 -0.05 0.20 93 19 0.04 -0.02 -0.02 0.03 0.02 -0.01 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 37.3159 39.7781 44.0761 Red. masses -- 5.8477 5.3989 6.5905 Frc consts -- 0.0048 0.0050 0.0075 IR Inten -- 0.4341 2.7752 3.6132 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 -0.03 -0.03 0.01 -0.03 0.00 -0.03 2 6 0.00 0.03 0.01 -0.04 -0.03 0.01 -0.06 -0.04 0.00 3 6 0.03 0.06 0.03 -0.04 -0.03 0.02 -0.06 -0.02 0.00 4 6 0.05 0.08 0.04 -0.03 -0.03 0.02 -0.04 0.03 0.02 5 6 0.08 0.04 0.00 -0.03 -0.02 0.02 -0.02 0.03 -0.01 6 1 0.00 0.07 0.06 -0.04 -0.03 0.03 -0.06 -0.05 0.03 7 1 0.09 0.12 0.05 -0.03 -0.04 0.02 -0.02 0.07 0.01 8 1 0.12 0.02 0.00 -0.03 0.00 0.02 -0.01 0.04 -0.01 9 1 -0.01 0.03 0.04 -0.05 -0.03 0.00 -0.05 -0.04 0.02 10 8 0.02 0.04 -0.03 -0.03 -0.05 0.02 -0.05 -0.01 -0.03 11 8 -0.03 0.00 -0.01 -0.04 -0.01 0.02 -0.09 -0.07 -0.01 12 8 0.06 0.07 0.02 -0.04 -0.03 0.03 -0.07 -0.03 -0.05 13 1 0.03 0.05 0.01 -0.04 -0.03 0.03 -0.07 -0.06 -0.06 14 8 0.00 0.10 0.07 -0.02 -0.03 0.02 -0.07 0.05 0.08 15 1 -0.01 0.13 0.10 -0.02 -0.04 0.02 -0.08 0.06 0.11 16 6 0.08 0.01 -0.06 -0.02 -0.03 0.00 -0.02 -0.01 -0.05 17 8 0.14 -0.07 -0.11 -0.03 0.02 0.02 -0.01 -0.02 -0.05 18 8 0.04 0.06 -0.04 -0.01 -0.07 -0.04 -0.02 -0.01 -0.05 19 6 0.16 -0.11 -0.17 -0.04 0.06 0.08 -0.01 -0.02 -0.06 20 1 0.20 -0.16 -0.11 -0.04 0.11 0.06 0.01 -0.02 -0.04 21 1 0.12 -0.06 -0.19 -0.05 0.03 0.11 -0.03 0.00 -0.06 22 1 0.18 -0.15 -0.24 -0.05 0.08 0.11 -0.01 -0.03 -0.08 23 6 -0.02 0.00 -0.01 0.00 0.03 0.06 -0.06 -0.03 0.02 24 6 0.00 0.01 -0.01 0.02 0.03 0.05 -0.04 -0.02 -0.01 25 6 0.01 0.00 0.00 0.00 0.03 0.07 0.01 -0.03 -0.06 26 6 -0.01 -0.01 0.02 0.02 0.02 0.02 -0.03 -0.05 0.00 27 6 -0.02 -0.01 0.01 0.00 0.02 0.03 -0.05 -0.05 0.00 28 1 -0.03 0.00 -0.01 0.02 0.04 0.07 -0.04 -0.02 0.02 29 1 0.03 0.00 0.01 -0.04 0.07 0.09 0.06 -0.10 -0.09 30 1 -0.02 -0.03 0.02 0.07 0.04 0.02 -0.07 -0.06 -0.01 31 1 -0.02 -0.03 0.00 0.02 0.02 0.01 -0.05 -0.06 -0.01 32 1 0.01 0.02 -0.01 0.06 0.02 0.06 -0.06 -0.06 -0.01 33 8 -0.01 0.00 -0.02 -0.01 0.03 0.08 -0.07 -0.01 0.03 34 8 0.01 0.02 -0.01 0.02 0.02 0.00 -0.02 0.04 0.00 35 8 0.00 0.00 0.00 0.00 -0.03 0.12 0.03 0.06 -0.13 36 1 0.00 0.00 -0.01 0.00 0.00 0.14 0.03 0.03 -0.16 37 8 0.01 -0.01 0.05 0.01 -0.01 -0.05 0.00 -0.06 0.05 38 1 0.00 -0.01 0.06 0.05 -0.01 -0.04 -0.01 -0.06 0.03 39 6 -0.05 -0.01 0.01 0.01 0.03 0.05 -0.08 -0.03 0.02 40 8 -0.07 0.00 0.02 0.11 0.03 -0.05 0.00 -0.03 -0.06 41 8 -0.06 -0.01 0.02 -0.05 0.03 0.11 -0.14 -0.03 0.08 42 6 0.02 -0.02 -0.02 0.00 0.00 -0.05 0.02 0.05 0.06 43 6 0.01 -0.01 -0.01 0.03 0.00 -0.06 -0.01 -0.01 0.06 44 6 0.00 -0.02 0.00 0.04 0.02 -0.08 -0.04 0.00 0.03 45 6 0.00 -0.02 0.01 0.00 0.00 -0.03 -0.02 0.04 -0.01 46 6 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.06 0.01 47 1 0.02 -0.03 -0.02 -0.02 -0.01 -0.06 0.03 0.05 0.07 48 1 0.00 -0.01 0.01 0.09 0.01 -0.10 -0.08 -0.02 0.02 49 1 0.00 -0.03 0.01 -0.04 -0.02 -0.05 0.00 0.07 0.00 50 1 0.01 -0.01 -0.01 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0.02 0.03 69 6 -0.03 -0.03 0.01 -0.01 -0.02 -0.04 0.03 0.01 0.04 70 1 -0.06 -0.04 0.05 -0.06 -0.02 0.00 0.07 0.04 -0.02 71 1 -0.03 -0.01 0.04 -0.01 0.00 -0.02 0.01 -0.02 0.01 72 1 -0.07 -0.08 0.02 -0.05 -0.06 -0.04 0.06 0.04 0.03 73 1 -0.01 -0.04 0.00 0.00 -0.03 -0.06 0.04 0.02 0.07 74 1 -0.09 0.02 0.13 -0.04 0.00 0.04 0.03 -0.01 -0.07 75 8 -0.06 0.02 0.09 -0.02 0.00 0.03 0.03 -0.01 -0.05 76 8 -0.13 -0.05 0.10 -0.07 -0.04 0.03 0.09 0.03 -0.05 77 1 -0.14 -0.03 0.14 -0.08 -0.03 0.05 0.10 0.03 -0.09 78 8 -0.09 -0.06 0.05 -0.04 -0.04 0.00 0.04 0.01 0.00 79 1 -0.13 -0.08 0.06 -0.06 -0.05 0.00 0.06 0.03 -0.01 80 8 -0.04 -0.07 -0.01 -0.02 -0.05 -0.07 0.04 0.02 0.06 81 1 -0.06 -0.03 -0.06 -0.03 -0.08 -0.06 0.04 0.04 0.04 82 6 -0.02 0.03 0.03 0.00 0.01 0.04 0.04 0.01 -0.02 83 8 -0.04 0.06 -0.01 -0.01 0.02 0.03 0.04 0.00 -0.01 84 8 0.02 0.02 0.06 0.02 0.00 0.08 0.04 0.01 -0.03 85 6 -0.02 0.09 -0.02 0.01 0.03 0.08 0.04 0.00 -0.02 86 1 -0.03 0.06 -0.01 0.03 -0.01 0.10 0.04 0.01 -0.03 87 1 -0.05 0.11 -0.06 0.00 0.05 0.06 0.04 0.00 -0.02 88 1 0.02 0.11 -0.01 0.01 0.07 0.11 0.04 -0.01 -0.03 89 6 -0.12 0.00 0.06 0.18 0.03 -0.11 0.02 -0.03 -0.08 90 1 -0.14 0.01 0.07 0.29 0.03 -0.22 0.11 -0.03 -0.17 91 1 -0.14 0.04 0.06 0.08 -0.05 -0.16 -0.09 -0.07 -0.12 92 1 -0.13 -0.05 0.08 0.21 0.11 -0.02 0.04 0.01 0.02 93 19 0.03 0.01 -0.07 0.04 0.04 -0.01 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 50.0121 53.6632 55.7277 Red. masses -- 7.0177 6.7959 5.3785 Frc consts -- 0.0103 0.0115 0.0098 IR Inten -- 1.3749 2.4038 0.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.07 -0.01 -0.05 0.03 -0.01 -0.01 0.02 2 6 0.02 -0.03 0.04 -0.01 0.01 0.01 0.01 0.02 0.00 3 6 0.05 0.05 0.02 0.00 0.00 0.01 0.00 0.01 0.00 4 6 -0.01 0.03 0.02 -0.01 -0.06 0.00 -0.01 -0.04 -0.01 5 6 -0.01 -0.03 0.05 -0.02 -0.07 0.01 -0.01 -0.04 0.00 6 1 0.02 0.11 0.00 -0.01 0.03 -0.01 0.01 0.02 -0.02 7 1 0.01 0.06 0.01 -0.02 -0.09 0.02 -0.02 -0.07 0.00 8 1 -0.04 0.00 0.05 -0.03 -0.09 0.01 -0.03 -0.06 0.00 9 1 -0.04 -0.03 0.00 -0.02 0.01 -0.02 0.01 0.02 0.00 10 8 0.04 -0.12 0.07 -0.01 -0.02 0.03 0.00 0.02 0.02 11 8 0.09 0.01 0.05 0.02 0.04 0.02 0.02 0.03 0.00 12 8 0.14 0.05 0.04 0.01 0.01 0.07 0.00 0.01 0.04 13 1 0.18 0.05 0.05 0.02 0.04 0.08 0.00 0.04 0.05 14 8 -0.08 0.04 -0.01 0.01 -0.07 -0.07 0.02 -0.05 -0.06 15 1 -0.08 0.09 -0.03 0.01 -0.07 -0.08 0.03 -0.07 -0.08 16 6 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 -0.01 0.03 17 8 -0.02 -0.05 0.10 -0.03 -0.02 0.05 -0.03 -0.01 0.03 18 8 0.01 -0.09 0.08 0.01 -0.10 0.00 -0.01 -0.01 0.03 19 6 -0.06 -0.02 0.13 -0.05 0.02 0.10 -0.03 -0.01 0.03 20 1 -0.07 0.03 0.10 -0.06 0.07 0.07 -0.04 -0.01 0.02 21 1 -0.06 -0.03 0.14 -0.03 -0.01 0.12 -0.02 -0.01 0.03 22 1 -0.08 -0.02 0.16 -0.06 0.04 0.14 -0.03 0.00 0.05 23 6 -0.01 0.01 -0.03 -0.06 0.03 -0.07 0.03 -0.02 0.02 24 6 0.02 -0.01 -0.07 -0.01 0.11 -0.02 0.01 0.00 0.04 25 6 0.03 -0.01 -0.08 0.01 0.07 0.02 -0.01 0.01 0.05 26 6 0.00 0.00 -0.02 0.00 0.02 0.02 0.00 0.01 0.03 27 6 0.01 0.00 0.01 -0.03 0.02 0.00 0.01 0.01 0.01 28 1 -0.05 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-0.02 0.01 -0.01 0.00 -0.01 66 6 0.01 0.05 0.02 0.03 -0.02 0.05 0.00 0.00 -0.01 67 6 0.00 0.08 0.00 0.04 -0.02 0.02 -0.01 0.01 -0.01 68 6 -0.03 0.08 -0.01 0.04 -0.03 0.00 -0.01 0.01 -0.01 69 6 -0.05 0.06 0.01 0.05 -0.03 0.00 -0.01 0.00 -0.01 70 1 -0.04 0.02 0.02 0.04 -0.04 0.02 0.00 0.00 -0.01 71 1 0.02 0.07 0.00 0.05 -0.01 0.02 -0.01 0.01 -0.01 72 1 -0.05 0.08 0.00 0.02 -0.05 0.00 -0.02 0.01 -0.01 73 1 -0.07 0.07 0.01 0.05 -0.03 0.00 -0.02 0.01 -0.01 74 1 0.03 0.04 0.03 0.03 0.00 0.07 0.00 0.00 -0.01 75 8 -0.01 0.03 0.03 0.04 -0.01 0.04 -0.01 0.00 -0.01 76 8 -0.01 0.04 0.02 0.01 -0.05 0.06 0.00 0.00 -0.01 77 1 -0.01 0.03 0.03 0.00 -0.05 0.08 0.00 0.00 -0.01 78 8 0.02 0.09 -0.02 0.03 -0.03 0.02 0.00 0.01 0.00 79 1 0.00 0.08 -0.02 0.01 -0.05 0.03 0.01 0.01 0.00 80 8 -0.03 0.10 -0.03 0.04 -0.03 -0.02 -0.01 0.01 -0.02 81 1 -0.04 0.03 0.01 0.03 -0.05 -0.02 -0.01 -0.01 0.00 82 6 -0.07 0.00 0.00 0.05 -0.01 0.00 -0.02 -0.01 -0.02 83 8 -0.05 -0.04 0.00 0.04 0.01 0.00 -0.01 -0.01 0.00 84 8 -0.12 0.00 -0.02 0.07 -0.01 -0.01 -0.03 0.00 -0.06 85 6 -0.09 -0.08 -0.04 0.06 0.03 -0.02 -0.02 -0.02 -0.02 86 1 -0.13 -0.05 -0.05 0.06 0.04 -0.03 -0.01 0.01 -0.04 87 1 -0.07 -0.11 -0.04 0.04 0.05 -0.02 -0.01 -0.02 0.01 88 1 -0.11 -0.11 -0.06 0.07 0.03 -0.03 -0.03 -0.05 -0.04 89 6 -0.01 0.01 0.06 -0.16 0.04 -0.18 -0.17 -0.01 0.06 90 1 0.07 -0.01 0.01 -0.16 0.08 -0.21 -0.39 0.02 0.25 91 1 -0.11 0.04 0.04 -0.20 0.02 -0.19 0.08 0.05 0.14 92 1 0.01 0.00 0.17 -0.17 0.02 -0.15 -0.23 -0.11 -0.19 93 19 -0.01 -0.06 -0.01 -0.04 0.01 -0.03 -0.03 0.06 0.02 13 14 15 A A A Frequencies -- 67.3521 71.5828 75.7487 Red. masses -- 6.7003 6.5088 6.2452 Frc consts -- 0.0179 0.0197 0.0211 IR Inten -- 1.2819 3.9280 1.1518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 -0.14 -0.03 -0.02 -0.03 0.01 2 6 -0.01 0.02 -0.01 -0.06 -0.05 -0.02 -0.04 -0.04 0.02 3 6 0.00 0.03 0.01 0.02 0.09 0.04 -0.05 -0.06 0.04 4 6 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.06 5 6 0.01 -0.03 -0.01 0.04 -0.09 0.00 -0.01 0.01 0.03 6 1 -0.01 0.07 0.00 -0.06 0.25 0.03 -0.04 -0.12 0.07 7 1 0.01 -0.04 0.02 0.06 0.01 0.06 0.01 0.07 0.03 8 1 0.02 -0.04 -0.01 0.05 -0.05 0.00 0.01 0.03 0.03 9 1 -0.03 0.02 -0.01 -0.19 -0.06 -0.06 -0.03 -0.04 0.00 10 8 0.00 0.00 -0.01 0.00 -0.20 -0.03 -0.03 -0.05 0.01 11 8 -0.01 0.03 -0.01 -0.04 -0.02 -0.01 -0.06 -0.02 0.03 12 8 0.03 0.04 0.05 0.23 0.10 0.14 -0.10 -0.07 -0.02 13 1 0.03 0.06 0.06 0.23 0.14 0.15 -0.08 -0.10 -0.03 14 8 0.02 -0.02 -0.06 -0.07 0.00 -0.08 -0.08 0.03 0.16 15 1 0.02 -0.02 -0.06 -0.07 0.07 -0.10 -0.09 0.06 0.20 16 6 0.01 -0.01 -0.02 0.03 -0.05 -0.09 0.00 -0.04 -0.02 17 8 0.01 0.02 0.00 0.09 0.07 -0.06 0.02 -0.02 -0.02 18 8 0.02 -0.03 -0.04 -0.02 -0.06 -0.17 0.01 -0.07 -0.05 19 6 0.01 0.04 0.03 0.12 0.15 0.09 -0.01 0.03 0.04 20 1 0.01 0.05 0.02 0.14 0.24 0.07 0.01 0.08 0.04 21 1 0.02 0.01 0.04 0.11 0.05 0.18 -0.04 0.01 0.08 22 1 0.01 0.05 0.04 0.14 0.21 0.14 -0.02 0.02 0.05 23 6 -0.04 -0.02 -0.04 -0.01 0.00 0.02 0.00 0.02 0.06 24 6 -0.07 -0.03 -0.03 -0.02 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0.03 0.01 -0.02 -0.03 43 6 -0.02 0.03 0.00 -0.03 -0.02 0.03 0.01 0.00 -0.02 44 6 -0.01 0.05 -0.03 -0.02 -0.01 0.01 -0.03 -0.05 0.04 45 6 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.01 46 6 -0.05 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.01 47 1 -0.04 0.01 0.04 -0.01 0.02 0.04 -0.01 -0.02 -0.06 48 1 0.07 0.05 -0.06 -0.02 -0.02 0.00 -0.13 -0.04 0.08 49 1 -0.05 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.00 50 1 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 51 1 0.01 0.00 0.03 -0.02 -0.03 0.03 0.00 0.05 -0.02 52 8 -0.09 0.02 0.03 -0.04 -0.02 0.05 0.06 -0.01 -0.05 53 8 0.00 0.05 -0.03 -0.03 -0.02 0.03 0.02 -0.02 -0.02 54 8 -0.07 0.12 -0.10 -0.01 0.01 0.03 0.03 -0.17 0.10 55 1 -0.06 0.18 -0.14 -0.02 0.00 0.04 0.02 -0.19 0.12 56 8 -0.02 0.02 0.04 0.00 -0.01 -0.02 -0.04 -0.03 -0.08 57 1 0.00 0.02 0.06 0.00 -0.01 -0.04 -0.04 -0.03 -0.07 58 6 -0.05 -0.01 -0.02 -0.01 0.02 0.06 -0.03 -0.03 0.00 59 8 -0.02 0.00 -0.08 -0.01 0.01 0.10 -0.07 -0.02 -0.01 60 8 -0.05 -0.03 -0.02 -0.01 0.06 0.05 -0.06 -0.05 0.02 61 6 -0.01 -0.04 -0.09 -0.01 0.01 0.13 -0.08 0.02 -0.07 62 1 0.03 -0.18 -0.10 -0.02 0.10 0.14 -0.12 0.02 -0.08 63 1 0.00 0.02 -0.21 -0.01 -0.03 0.21 -0.09 0.03 -0.08 64 1 -0.05 0.00 0.01 -0.01 -0.03 0.07 -0.04 0.05 -0.08 65 6 0.04 0.03 -0.02 -0.01 0.01 0.01 0.01 0.00 0.01 66 6 0.05 0.02 0.04 -0.01 0.01 0.00 0.03 0.02 0.07 67 6 0.03 0.04 0.08 -0.01 0.01 0.00 0.05 0.04 0.00 68 6 0.06 0.01 0.04 -0.02 0.01 0.01 0.01 0.02 -0.04 69 6 0.05 0.02 -0.02 -0.02 0.01 0.02 0.01 0.01 -0.02 70 1 0.02 0.05 -0.02 0.00 0.01 0.01 -0.02 -0.03 0.02 71 1 0.00 0.08 0.07 0.00 0.00 0.00 0.09 0.06 -0.01 72 1 0.08 -0.03 0.04 -0.02 0.02 0.01 -0.02 0.00 -0.04 73 1 0.07 0.00 -0.03 -0.02 0.02 0.04 0.00 0.02 -0.01 74 1 0.03 0.04 0.06 -0.01 0.00 -0.01 0.06 0.05 0.12 75 8 0.04 0.02 -0.03 -0.01 0.01 0.00 0.03 0.02 0.06 76 8 0.12 -0.03 0.06 -0.01 0.02 -0.01 -0.02 -0.04 0.09 77 1 0.13 -0.03 0.04 -0.01 0.02 -0.01 -0.03 -0.05 0.14 78 8 0.04 0.03 0.16 -0.01 0.01 -0.02 0.05 0.04 -0.02 79 1 0.06 -0.02 0.17 -0.01 0.02 -0.03 0.01 0.01 0.00 80 8 0.05 0.01 0.05 -0.01 0.01 -0.01 0.01 0.05 -0.10 81 1 0.05 0.04 0.04 -0.03 0.03 -0.04 0.01 -0.02 -0.06 82 6 0.06 0.03 0.06 -0.02 0.01 -0.01 0.03 0.02 0.02 83 8 0.05 0.04 -0.03 -0.02 0.01 0.01 0.01 0.05 -0.01 84 8 0.09 0.02 0.22 -0.02 0.01 -0.04 0.05 0.02 0.06 85 6 0.08 0.03 0.13 -0.02 0.01 -0.02 0.03 0.07 0.00 86 1 0.10 -0.15 0.24 -0.02 0.05 -0.04 0.03 0.03 0.03 87 1 0.05 0.05 0.00 -0.02 0.01 0.01 0.01 0.09 -0.04 88 1 0.11 0.20 0.26 -0.02 -0.02 -0.05 0.07 0.11 0.03 89 6 0.01 -0.03 0.04 0.02 0.00 -0.02 0.06 0.02 -0.02 90 1 -0.05 -0.06 0.12 -0.03 0.01 0.01 -0.09 0.02 0.13 91 1 0.10 0.00 0.07 0.10 -0.02 -0.01 0.31 -0.01 0.04 92 1 -0.01 -0.03 -0.04 0.01 0.01 -0.11 0.02 0.03 -0.27 93 19 0.05 -0.15 -0.02 0.05 0.05 -0.06 0.03 0.08 -0.02 16 17 18 A A A Frequencies -- 83.4353 84.8249 86.0301 Red. masses -- 6.1410 5.8607 7.6811 Frc consts -- 0.0252 0.0248 0.0335 IR Inten -- 1.7389 3.6055 4.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 0.03 0.01 0.03 -0.03 -0.01 0.00 2 6 0.03 -0.08 0.01 0.05 -0.03 0.01 -0.05 0.02 0.02 3 6 0.03 -0.07 0.01 0.03 -0.07 0.00 -0.05 0.00 0.03 4 6 0.02 0.05 0.05 0.03 0.04 0.04 -0.03 -0.03 0.03 5 6 0.03 0.03 0.03 0.03 0.06 0.03 -0.02 -0.04 0.01 6 1 0.03 -0.12 0.05 0.05 -0.15 0.03 -0.05 -0.01 0.03 7 1 0.06 0.15 -0.01 0.04 0.09 -0.02 -0.02 -0.03 0.05 8 1 0.04 0.08 0.03 0.02 0.08 0.03 0.00 -0.08 0.01 9 1 0.02 -0.08 -0.03 0.08 -0.03 -0.01 -0.04 0.02 0.02 10 8 0.04 -0.12 0.02 0.04 -0.03 0.03 -0.05 0.04 0.00 11 8 0.03 -0.04 0.03 0.05 0.00 0.03 -0.06 0.01 0.01 12 8 0.01 -0.08 -0.09 -0.05 -0.08 -0.09 -0.08 0.00 0.06 13 1 0.05 -0.14 -0.10 -0.02 -0.13 -0.10 -0.08 0.02 0.07 14 8 -0.08 0.08 0.20 0.00 0.06 0.16 -0.04 -0.03 0.01 15 1 -0.09 0.14 0.24 0.00 0.06 0.19 -0.04 -0.02 0.03 16 6 0.03 -0.01 0.01 0.04 -0.02 0.03 -0.01 -0.02 -0.03 17 8 0.05 0.00 0.01 0.03 -0.04 0.03 0.01 -0.01 -0.03 18 8 0.00 0.01 0.00 0.05 -0.04 0.04 -0.01 -0.05 -0.06 19 6 0.06 0.00 0.02 -0.02 -0.02 0.03 0.01 0.01 0.00 20 1 0.08 0.00 0.03 0.00 0.02 0.03 0.02 0.03 0.00 21 1 0.05 0.00 0.03 -0.05 0.00 0.04 0.00 -0.01 0.02 22 1 0.07 0.00 -0.01 -0.04 -0.05 0.04 0.01 0.01 0.01 23 6 0.01 0.04 -0.01 -0.01 0.01 -0.05 -0.03 0.00 0.00 24 6 0.01 0.04 -0.01 -0.04 0.00 -0.03 0.00 0.04 0.02 25 6 0.01 0.03 -0.02 -0.06 0.00 -0.02 0.03 0.02 0.02 26 6 0.04 0.03 -0.08 -0.03 0.02 -0.06 -0.01 0.00 0.07 27 6 0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.03 28 1 0.01 0.03 -0.01 -0.04 0.02 -0.06 -0.05 -0.03 0.01 29 1 -0.03 0.06 -0.01 -0.10 0.05 0.00 0.08 -0.01 0.01 30 1 0.11 0.08 -0.08 0.01 0.05 -0.06 -0.05 -0.04 0.07 31 1 0.00 0.03 0.01 -0.04 0.05 0.02 -0.02 -0.03 0.02 32 1 0.00 0.03 -0.01 -0.06 0.03 -0.04 -0.02 0.04 0.01 33 8 0.00 0.05 0.00 0.01 -0.01 -0.08 -0.01 0.01 -0.02 34 8 0.00 0.05 -0.01 -0.05 -0.03 0.00 0.02 0.09 0.03 35 8 0.03 0.00 0.03 -0.05 -0.05 0.04 0.04 0.07 -0.03 36 1 0.03 0.01 0.06 -0.06 -0.03 0.07 0.03 0.05 -0.03 37 8 0.04 -0.03 -0.17 -0.05 0.02 -0.12 0.03 0.00 0.14 38 1 0.09 -0.02 -0.19 -0.04 0.02 -0.13 0.01 0.00 0.14 39 6 0.01 0.03 -0.05 0.01 0.02 -0.04 0.03 0.00 -0.02 40 8 -0.05 0.06 -0.02 0.00 0.00 -0.01 0.00 -0.04 0.06 41 8 0.06 0.01 -0.11 0.03 0.04 -0.05 0.12 0.04 -0.09 42 6 0.01 0.02 -0.01 -0.02 -0.03 0.03 0.03 0.04 0.00 43 6 -0.02 0.03 0.01 0.00 -0.04 0.01 0.03 0.04 0.00 44 6 -0.01 0.04 0.02 0.02 0.00 -0.04 0.03 0.05 0.01 45 6 0.00 0.02 0.03 -0.03 -0.03 0.03 0.00 0.04 0.04 46 6 0.01 0.02 0.00 -0.03 -0.03 0.01 0.02 0.06 0.03 47 1 0.02 0.02 0.01 -0.01 -0.03 0.06 0.01 0.02 -0.02 48 1 0.01 0.04 0.02 0.13 -0.01 -0.09 0.05 0.05 0.01 49 1 0.00 -0.02 0.04 -0.07 -0.08 0.02 -0.03 0.01 0.04 50 1 0.01 0.01 0.00 -0.02 -0.03 0.00 0.01 0.05 0.04 51 1 -0.03 0.04 0.00 0.03 -0.09 0.03 0.01 0.05 -0.02 52 8 -0.01 0.03 0.00 -0.06 -0.04 0.05 0.07 0.05 -0.02 53 8 -0.03 0.03 0.02 0.00 -0.01 -0.01 0.02 0.03 0.03 54 8 -0.01 0.06 0.02 -0.06 0.10 -0.13 0.01 0.05 -0.02 55 1 -0.02 0.08 0.01 -0.03 0.11 -0.17 0.03 0.03 -0.03 56 8 -0.01 0.04 0.07 -0.02 0.01 0.12 -0.01 0.08 0.09 57 1 -0.02 0.03 0.09 -0.03 0.00 0.14 -0.02 0.06 0.13 58 6 0.00 0.00 -0.03 0.03 0.00 0.03 0.02 0.04 -0.01 59 8 -0.01 0.01 -0.05 0.06 -0.02 0.07 -0.01 0.04 0.00 60 8 0.01 -0.02 -0.03 0.05 0.05 0.00 0.03 0.02 -0.02 61 6 -0.02 0.02 -0.07 0.07 -0.06 0.18 -0.02 0.10 -0.05 62 1 0.00 -0.06 -0.07 0.11 0.08 0.21 -0.08 0.15 -0.05 63 1 -0.03 0.07 -0.15 0.08 -0.13 0.32 -0.04 0.07 0.00 64 1 -0.02 0.07 0.00 0.04 -0.15 0.09 0.03 0.10 -0.10 65 6 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.01 0.00 0.05 66 6 -0.04 -0.03 -0.09 0.02 0.03 0.06 -0.05 0.00 -0.04 67 6 -0.08 -0.05 0.05 0.04 0.05 -0.04 -0.03 -0.05 -0.06 68 6 -0.01 -0.05 0.08 -0.01 0.05 -0.06 -0.02 -0.01 0.02 69 6 0.00 -0.02 0.03 -0.01 0.03 -0.01 -0.01 0.00 0.04 70 1 0.03 0.06 -0.03 -0.03 -0.04 0.03 0.00 -0.02 0.05 71 1 -0.17 -0.06 0.05 0.12 0.04 -0.04 0.01 -0.12 -0.04 72 1 0.05 -0.04 0.08 -0.05 0.05 -0.05 0.00 0.05 0.01 73 1 0.03 -0.04 0.01 -0.04 0.04 0.00 -0.01 -0.01 0.02 74 1 -0.10 -0.06 -0.17 0.06 0.05 0.11 -0.04 -0.04 -0.08 75 8 -0.05 -0.03 -0.11 0.02 0.03 0.08 -0.01 0.01 0.06 76 8 0.07 0.05 -0.11 -0.06 -0.02 0.07 -0.11 0.09 -0.07 77 1 0.09 0.06 -0.20 -0.08 -0.02 0.14 -0.13 0.12 -0.07 78 8 -0.07 -0.06 0.13 0.04 0.05 -0.12 -0.05 -0.05 -0.16 79 1 0.01 -0.04 0.10 -0.04 0.04 -0.09 -0.09 0.01 -0.19 80 8 0.00 -0.09 0.15 0.00 0.06 -0.11 -0.01 -0.06 0.06 81 1 0.00 0.01 0.08 -0.01 -0.01 -0.06 -0.02 -0.03 0.03 82 6 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.04 -0.02 0.00 83 8 0.00 -0.05 -0.01 -0.01 0.02 0.02 -0.02 -0.05 0.04 84 8 -0.04 -0.02 0.01 -0.01 0.02 -0.06 -0.08 -0.01 -0.09 85 6 -0.02 -0.08 0.03 -0.01 0.03 -0.03 -0.06 -0.08 -0.06 86 1 -0.02 -0.10 0.05 -0.01 0.09 -0.07 -0.09 0.05 -0.14 87 1 0.00 -0.10 0.02 -0.01 0.04 0.02 -0.03 -0.11 0.03 88 1 -0.04 -0.05 0.06 -0.02 -0.02 -0.07 -0.11 -0.20 -0.15 89 6 -0.03 0.05 -0.08 0.01 0.01 0.02 0.11 -0.02 0.04 90 1 -0.13 0.07 -0.01 -0.01 -0.01 0.05 -0.02 -0.07 0.20 91 1 0.10 0.03 -0.05 0.05 0.03 0.03 0.35 -0.01 0.11 92 1 -0.06 0.04 -0.22 0.01 0.01 -0.02 0.08 0.01 -0.18 93 19 -0.02 0.01 0.04 -0.01 -0.06 -0.04 0.16 -0.19 -0.06 19 20 21 A A A Frequencies -- 96.3255 102.8781 103.6283 Red. masses -- 6.9380 6.1365 6.1885 Frc consts -- 0.0379 0.0383 0.0392 IR Inten -- 2.2431 0.9893 1.1711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.05 0.00 -0.01 0.04 0.00 2 6 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.02 -0.05 0.00 3 6 -0.03 -0.04 0.01 0.03 0.01 -0.01 0.02 0.03 0.01 4 6 -0.02 -0.01 0.02 0.04 0.03 -0.01 0.02 0.03 0.01 5 6 -0.01 -0.02 0.01 0.01 0.16 0.00 -0.01 0.16 0.01 6 1 -0.01 -0.10 0.02 0.03 -0.01 0.00 -0.02 0.08 0.02 7 1 -0.01 0.01 0.01 -0.05 -0.08 -0.02 -0.06 -0.06 0.00 8 1 -0.01 -0.06 0.01 0.00 0.25 0.00 -0.01 0.30 0.01 9 1 0.02 0.03 0.00 0.01 0.00 -0.02 -0.08 -0.05 -0.02 10 8 -0.02 0.04 0.02 0.04 -0.04 0.00 0.02 -0.13 0.00 11 8 0.01 0.04 0.02 0.03 0.00 0.00 -0.01 -0.04 0.01 12 8 -0.13 -0.04 -0.01 0.02 0.00 -0.05 0.10 0.03 0.01 13 1 -0.13 -0.05 -0.01 0.02 -0.02 -0.05 0.09 0.02 0.00 14 8 -0.03 -0.01 0.06 0.24 -0.01 -0.02 0.18 0.00 -0.01 15 1 -0.03 0.00 0.08 0.26 -0.15 -0.04 0.20 -0.12 -0.02 16 6 0.01 -0.05 -0.01 0.05 -0.06 0.01 -0.02 0.06 0.01 17 8 0.03 -0.06 -0.02 -0.01 -0.12 0.00 -0.05 0.02 0.01 18 8 0.03 -0.09 -0.04 0.12 -0.13 0.02 -0.02 0.08 0.05 19 6 -0.03 -0.01 0.04 -0.18 -0.02 0.03 -0.04 -0.05 -0.10 20 1 -0.01 0.06 0.02 -0.14 0.10 0.01 -0.02 -0.13 -0.05 21 1 -0.06 -0.01 0.07 -0.26 0.03 0.05 -0.06 0.03 -0.15 22 1 -0.05 -0.02 0.06 -0.25 -0.12 0.06 -0.03 -0.10 -0.17 23 6 0.00 0.00 -0.03 0.02 0.00 0.01 -0.03 0.00 0.01 24 6 0.03 0.04 0.00 -0.03 -0.02 0.02 -0.01 0.02 0.02 25 6 -0.04 0.03 0.14 -0.02 -0.01 -0.03 -0.01 0.00 0.06 26 6 -0.01 0.02 0.08 -0.02 0.01 -0.03 0.03 -0.01 -0.03 27 6 0.00 0.02 0.03 0.01 0.01 -0.01 -0.02 -0.02 0.00 28 1 -0.06 -0.01 -0.04 0.05 -0.01 0.03 -0.01 0.01 0.01 29 1 -0.07 0.15 0.20 -0.03 -0.03 -0.04 -0.06 0.07 0.09 30 1 0.03 -0.01 0.09 -0.01 0.02 -0.03 0.12 0.03 -0.03 31 1 0.00 0.00 0.03 0.01 0.03 -0.01 -0.03 -0.03 0.00 32 1 0.09 0.13 0.00 -0.04 -0.04 0.02 0.02 0.02 0.02 33 8 0.06 0.00 -0.09 -0.02 0.00 0.05 -0.05 0.01 0.02 34 8 0.01 -0.04 -0.05 -0.03 -0.03 0.02 0.01 0.06 -0.01 35 8 -0.08 -0.09 0.23 -0.01 0.02 -0.04 0.00 -0.07 0.14 36 1 -0.03 -0.01 0.21 -0.02 0.00 -0.04 0.02 -0.01 0.15 37 8 -0.03 0.04 0.05 -0.03 0.01 -0.05 0.02 -0.07 -0.14 38 1 -0.01 0.03 0.10 -0.04 0.02 -0.06 0.10 -0.07 -0.13 39 6 0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.00 0.00 40 8 0.00 0.00 -0.03 -0.02 0.03 -0.06 -0.03 -0.01 0.03 41 8 0.00 0.00 -0.03 -0.05 -0.06 0.00 0.02 0.02 -0.03 42 6 0.00 0.02 -0.02 -0.04 0.02 0.05 0.00 0.04 -0.05 43 6 -0.05 0.00 0.00 -0.03 0.00 0.04 0.00 0.03 -0.04 44 6 -0.05 -0.01 0.01 -0.02 0.01 0.02 -0.05 -0.02 0.02 45 6 0.01 0.02 -0.09 -0.01 0.01 0.01 -0.03 0.03 -0.03 46 6 -0.01 0.01 -0.06 -0.03 0.00 0.03 -0.02 0.04 -0.02 47 1 0.03 0.02 0.01 -0.04 0.04 0.04 -0.03 0.03 -0.08 48 1 -0.16 -0.02 0.03 -0.02 0.01 0.01 -0.17 -0.01 0.06 49 1 0.08 0.12 -0.09 0.00 0.04 0.00 -0.01 0.05 -0.02 50 1 -0.01 0.02 -0.06 -0.02 0.01 0.02 -0.03 0.04 -0.01 51 1 -0.05 0.01 0.00 -0.02 -0.01 0.04 -0.02 0.09 -0.04 52 8 -0.06 0.01 0.00 -0.05 0.01 0.05 0.05 0.03 -0.07 53 8 -0.04 0.00 -0.01 -0.02 0.00 0.03 0.01 0.01 -0.03 54 8 0.03 -0.07 0.12 -0.02 0.04 0.03 0.01 -0.15 0.09 55 1 -0.01 -0.09 0.19 -0.03 0.04 0.04 0.01 -0.19 0.12 56 8 0.04 -0.05 -0.23 0.00 -0.01 -0.03 -0.05 0.02 -0.07 57 1 0.04 -0.02 -0.32 0.02 0.00 -0.04 -0.07 0.02 -0.11 58 6 0.06 0.03 -0.06 -0.06 0.01 0.05 -0.02 0.06 0.00 59 8 0.02 0.02 0.00 -0.05 0.01 0.05 0.01 0.05 -0.01 60 8 0.13 0.05 -0.13 -0.06 0.01 0.05 -0.09 0.08 0.05 61 6 0.02 0.05 0.11 -0.05 0.00 -0.10 0.01 0.05 -0.02 62 1 0.07 0.13 0.14 -0.10 -0.15 -0.14 -0.02 0.11 -0.01 63 1 -0.02 0.01 0.18 -0.01 0.07 -0.23 0.02 0.02 0.04 64 1 0.00 0.02 0.09 -0.02 0.06 -0.03 0.02 0.02 -0.07 65 6 -0.02 0.02 -0.04 0.00 0.00 0.03 0.00 0.00 -0.01 66 6 -0.01 0.02 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.03 67 6 -0.02 0.04 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 68 6 -0.01 0.01 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.02 69 6 -0.02 0.02 -0.01 0.00 0.00 0.04 0.00 0.01 -0.03 70 1 -0.01 0.06 -0.04 0.00 0.00 0.03 -0.02 -0.02 0.00 71 1 -0.06 0.06 0.04 0.00 -0.05 0.00 0.05 0.03 -0.02 72 1 -0.01 -0.01 0.02 -0.01 0.02 0.02 0.02 0.01 -0.03 73 1 -0.01 0.02 0.00 0.00 0.00 0.04 -0.01 0.01 -0.03 74 1 -0.03 0.03 -0.01 -0.02 -0.02 -0.04 0.03 0.02 0.06 75 8 -0.03 0.01 -0.07 -0.01 0.00 0.02 0.01 0.01 0.02 76 8 0.07 -0.01 0.00 -0.03 0.04 -0.03 -0.02 -0.03 0.04 77 1 0.08 -0.02 -0.03 -0.04 0.06 -0.03 -0.03 -0.03 0.07 78 8 -0.01 0.03 0.11 -0.02 -0.02 -0.05 0.02 0.02 -0.04 79 1 0.01 0.00 0.12 -0.03 0.00 -0.06 -0.01 0.00 -0.02 80 8 -0.01 0.02 -0.01 0.01 -0.04 0.02 0.00 0.03 0.00 81 1 -0.03 0.00 -0.01 -0.02 -0.07 0.01 0.02 0.04 0.02 82 6 -0.02 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 83 8 -0.02 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.02 84 8 -0.01 0.02 0.06 -0.02 0.00 -0.01 0.01 0.00 0.04 85 6 -0.01 0.00 0.05 -0.02 -0.01 -0.02 0.01 0.01 0.02 86 1 -0.01 -0.10 0.12 -0.03 0.03 -0.04 0.01 -0.05 0.06 87 1 -0.02 0.00 -0.03 -0.01 -0.02 0.01 0.00 0.02 -0.04 88 1 0.01 0.10 0.13 -0.02 -0.04 -0.04 0.04 0.07 0.06 89 6 -0.02 0.00 0.00 -0.12 0.01 -0.06 0.07 -0.01 -0.01 90 1 -0.02 0.00 0.00 -0.05 0.06 -0.17 -0.04 -0.03 0.12 91 1 -0.04 0.02 0.00 -0.28 0.00 -0.11 0.27 -0.02 0.04 92 1 -0.03 -0.02 0.01 -0.10 -0.03 0.08 0.04 0.03 -0.20 93 19 0.11 -0.02 -0.07 0.17 0.06 -0.02 -0.05 -0.15 0.02 22 23 24 A A A Frequencies -- 109.6131 113.1266 116.3850 Red. masses -- 4.5857 4.9649 6.1515 Frc consts -- 0.0325 0.0374 0.0491 IR Inten -- 4.7978 1.1655 6.4383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.05 -0.02 -0.01 0.06 0.01 -0.05 2 6 -0.04 -0.01 0.01 0.08 0.00 -0.02 0.03 0.06 -0.03 3 6 -0.02 0.02 0.02 0.05 -0.03 -0.05 0.02 0.01 -0.02 4 6 0.00 0.01 0.01 0.04 0.00 -0.05 0.05 0.01 -0.02 5 6 -0.02 0.11 0.01 0.04 -0.07 -0.03 0.07 -0.05 -0.04 6 1 -0.03 0.04 0.02 0.08 -0.07 -0.06 0.04 -0.04 -0.01 7 1 -0.06 -0.07 0.02 0.07 0.06 -0.06 0.09 0.04 0.00 8 1 -0.01 0.18 0.01 0.03 -0.14 -0.03 0.08 -0.15 -0.04 9 1 -0.06 -0.01 0.01 0.12 0.00 0.00 0.09 0.06 0.01 10 8 -0.01 -0.04 0.00 0.05 0.06 -0.02 0.02 0.15 -0.06 11 8 -0.03 -0.01 0.00 0.07 -0.02 -0.03 -0.03 0.02 -0.05 12 8 0.00 0.02 0.02 0.02 -0.03 -0.09 -0.06 0.00 -0.04 13 1 -0.02 0.03 0.02 0.04 -0.06 -0.10 -0.10 0.00 -0.05 14 8 0.15 -0.02 -0.01 -0.06 0.02 -0.02 0.01 0.02 -0.01 15 1 0.17 -0.12 -0.02 -0.07 0.08 -0.02 0.00 0.05 0.02 16 6 0.01 -0.02 -0.03 0.04 -0.03 0.01 0.09 -0.07 -0.05 17 8 0.01 -0.06 -0.05 0.05 -0.02 0.01 0.12 -0.08 -0.07 18 8 0.03 -0.05 -0.04 0.05 -0.03 0.01 0.11 -0.11 -0.07 19 6 -0.09 0.01 0.00 0.02 0.03 0.07 -0.02 0.11 0.13 20 1 -0.05 0.10 -0.01 0.00 0.08 0.03 0.00 0.32 0.05 21 1 -0.17 0.04 0.02 0.04 -0.01 0.09 -0.07 0.03 0.23 22 1 -0.14 -0.06 0.00 0.01 0.05 0.12 -0.08 0.10 0.24 23 6 -0.01 0.00 0.02 0.01 -0.04 -0.05 0.02 0.02 0.02 24 6 0.02 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.00 0.02 25 6 0.04 -0.01 -0.03 0.01 -0.03 0.02 -0.01 0.01 0.01 26 6 0.01 -0.02 0.03 0.01 -0.04 0.00 0.01 0.02 -0.01 27 6 -0.01 -0.02 0.02 0.02 -0.04 -0.04 0.01 0.02 -0.03 28 1 -0.02 0.00 0.02 0.01 -0.03 -0.06 0.07 0.02 0.04 29 1 0.07 -0.05 -0.04 0.01 -0.02 0.02 -0.04 0.02 0.01 30 1 -0.03 -0.03 0.02 0.00 -0.08 0.01 0.02 0.01 -0.01 31 1 0.00 -0.03 0.01 0.00 -0.05 -0.02 0.03 0.02 -0.05 32 1 0.01 -0.03 -0.01 -0.06 0.03 0.00 0.03 -0.03 0.03 33 8 -0.01 0.00 0.01 0.00 -0.03 -0.05 -0.04 0.02 0.08 34 8 0.02 0.03 -0.01 -0.02 0.04 0.05 0.01 0.00 0.00 35 8 0.04 0.04 -0.07 0.02 -0.03 0.03 0.00 0.00 0.03 36 1 0.02 0.00 -0.07 0.03 -0.01 0.04 0.00 0.01 0.03 37 8 0.04 -0.03 0.08 0.00 -0.01 0.03 -0.01 0.04 -0.03 38 1 0.03 -0.02 0.07 -0.01 -0.02 0.07 -0.02 0.04 -0.01 39 6 0.00 0.00 0.03 0.02 -0.03 -0.01 0.01 0.02 0.01 40 8 0.00 -0.02 0.05 0.05 -0.08 0.02 0.01 0.04 -0.01 41 8 0.03 0.02 0.01 0.01 0.02 0.02 -0.01 0.00 0.02 42 6 0.03 -0.03 -0.04 -0.04 0.02 0.00 0.00 0.01 -0.01 43 6 0.02 -0.01 -0.02 0.00 0.01 -0.02 0.02 0.03 0.00 44 6 0.02 -0.01 -0.01 -0.05 -0.02 0.01 0.01 0.01 0.03 45 6 0.00 -0.03 0.03 -0.08 0.01 0.03 0.03 0.02 0.00 46 6 0.02 -0.02 -0.01 -0.05 0.03 0.04 0.02 0.00 0.00 47 1 0.03 -0.05 -0.04 -0.09 0.01 -0.06 0.00 0.03 -0.02 48 1 0.06 0.00 0.00 -0.09 -0.01 0.03 -0.04 0.02 0.06 49 1 -0.02 -0.11 0.04 -0.10 -0.03 0.03 0.05 0.04 0.01 50 1 0.02 -0.03 -0.01 -0.07 0.04 0.05 0.02 -0.01 0.00 51 1 0.01 0.00 -0.03 -0.01 0.05 -0.02 0.02 0.05 0.01 52 8 0.04 -0.02 -0.04 0.05 0.01 -0.04 0.01 0.02 -0.01 53 8 0.00 0.02 -0.02 0.00 -0.01 -0.02 0.02 0.05 -0.01 54 8 0.00 -0.01 -0.05 -0.05 -0.11 0.00 0.05 -0.04 0.08 55 1 0.01 0.01 -0.08 -0.02 -0.12 -0.02 0.04 -0.04 0.10 56 8 -0.03 0.02 0.12 -0.11 0.03 0.06 0.04 0.00 -0.03 57 1 -0.04 0.00 0.18 -0.13 0.02 0.06 0.06 0.01 -0.03 58 6 0.04 -0.02 -0.02 -0.03 0.07 0.06 -0.05 0.00 0.01 59 8 0.03 -0.03 0.00 0.00 0.04 0.16 -0.02 0.01 -0.11 60 8 0.02 -0.01 -0.01 -0.03 0.15 0.05 -0.16 -0.05 0.12 61 6 0.02 -0.01 0.16 0.01 0.03 -0.16 -0.01 -0.01 0.09 62 1 0.08 0.16 0.21 -0.16 -0.17 -0.25 0.08 0.12 0.14 63 1 -0.02 -0.10 0.32 0.10 0.13 -0.35 -0.05 -0.08 0.22 64 1 0.00 -0.09 0.08 0.09 0.12 -0.13 -0.07 -0.08 0.05 65 6 -0.02 0.05 -0.06 -0.02 0.02 -0.03 0.03 0.02 0.00 66 6 -0.03 0.03 -0.03 -0.02 0.02 0.00 -0.02 0.02 0.01 67 6 -0.06 0.04 0.05 -0.03 0.04 0.01 -0.01 -0.01 0.00 68 6 -0.03 0.00 -0.01 -0.02 0.01 -0.03 0.02 -0.01 0.01 69 6 -0.01 0.02 -0.03 -0.01 0.01 -0.03 0.03 0.02 0.00 70 1 0.00 0.09 -0.06 -0.02 0.04 -0.03 0.02 0.00 0.01 71 1 -0.13 0.10 0.04 -0.05 0.08 0.00 0.01 -0.02 0.00 72 1 -0.05 -0.04 0.00 -0.03 -0.01 -0.03 0.02 0.00 0.01 73 1 0.00 0.02 -0.02 -0.01 0.02 -0.01 0.05 0.00 -0.02 74 1 -0.07 0.04 -0.03 -0.03 0.04 0.02 -0.02 0.02 0.01 75 8 -0.05 0.03 -0.11 -0.03 0.02 -0.04 0.02 0.04 0.03 76 8 0.06 -0.01 -0.01 0.00 -0.02 0.02 -0.05 0.04 0.00 77 1 0.08 -0.02 -0.05 0.01 -0.03 0.01 -0.06 0.06 0.01 78 8 -0.05 0.03 0.17 -0.03 0.03 0.08 -0.03 -0.03 -0.02 79 1 0.00 -0.02 0.19 -0.01 -0.01 0.09 -0.05 -0.02 -0.02 80 8 -0.02 -0.01 -0.06 -0.02 0.01 -0.05 0.04 -0.05 0.01 81 1 -0.04 -0.03 -0.07 -0.02 -0.01 -0.04 0.01 -0.04 -0.02 82 6 -0.04 0.02 -0.04 -0.03 0.01 -0.02 0.01 0.01 0.00 83 8 -0.02 -0.02 -0.02 -0.02 0.00 -0.01 0.03 -0.04 -0.01 84 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.02 0.01 0.01 85 6 -0.04 -0.07 0.05 -0.03 -0.03 0.03 -0.01 -0.09 0.02 86 1 -0.04 -0.10 0.07 -0.02 -0.05 0.04 -0.04 -0.12 0.04 87 1 -0.01 -0.10 0.05 -0.01 -0.05 0.03 0.02 -0.14 -0.01 88 1 -0.09 -0.04 0.08 -0.06 -0.01 0.05 -0.03 -0.07 0.04 89 6 0.08 -0.01 0.03 0.08 -0.07 0.11 -0.04 0.03 0.00 90 1 -0.02 -0.03 0.15 0.16 -0.12 0.08 0.09 0.05 -0.14 91 1 0.28 -0.01 0.08 -0.01 -0.02 0.10 -0.24 0.01 -0.06 92 1 0.06 0.01 -0.16 0.10 -0.04 0.22 -0.01 0.03 0.19 93 19 -0.03 0.04 -0.04 0.00 0.02 0.00 -0.14 -0.10 0.01 25 26 27 A A A Frequencies -- 120.0568 126.6463 128.0012 Red. masses -- 4.3816 1.7642 1.4735 Frc consts -- 0.0372 0.0167 0.0142 IR Inten -- 17.4383 3.8124 3.2203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.00 0.01 -0.02 -0.01 0.01 2 6 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 3 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.01 4 6 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 5 6 0.01 -0.07 -0.01 -0.02 0.02 0.01 -0.02 0.03 0.01 6 1 0.03 -0.01 -0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 7 1 0.04 0.04 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.00 8 1 0.01 -0.11 -0.01 -0.01 0.04 0.01 -0.03 0.08 0.01 9 1 0.06 0.01 0.01 -0.04 0.00 -0.01 -0.05 -0.02 -0.02 10 8 0.02 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.06 0.01 11 8 0.02 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 12 8 0.02 -0.01 0.00 -0.02 0.01 0.02 0.00 0.00 0.01 13 1 0.04 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.01 14 8 -0.09 0.01 -0.01 0.01 0.00 0.01 0.02 -0.01 0.01 15 1 -0.09 0.07 -0.02 0.01 -0.02 0.02 0.02 -0.03 0.01 16 6 -0.02 0.03 0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.01 17 8 -0.08 0.08 0.09 0.02 -0.01 -0.02 0.02 -0.02 -0.03 18 8 -0.01 0.04 0.06 -0.02 0.01 -0.02 -0.03 0.02 -0.02 19 6 0.05 -0.05 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 20 1 -0.01 -0.22 -0.02 0.03 0.03 0.00 0.03 0.04 0.00 21 1 0.15 -0.05 -0.11 -0.02 0.02 0.00 -0.04 0.02 0.01 22 1 0.10 0.01 -0.06 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 23 6 0.04 0.01 0.04 0.01 0.01 0.01 0.00 -0.01 0.00 24 6 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.02 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 27 6 0.03 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.01 28 1 0.09 0.00 0.07 0.00 0.00 0.01 0.00 -0.03 0.00 29 1 0.01 -0.03 -0.04 -0.01 0.01 0.00 0.01 0.00 0.00 30 1 0.03 0.03 -0.02 0.00 0.03 0.00 -0.01 0.00 0.01 31 1 0.04 0.03 -0.01 0.00 0.03 0.01 0.00 0.00 0.01 32 1 0.03 -0.06 0.04 0.02 -0.01 0.00 0.00 0.01 0.00 33 8 -0.02 0.03 0.11 0.01 0.00 0.01 0.00 0.00 0.00 34 8 0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 35 8 0.03 0.03 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 36 1 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 37 8 0.02 0.01 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.02 38 1 0.01 0.02 -0.05 -0.01 0.02 -0.02 -0.01 0.00 0.02 39 6 0.02 0.00 0.00 0.02 0.01 -0.01 0.03 -0.01 -0.02 40 8 0.00 0.05 -0.04 0.00 0.02 -0.01 0.02 -0.02 0.00 41 8 0.00 -0.06 -0.01 0.03 0.00 -0.03 0.07 0.00 -0.05 42 6 0.00 -0.02 -0.04 0.02 -0.01 0.00 0.00 0.01 0.00 43 6 0.01 -0.01 -0.03 0.03 -0.02 -0.01 0.00 0.01 0.00 44 6 0.00 -0.03 -0.01 0.03 -0.02 -0.01 -0.01 0.01 0.00 45 6 -0.01 -0.03 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 46 6 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 47 1 -0.02 -0.02 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.01 48 1 0.00 -0.02 0.00 0.04 -0.02 -0.02 -0.01 0.01 0.01 49 1 -0.02 -0.05 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 50 1 -0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.01 51 1 0.01 0.00 -0.03 0.02 -0.03 -0.02 0.00 0.01 0.00 52 8 0.03 -0.02 -0.05 0.04 -0.02 -0.01 0.00 0.01 0.00 53 8 0.00 0.01 -0.03 0.01 -0.02 0.01 0.00 0.01 0.00 54 8 0.00 -0.06 -0.03 0.02 -0.01 -0.02 -0.01 0.00 0.00 55 1 0.02 -0.06 -0.04 0.03 -0.01 -0.03 -0.01 0.00 0.00 56 8 -0.02 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.01 0.01 57 1 -0.03 -0.02 0.04 0.03 -0.01 -0.01 -0.02 0.01 0.02 58 6 -0.03 -0.01 0.01 0.00 -0.01 0.03 0.01 0.01 -0.01 59 8 -0.01 -0.02 0.00 0.00 -0.01 0.07 0.01 0.01 -0.01 60 8 -0.10 0.00 0.07 0.00 0.01 0.02 0.02 0.00 -0.02 61 6 -0.01 -0.02 0.12 0.00 0.00 -0.05 0.00 0.01 0.00 62 1 0.01 0.19 0.16 -0.06 -0.08 -0.08 0.01 0.03 0.00 63 1 -0.02 -0.13 0.32 0.02 0.04 -0.12 0.00 0.00 0.01 64 1 -0.01 -0.12 -0.02 0.03 0.04 -0.03 0.00 0.01 -0.01 65 6 -0.02 0.04 -0.05 -0.01 0.01 0.01 0.01 0.00 -0.01 66 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 67 6 -0.03 0.04 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 68 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 69 6 -0.01 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.04 -0.05 -0.02 0.03 0.01 0.01 -0.02 0.00 71 1 -0.03 0.07 0.00 -0.03 0.04 0.01 0.01 -0.02 0.00 72 1 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 73 1 0.00 0.03 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 74 1 -0.04 0.06 0.03 0.00 0.00 -0.02 0.00 0.00 0.01 75 8 -0.03 0.04 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.01 76 8 0.00 -0.03 0.02 0.04 0.02 -0.01 -0.02 -0.01 0.01 77 1 0.00 -0.02 0.03 0.05 0.01 -0.03 -0.02 -0.01 0.02 78 8 -0.03 0.03 0.05 0.01 0.02 0.07 0.00 -0.01 -0.03 79 1 -0.04 0.00 0.06 0.04 0.01 0.07 -0.01 0.00 -0.03 80 8 -0.02 0.02 -0.03 -0.01 0.02 -0.03 0.00 0.00 0.01 81 1 -0.01 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.01 0.01 82 6 -0.03 0.02 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.02 83 8 -0.02 0.00 -0.04 -0.01 0.01 0.03 0.01 0.00 -0.01 84 8 -0.05 0.03 -0.02 -0.01 0.00 0.04 0.00 0.00 -0.03 85 6 -0.02 -0.04 0.06 -0.02 0.02 -0.05 0.01 -0.01 0.02 86 1 -0.04 -0.17 0.14 0.13 0.38 -0.30 -0.09 -0.23 0.18 87 1 -0.02 -0.06 -0.05 0.05 0.00 0.37 -0.03 0.00 -0.24 88 1 -0.01 0.08 0.15 -0.25 -0.31 -0.28 0.16 0.19 0.17 89 6 -0.11 0.03 -0.05 -0.03 0.02 0.00 -0.01 -0.01 0.05 90 1 0.05 0.08 -0.24 0.17 0.02 -0.20 0.33 -0.03 -0.26 91 1 -0.39 -0.01 -0.13 -0.31 -0.02 -0.08 -0.47 -0.06 -0.08 92 1 -0.07 0.00 0.21 0.02 0.04 0.28 0.09 0.06 0.52 93 19 0.14 -0.06 0.00 -0.02 -0.05 -0.01 -0.02 0.01 0.01 28 29 30 A A A Frequencies -- 129.3007 133.7547 137.9869 Red. masses -- 3.0642 3.2789 4.3505 Frc consts -- 0.0302 0.0346 0.0488 IR Inten -- 2.1650 1.0491 11.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.03 0.00 0.03 2 6 -0.03 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 3 6 -0.03 0.02 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 4 6 -0.01 0.00 0.02 0.02 0.00 0.02 -0.03 -0.01 -0.02 5 6 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.05 0.01 0.01 6 1 -0.03 0.02 0.03 -0.01 0.01 0.02 0.00 0.00 -0.03 7 1 -0.02 -0.01 0.03 0.02 0.01 0.02 -0.05 -0.02 -0.03 8 1 0.00 0.02 0.01 0.05 0.01 -0.01 -0.07 0.04 0.01 9 1 -0.04 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 10 8 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.04 0.03 11 8 -0.03 0.02 0.01 -0.03 -0.01 -0.01 0.04 0.00 0.02 12 8 -0.03 0.02 0.05 0.01 0.00 0.02 0.00 -0.01 -0.03 13 1 -0.05 0.03 0.05 -0.01 0.01 0.02 0.04 -0.02 -0.03 14 8 0.01 0.00 0.02 0.02 0.00 0.03 -0.02 -0.01 -0.04 15 1 0.01 -0.01 0.03 0.01 0.00 0.06 -0.02 -0.02 -0.08 16 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 17 8 -0.02 0.02 0.00 -0.13 0.10 0.09 0.15 -0.10 -0.12 18 8 -0.01 -0.01 -0.02 0.06 -0.08 -0.01 -0.10 0.13 0.01 19 6 0.01 -0.01 -0.02 0.02 -0.05 -0.05 -0.01 0.07 0.04 20 1 0.01 -0.04 0.00 -0.03 -0.23 -0.03 0.07 0.26 0.02 21 1 0.01 0.00 -0.03 0.12 -0.04 -0.13 -0.13 0.06 0.13 22 1 0.03 0.00 -0.05 0.09 0.00 -0.10 -0.07 0.00 0.07 23 6 -0.01 0.02 0.00 -0.02 -0.02 -0.02 0.02 0.00 0.01 24 6 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.01 25 6 -0.02 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 26 6 -0.02 0.02 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 27 6 -0.01 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.01 28 1 -0.04 0.02 -0.01 -0.04 -0.02 -0.02 0.02 0.00 0.01 29 1 -0.03 0.01 -0.01 -0.03 0.00 0.00 0.01 -0.02 -0.01 30 1 -0.01 0.05 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 31 1 -0.01 0.03 0.01 -0.03 -0.01 -0.01 0.01 0.01 0.01 32 1 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.02 -0.01 0.01 33 8 0.02 -0.01 -0.03 -0.01 -0.02 -0.03 0.02 0.00 0.01 34 8 0.00 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.02 35 8 -0.03 -0.01 -0.01 -0.04 -0.02 0.00 0.00 0.01 -0.02 36 1 -0.04 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.02 37 8 -0.02 0.02 -0.04 -0.04 -0.01 0.00 0.00 0.01 0.01 38 1 -0.02 0.02 -0.05 -0.04 -0.01 0.00 -0.01 0.01 0.00 39 6 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 40 8 -0.03 0.04 -0.01 0.00 -0.04 0.01 0.00 0.01 -0.02 41 8 -0.03 0.00 0.01 0.03 0.02 -0.03 -0.03 -0.04 0.02 42 6 0.02 -0.03 0.02 -0.01 0.01 0.00 -0.02 0.00 0.00 43 6 0.05 -0.02 0.00 0.01 0.03 0.00 0.00 0.00 -0.01 44 6 0.06 -0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.01 45 6 0.06 -0.02 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.01 46 6 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 47 1 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 48 1 0.07 -0.02 0.00 -0.03 0.02 0.03 -0.03 -0.01 -0.01 49 1 0.06 0.00 0.00 0.00 0.02 0.01 -0.03 0.00 -0.01 50 1 0.05 -0.05 -0.01 -0.01 0.00 0.00 -0.04 0.01 0.01 51 1 0.06 -0.04 0.01 0.03 0.04 0.02 0.02 0.00 0.02 52 8 0.02 -0.03 0.01 -0.02 0.02 0.00 -0.03 0.00 0.01 53 8 0.04 0.01 0.00 0.03 0.05 -0.03 0.02 0.02 -0.04 54 8 0.06 0.00 0.00 0.01 -0.03 0.03 -0.03 -0.03 -0.02 55 1 0.06 0.01 0.00 0.00 -0.02 0.03 -0.01 -0.04 -0.04 56 8 0.08 -0.04 -0.01 0.00 0.01 -0.01 -0.03 -0.01 -0.01 57 1 0.11 -0.03 0.00 0.01 0.01 -0.01 -0.04 -0.01 -0.04 58 6 0.01 -0.01 0.06 0.01 0.01 -0.02 0.02 0.00 -0.02 59 8 0.01 -0.03 0.16 0.01 0.01 -0.03 0.01 -0.01 0.00 60 8 0.05 0.04 0.02 0.02 0.01 -0.04 0.06 0.00 -0.06 61 6 0.01 -0.02 -0.10 0.01 0.00 0.03 0.02 -0.02 0.01 62 1 -0.11 -0.22 -0.17 0.04 0.05 0.05 0.02 0.01 0.02 63 1 0.06 0.08 -0.29 0.00 -0.02 0.07 0.02 -0.03 0.03 64 1 0.07 0.08 -0.04 0.00 -0.02 0.01 0.01 -0.03 0.00 65 6 0.03 0.04 -0.02 0.05 0.04 -0.02 0.03 0.04 -0.05 66 6 -0.02 0.04 0.02 -0.02 0.03 0.02 -0.02 0.04 0.03 67 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 68 6 0.01 0.01 -0.01 0.04 -0.02 0.01 0.02 0.01 -0.02 69 6 0.03 0.03 -0.01 0.05 0.02 -0.02 0.03 0.03 -0.04 70 1 0.04 0.03 -0.02 0.04 0.01 -0.01 0.04 0.01 -0.05 71 1 -0.01 0.03 0.00 0.02 -0.02 0.00 0.04 0.01 -0.02 72 1 0.01 0.00 -0.01 0.05 -0.02 0.00 0.06 0.01 -0.02 73 1 0.05 0.03 0.00 0.09 0.00 -0.04 0.06 0.03 -0.04 74 1 -0.03 0.06 0.03 -0.04 0.05 0.03 -0.03 0.08 0.09 75 8 0.01 0.06 0.00 0.03 0.07 0.03 0.01 0.07 0.00 76 8 -0.04 0.01 0.02 -0.07 0.03 0.02 -0.08 -0.04 0.06 77 1 -0.06 0.04 0.04 -0.10 0.07 0.04 -0.11 -0.01 0.11 78 8 -0.03 -0.01 0.02 -0.04 -0.05 -0.02 -0.03 -0.01 -0.06 79 1 -0.05 -0.02 0.03 -0.07 -0.04 -0.02 -0.08 -0.02 -0.04 80 8 0.02 -0.02 -0.01 0.05 -0.06 0.03 0.01 0.00 0.04 81 1 0.02 -0.02 -0.02 0.04 -0.03 0.00 0.04 -0.01 0.07 82 6 0.01 0.03 -0.04 0.04 0.02 -0.01 0.02 0.03 -0.05 83 8 0.04 -0.03 -0.02 0.06 -0.04 -0.05 0.04 -0.02 -0.10 84 8 -0.04 0.03 -0.07 0.00 0.03 0.05 -0.01 0.03 0.03 85 6 -0.01 -0.11 0.05 0.02 -0.13 0.03 0.02 -0.10 0.07 86 1 -0.16 -0.40 0.27 0.18 0.14 -0.17 0.22 0.09 -0.09 87 1 -0.02 -0.15 -0.30 0.13 -0.21 0.42 0.12 -0.18 0.44 88 1 0.13 0.16 0.25 -0.31 -0.36 -0.11 -0.31 -0.27 -0.01 89 6 -0.02 0.03 -0.05 0.03 -0.03 0.04 -0.04 0.00 -0.04 90 1 -0.13 0.05 0.03 0.16 -0.06 -0.06 -0.17 0.03 0.06 91 1 0.12 0.02 -0.02 -0.12 -0.04 0.00 0.09 0.02 0.00 92 1 -0.05 0.01 -0.21 0.07 0.02 0.20 -0.08 -0.06 -0.18 93 19 -0.03 -0.03 0.00 -0.01 0.07 -0.01 0.05 0.00 0.13 31 32 33 A A A Frequencies -- 143.3195 146.0521 151.8466 Red. masses -- 4.8156 7.7075 4.9426 Frc consts -- 0.0583 0.0969 0.0671 IR Inten -- 4.0503 5.0165 2.7890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.05 -0.04 0.06 -0.01 0.06 0.02 2 6 0.01 -0.01 0.00 0.02 -0.04 0.01 -0.01 0.05 0.03 3 6 0.00 -0.01 -0.02 0.00 -0.04 -0.05 -0.01 0.03 0.05 4 6 -0.02 0.00 -0.01 -0.05 -0.01 -0.04 -0.01 -0.01 0.04 5 6 -0.02 0.01 0.01 -0.08 0.04 0.03 0.00 -0.03 0.02 6 1 0.01 -0.03 -0.02 0.03 -0.08 -0.06 -0.02 0.06 0.03 7 1 -0.03 -0.01 -0.03 -0.09 -0.02 -0.09 0.01 0.00 0.05 8 1 -0.04 0.04 0.01 -0.13 0.13 0.03 0.00 -0.10 0.02 9 1 -0.01 -0.01 -0.03 -0.04 -0.04 -0.09 0.05 0.05 0.09 10 8 0.01 -0.06 0.02 0.02 -0.18 0.07 -0.03 0.15 0.01 11 8 0.05 0.03 0.02 0.16 0.08 0.05 -0.04 -0.02 0.00 12 8 -0.01 -0.02 -0.04 -0.03 -0.05 -0.12 0.00 0.03 0.12 13 1 0.02 -0.03 -0.04 0.06 -0.09 -0.12 -0.04 0.09 0.13 14 8 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 -0.04 -0.01 0.02 15 1 -0.01 -0.01 -0.04 -0.01 -0.04 -0.11 -0.05 0.02 0.04 16 6 -0.01 0.01 0.00 -0.04 0.01 0.02 -0.01 0.03 0.04 17 8 0.04 -0.02 -0.03 0.02 0.00 0.00 0.03 -0.09 -0.02 18 8 -0.05 0.05 0.01 -0.09 0.03 -0.02 -0.02 0.07 0.09 19 6 0.01 0.01 0.00 0.05 -0.04 -0.05 -0.10 0.02 0.05 20 1 0.03 0.05 0.01 0.10 -0.09 0.01 -0.11 0.13 -0.01 21 1 -0.03 0.02 0.02 0.00 0.01 -0.06 -0.11 0.00 0.08 22 1 0.00 -0.01 0.00 0.08 -0.08 -0.14 -0.16 -0.01 0.13 23 6 -0.03 -0.02 -0.06 0.02 0.02 -0.04 -0.06 -0.01 -0.04 24 6 -0.02 0.00 -0.06 0.02 0.03 -0.01 0.00 -0.01 -0.07 25 6 -0.05 0.00 -0.01 0.01 0.03 0.03 0.00 -0.02 -0.04 26 6 -0.06 0.00 0.00 -0.01 0.04 0.06 0.00 -0.02 -0.06 27 6 -0.03 0.01 -0.01 0.03 0.04 0.02 -0.04 -0.02 0.00 28 1 -0.06 -0.02 -0.06 0.00 0.02 -0.04 -0.10 -0.01 -0.06 29 1 -0.05 0.03 0.01 0.03 0.04 0.04 -0.02 0.01 -0.03 30 1 -0.09 -0.02 0.01 -0.07 -0.02 0.07 0.05 0.05 -0.07 31 1 -0.06 0.01 0.02 -0.01 0.04 0.05 -0.06 -0.03 0.02 32 1 0.01 0.01 -0.06 0.02 0.07 -0.01 0.00 0.00 -0.07 33 8 -0.01 -0.02 -0.08 0.04 0.01 -0.05 -0.01 -0.02 -0.09 34 8 -0.01 -0.02 -0.07 0.01 -0.01 0.01 0.00 -0.01 -0.06 35 8 -0.09 -0.05 0.01 -0.01 0.03 0.02 0.00 -0.06 -0.01 36 1 -0.08 -0.03 0.00 -0.01 0.02 0.01 0.00 -0.04 0.02 37 8 -0.07 0.04 0.04 -0.02 0.11 0.15 0.02 -0.10 -0.14 38 1 -0.10 0.03 0.05 -0.08 0.10 0.16 0.09 -0.09 -0.15 39 6 -0.02 -0.01 -0.04 0.02 0.03 -0.02 -0.03 -0.01 -0.02 40 8 0.01 -0.04 -0.03 0.06 0.02 -0.04 -0.04 -0.05 0.02 41 8 -0.04 0.02 -0.01 -0.03 0.05 0.04 0.01 0.03 -0.05 42 6 0.00 -0.03 -0.08 -0.01 0.01 0.02 0.01 -0.01 -0.04 43 6 0.04 0.03 -0.06 -0.01 0.02 0.03 -0.01 0.03 0.00 44 6 0.03 0.00 -0.01 0.02 0.03 0.05 0.03 0.03 0.04 45 6 0.03 -0.02 0.00 0.05 0.01 0.04 0.07 0.00 0.03 46 6 0.01 -0.04 -0.05 0.03 -0.01 0.02 0.04 -0.02 -0.03 47 1 -0.04 -0.03 -0.12 -0.01 0.05 0.00 0.01 0.01 -0.05 48 1 0.01 0.02 0.01 0.02 0.03 0.06 0.02 0.05 0.07 49 1 0.03 -0.04 0.01 0.06 0.01 0.04 0.08 -0.03 0.05 50 1 0.03 -0.07 -0.05 0.04 -0.04 0.01 0.07 -0.07 -0.05 51 1 0.03 0.05 -0.06 -0.01 0.03 0.03 -0.03 0.05 -0.02 52 8 0.06 -0.01 -0.11 -0.01 0.01 0.02 0.02 0.01 -0.04 53 8 0.03 0.07 -0.05 0.00 0.02 0.02 -0.02 0.05 0.01 54 8 0.04 -0.06 -0.02 0.04 0.05 0.09 0.06 0.05 0.09 55 1 0.05 -0.06 -0.03 0.01 0.08 0.11 0.02 0.09 0.12 56 8 0.03 -0.01 0.02 0.06 0.00 0.04 0.07 0.01 0.07 57 1 0.04 -0.01 0.07 0.08 0.01 0.07 0.11 0.02 0.14 58 6 -0.04 0.00 -0.01 -0.08 0.00 0.06 -0.02 0.01 0.01 59 8 0.01 -0.02 0.02 -0.04 0.01 0.01 0.01 -0.01 0.04 60 8 -0.11 0.05 0.05 -0.19 0.00 0.17 -0.07 0.04 0.05 61 6 0.02 -0.04 0.04 -0.03 -0.02 0.01 0.01 -0.01 -0.02 62 1 -0.08 0.28 0.05 -0.03 0.00 0.01 -0.12 0.24 -0.03 63 1 0.09 -0.21 0.34 0.00 -0.04 0.04 0.08 -0.13 0.21 64 1 0.06 -0.20 -0.24 -0.04 -0.05 -0.01 0.08 -0.12 -0.27 65 6 0.00 -0.02 0.06 0.04 0.01 -0.04 0.00 -0.01 -0.03 66 6 0.02 0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 67 6 0.01 -0.01 0.04 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 68 6 0.03 -0.02 0.03 0.00 -0.01 0.02 -0.01 0.00 0.02 69 6 0.02 -0.01 -0.02 0.02 0.00 0.02 -0.01 0.00 0.01 70 1 -0.05 -0.08 0.07 0.08 0.03 -0.04 0.04 0.02 -0.03 71 1 -0.02 -0.01 0.04 0.02 -0.06 0.00 0.01 -0.06 -0.01 72 1 0.06 -0.04 0.03 0.01 0.01 0.02 -0.01 0.02 0.02 73 1 0.01 -0.04 -0.08 0.04 -0.01 0.02 0.00 -0.01 0.00 74 1 0.03 -0.07 -0.11 -0.03 0.02 0.05 -0.02 0.00 0.03 75 8 0.04 0.00 0.13 0.00 -0.01 -0.07 -0.02 -0.03 -0.07 76 8 -0.01 0.21 -0.07 0.01 -0.13 0.03 0.02 -0.13 0.02 77 1 -0.01 0.23 -0.11 0.01 -0.13 0.05 0.03 -0.15 0.03 78 8 0.02 -0.02 0.09 -0.02 -0.04 -0.08 0.00 -0.01 -0.07 79 1 0.13 0.04 0.04 -0.11 -0.05 -0.05 -0.07 -0.02 -0.05 80 8 0.02 -0.01 0.05 0.00 -0.03 0.03 -0.02 -0.01 0.04 81 1 0.03 0.02 0.05 -0.01 0.04 -0.03 -0.02 -0.01 0.04 82 6 0.01 -0.01 0.05 0.03 0.00 -0.04 0.00 -0.01 -0.03 83 8 0.01 -0.01 0.08 0.03 -0.01 -0.08 -0.01 0.01 -0.06 84 8 0.01 -0.01 0.01 0.04 0.00 0.02 0.03 -0.02 0.02 85 6 -0.01 0.01 -0.06 0.05 -0.04 0.05 0.03 0.03 0.04 86 1 -0.14 -0.04 0.00 0.18 0.03 -0.02 0.14 0.06 -0.01 87 1 -0.04 0.02 -0.23 0.09 -0.06 0.23 0.03 0.04 0.16 88 1 0.15 0.06 -0.05 -0.12 -0.09 0.03 -0.06 0.00 0.03 89 6 0.01 -0.03 0.03 0.00 0.03 0.04 0.05 -0.03 0.02 90 1 -0.04 -0.06 0.10 -0.14 0.02 0.19 0.17 -0.07 -0.06 91 1 0.08 0.02 0.06 0.15 0.13 0.10 -0.05 -0.07 -0.01 92 1 0.00 -0.05 -0.03 -0.04 -0.06 -0.10 0.09 0.06 0.13 93 19 0.05 0.05 0.06 -0.03 0.01 -0.20 0.04 0.05 -0.03 34 35 36 A A A Frequencies -- 158.3753 162.4202 169.4983 Red. masses -- 7.1108 1.7510 4.8820 Frc consts -- 0.1051 0.0272 0.0826 IR Inten -- 7.8686 8.1035 4.2820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.08 0.00 0.00 0.00 -0.02 0.00 0.02 2 6 0.03 0.03 0.05 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 -0.06 -0.02 0.05 0.00 0.00 0.00 -0.02 0.01 0.02 6 1 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 8 1 -0.09 -0.06 0.05 0.00 0.00 0.00 -0.02 0.02 0.02 9 1 0.06 0.02 0.08 0.00 0.00 0.00 -0.02 0.01 -0.02 10 8 -0.03 0.10 0.08 0.00 0.00 0.00 -0.01 -0.01 0.02 11 8 0.05 0.00 0.04 0.00 0.00 0.00 0.02 0.03 0.01 12 8 0.02 0.01 0.06 0.00 0.00 0.01 -0.02 0.01 0.02 13 1 0.03 0.04 0.07 0.01 0.00 0.01 -0.04 0.02 0.02 14 8 -0.07 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.07 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 -0.03 0.05 0.07 0.00 0.01 0.00 -0.01 0.01 0.00 17 8 0.06 -0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 18 8 -0.07 0.12 0.10 -0.01 0.01 0.00 -0.01 0.00 -0.01 19 6 -0.07 -0.01 0.02 0.00 0.00 0.00 0.04 0.00 0.00 20 1 -0.05 0.08 0.00 0.00 0.01 0.00 0.08 -0.01 0.04 21 1 -0.11 0.00 0.04 0.00 0.00 0.00 0.00 0.02 0.01 22 1 -0.12 -0.07 0.05 0.00 0.00 0.00 0.06 -0.02 -0.05 23 6 0.02 -0.02 0.03 -0.03 0.01 -0.04 0.01 -0.04 -0.01 24 6 -0.02 -0.03 0.05 0.01 0.03 -0.04 -0.04 -0.03 0.01 25 6 0.01 -0.03 -0.01 0.01 0.02 0.00 -0.06 -0.02 -0.01 26 6 0.03 -0.01 -0.05 0.01 -0.01 0.00 -0.06 0.01 -0.03 27 6 0.02 -0.01 0.03 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 28 1 0.03 -0.03 0.04 -0.06 0.01 -0.05 0.02 -0.09 0.02 29 1 -0.02 -0.06 -0.04 0.02 0.04 0.02 -0.09 -0.02 -0.02 30 1 0.10 0.08 -0.06 0.00 -0.01 0.00 -0.03 0.03 -0.03 31 1 0.01 0.01 0.04 -0.04 -0.03 0.01 -0.02 0.04 0.00 32 1 -0.07 -0.05 0.05 0.01 0.06 -0.04 -0.04 -0.05 0.01 33 8 0.00 -0.03 0.05 0.00 0.01 -0.07 -0.04 -0.03 0.04 34 8 -0.01 0.00 0.08 0.01 0.02 -0.03 -0.02 -0.01 0.02 35 8 0.04 0.00 -0.02 0.01 -0.01 0.02 -0.07 -0.02 -0.01 36 1 0.03 -0.02 -0.02 0.01 0.01 0.02 -0.06 0.00 -0.02 37 8 0.02 -0.07 -0.17 0.02 -0.03 0.01 -0.10 0.04 -0.09 38 1 0.08 -0.06 -0.21 0.05 -0.03 0.03 -0.12 0.04 -0.10 39 6 0.03 -0.03 0.01 -0.03 0.01 -0.02 0.04 -0.06 -0.04 40 8 0.04 -0.02 0.00 -0.03 -0.01 0.01 0.11 -0.07 -0.10 41 8 0.02 -0.04 0.02 -0.01 0.04 -0.03 -0.03 -0.05 0.03 42 6 -0.03 0.02 0.04 0.01 0.00 0.00 0.02 0.04 0.03 43 6 0.04 -0.01 0.00 0.01 -0.02 0.00 0.06 0.02 0.00 44 6 -0.02 -0.02 -0.03 0.02 -0.02 -0.01 0.04 0.02 0.01 45 6 -0.06 0.02 -0.02 0.01 -0.01 -0.01 0.02 0.04 0.02 46 6 -0.05 0.03 0.06 0.02 0.00 -0.02 0.01 0.03 0.04 47 1 -0.04 -0.01 0.04 0.02 0.03 0.00 0.01 0.01 0.02 48 1 -0.03 -0.02 -0.04 0.01 -0.02 -0.01 0.01 0.03 0.02 49 1 -0.08 0.07 -0.04 0.01 -0.02 -0.01 0.00 0.04 0.01 50 1 -0.08 0.06 0.07 0.03 0.00 -0.03 0.03 0.03 0.02 51 1 0.06 -0.01 0.02 0.01 -0.04 0.00 0.05 0.02 -0.01 52 8 0.00 0.01 0.03 0.00 -0.02 0.02 0.06 0.04 0.01 53 8 0.05 -0.01 -0.03 0.01 -0.02 0.00 0.06 0.00 0.01 54 8 -0.04 -0.07 -0.07 0.02 -0.02 -0.01 0.06 -0.03 0.02 55 1 0.01 -0.12 -0.10 0.02 -0.03 0.00 0.07 -0.05 0.03 56 8 -0.04 -0.01 -0.07 0.00 0.00 0.00 0.03 0.04 0.04 57 1 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.04 0.05 0.06 58 6 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.03 0.03 -0.01 59 8 -0.01 0.03 -0.06 -0.03 0.01 -0.03 0.02 0.05 -0.09 60 8 0.03 -0.02 -0.02 -0.06 -0.03 0.06 0.03 -0.03 0.00 61 6 -0.01 0.03 0.06 -0.02 -0.02 0.09 0.00 0.10 0.02 62 1 0.15 -0.19 0.07 0.23 -0.49 0.10 0.09 0.07 0.04 63 1 -0.10 0.15 -0.15 -0.15 0.23 -0.35 -0.09 0.13 -0.03 64 1 -0.09 0.14 0.30 -0.16 0.20 0.57 -0.02 0.15 0.11 65 6 0.03 0.01 0.03 0.00 0.01 0.00 0.01 0.06 -0.01 66 6 0.00 0.03 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 67 6 0.01 -0.01 0.04 0.00 0.00 -0.01 -0.02 0.00 -0.03 68 6 0.03 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 69 6 0.05 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 70 1 0.00 -0.05 0.03 0.00 0.01 0.00 -0.01 0.17 -0.02 71 1 -0.02 0.01 0.03 0.00 0.01 -0.01 -0.02 0.01 -0.03 72 1 0.04 -0.06 0.01 -0.01 0.00 -0.01 -0.06 0.00 -0.04 73 1 0.06 -0.02 -0.03 0.00 0.01 0.01 0.04 0.02 0.01 74 1 -0.01 -0.02 -0.06 0.00 0.01 0.00 -0.04 0.05 0.03 75 8 0.04 0.04 0.09 0.00 0.01 0.00 -0.02 0.00 -0.13 76 8 -0.02 0.17 -0.04 -0.01 0.00 0.00 0.03 -0.16 0.01 77 1 -0.04 0.21 -0.07 -0.01 0.01 0.00 0.04 -0.18 0.03 78 8 -0.02 -0.05 0.10 0.00 0.00 -0.01 -0.03 -0.01 -0.02 79 1 0.04 -0.03 0.08 0.00 0.00 -0.01 -0.08 -0.06 0.02 80 8 0.03 -0.02 -0.01 0.00 0.00 -0.03 0.00 -0.04 -0.08 81 1 0.03 0.05 -0.06 0.00 -0.03 0.00 -0.01 -0.10 -0.04 82 6 0.04 0.01 0.01 0.00 0.01 0.00 0.01 0.04 0.08 83 8 0.06 -0.03 0.03 0.00 0.00 0.01 0.04 0.00 0.17 84 8 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.04 0.02 85 6 0.01 -0.08 -0.03 0.00 -0.01 0.00 -0.04 -0.03 -0.11 86 1 -0.07 -0.08 -0.01 -0.02 -0.01 0.00 -0.29 0.00 -0.09 87 1 0.03 -0.12 -0.08 0.00 -0.01 -0.02 -0.05 -0.06 -0.30 88 1 0.03 -0.07 -0.03 0.00 -0.01 0.00 0.13 -0.07 -0.17 89 6 0.00 -0.02 0.03 0.03 0.00 0.01 -0.05 -0.07 0.07 90 1 -0.03 -0.02 0.05 0.09 -0.04 -0.02 -0.21 -0.07 0.22 91 1 0.00 0.01 0.03 0.00 -0.03 0.00 0.04 0.13 0.13 92 1 -0.01 -0.06 0.02 0.06 0.06 0.05 -0.11 -0.24 -0.01 93 19 -0.02 0.02 -0.22 0.03 0.01 0.04 0.02 0.01 0.05 37 38 39 A A A Frequencies -- 172.4302 174.8696 179.5362 Red. masses -- 3.1372 4.7131 4.6297 Frc consts -- 0.0550 0.0849 0.0879 IR Inten -- 0.8566 7.3662 0.6159 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.03 0.02 0.06 2 6 0.00 -0.01 -0.01 -0.05 0.06 0.02 0.00 0.03 0.04 3 6 0.01 -0.01 0.00 -0.05 0.05 0.03 -0.03 0.04 -0.02 4 6 0.01 -0.01 0.00 -0.03 0.03 0.03 -0.03 0.04 -0.02 5 6 0.02 -0.01 -0.01 -0.04 0.05 0.05 -0.05 0.03 0.04 6 1 0.01 0.00 0.00 -0.05 0.04 0.04 0.00 -0.01 -0.01 7 1 0.02 0.01 0.00 -0.06 -0.02 0.04 -0.07 -0.02 -0.01 8 1 0.02 -0.01 -0.01 -0.03 0.03 0.05 -0.07 0.01 0.04 9 1 0.00 -0.01 -0.01 -0.07 0.06 0.01 -0.02 0.03 0.06 10 8 0.01 -0.01 -0.02 -0.05 0.03 0.04 -0.02 0.03 0.06 11 8 -0.02 0.00 -0.01 0.03 0.05 0.02 0.04 0.01 0.03 12 8 0.01 -0.01 0.01 -0.11 0.05 0.07 -0.09 0.03 -0.10 13 1 0.00 -0.01 0.01 -0.17 0.09 0.07 -0.06 -0.01 -0.10 14 8 -0.01 0.00 0.02 0.04 0.01 0.01 0.03 0.01 -0.12 15 1 -0.01 0.01 0.03 0.04 -0.04 0.02 0.04 -0.02 -0.18 16 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.02 0.03 17 8 -0.01 -0.01 0.00 0.00 0.04 0.02 0.04 0.03 0.04 18 8 0.00 0.02 0.02 0.02 -0.12 -0.09 0.01 -0.07 -0.03 19 6 -0.04 0.01 0.00 0.11 -0.02 0.00 0.15 -0.02 0.04 20 1 -0.08 0.02 -0.04 0.23 -0.07 0.14 0.32 -0.07 0.20 21 1 0.00 -0.02 -0.01 -0.01 0.05 0.03 -0.02 0.06 0.08 22 1 -0.06 0.02 0.06 0.17 -0.07 -0.18 0.22 -0.10 -0.18 23 6 0.03 -0.01 0.05 0.04 -0.03 -0.04 0.01 0.01 0.04 24 6 0.01 -0.05 0.01 0.02 0.01 -0.01 0.00 -0.03 0.01 25 6 -0.04 -0.02 -0.01 0.05 0.01 -0.01 0.02 -0.03 -0.02 26 6 -0.04 0.01 0.00 0.06 0.01 -0.02 0.02 -0.01 -0.01 27 6 0.00 0.01 0.00 0.02 0.01 0.02 0.02 -0.01 0.03 28 1 0.08 -0.03 0.07 -0.01 -0.08 -0.03 -0.01 0.05 0.02 29 1 -0.05 -0.03 -0.01 0.05 0.00 -0.02 0.02 -0.05 -0.03 30 1 -0.05 -0.01 0.00 0.10 0.08 -0.03 0.03 0.03 -0.02 31 1 0.03 0.04 -0.02 0.02 0.00 0.03 0.01 -0.01 0.04 32 1 0.06 -0.11 0.03 -0.02 0.04 -0.02 -0.02 -0.04 0.01 33 8 -0.04 -0.01 0.11 0.07 -0.01 -0.07 0.03 -0.02 0.01 34 8 0.01 -0.03 -0.06 0.02 0.00 0.03 -0.01 -0.04 0.02 35 8 -0.05 -0.03 -0.02 0.06 0.03 -0.02 0.03 -0.01 -0.04 36 1 -0.05 -0.02 -0.02 0.05 0.00 -0.01 0.01 -0.03 -0.03 37 8 -0.06 0.06 0.02 0.08 -0.08 -0.10 0.03 -0.05 -0.04 38 1 -0.12 0.06 0.01 0.16 -0.06 -0.13 0.05 -0.04 -0.07 39 6 0.04 -0.02 0.02 0.07 -0.03 -0.07 -0.03 0.01 0.07 40 8 0.05 0.00 -0.02 0.16 -0.04 -0.15 -0.12 0.03 0.12 41 8 0.01 -0.05 0.04 -0.02 -0.03 0.01 0.02 -0.02 0.01 42 6 0.01 0.00 -0.06 -0.03 0.00 0.00 -0.06 -0.01 -0.03 43 6 -0.01 0.04 -0.03 -0.02 0.01 0.00 -0.02 0.06 -0.03 44 6 0.01 0.02 0.02 -0.02 0.00 0.01 -0.02 0.03 0.03 45 6 0.03 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 46 6 0.02 -0.02 -0.05 -0.01 0.00 0.01 -0.03 -0.02 0.00 47 1 0.01 0.00 -0.06 -0.03 0.01 -0.01 -0.05 -0.01 -0.02 48 1 -0.01 0.05 0.05 -0.02 0.01 0.01 -0.06 0.06 0.07 49 1 0.03 -0.09 0.05 -0.02 -0.01 0.01 0.00 -0.02 0.03 50 1 0.04 -0.05 -0.06 -0.03 0.00 0.03 -0.04 -0.06 0.01 51 1 -0.01 0.06 -0.03 -0.02 0.01 0.00 0.01 0.07 0.01 52 8 0.00 0.01 -0.06 -0.02 0.00 0.00 -0.08 0.02 -0.03 53 8 -0.02 0.08 -0.04 -0.02 0.01 -0.01 -0.01 0.11 -0.08 54 8 0.04 -0.01 0.05 -0.02 -0.01 0.01 0.01 -0.02 0.06 55 1 0.02 0.01 0.05 -0.02 -0.01 0.01 -0.02 0.01 0.07 56 8 0.00 0.04 0.11 -0.02 0.00 0.01 0.02 0.00 0.06 57 1 0.01 0.03 0.21 -0.02 0.00 0.01 0.04 0.01 0.09 58 6 0.03 0.03 -0.03 -0.04 0.01 0.01 -0.03 0.02 -0.03 59 8 0.02 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 0.05 60 8 0.05 0.08 -0.06 -0.05 0.02 0.02 0.02 0.09 -0.08 61 6 0.01 0.05 0.06 0.00 -0.03 0.01 0.02 -0.06 0.05 62 1 0.16 -0.33 0.05 0.01 -0.05 0.02 0.07 -0.19 0.04 63 1 -0.11 0.26 -0.31 0.02 -0.03 0.01 0.03 0.00 -0.07 64 1 -0.05 0.26 0.42 -0.02 -0.04 0.03 -0.02 -0.02 0.15 65 6 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.01 66 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.02 67 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 68 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 69 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.06 70 1 -0.01 -0.09 0.00 -0.01 -0.10 0.01 -0.05 0.02 -0.01 71 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 72 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.02 73 1 -0.04 -0.04 -0.07 -0.05 -0.02 -0.02 0.01 -0.03 -0.12 74 1 0.02 -0.05 -0.03 0.03 -0.04 -0.03 0.00 -0.01 -0.01 75 8 0.01 -0.04 0.04 0.00 -0.02 0.06 0.01 -0.01 -0.02 76 8 0.00 0.03 -0.02 -0.02 0.06 -0.02 0.00 -0.05 -0.01 77 1 0.00 0.02 -0.03 -0.01 0.06 -0.03 0.00 -0.05 0.00 78 8 0.02 0.00 -0.03 0.02 0.02 0.01 0.00 -0.02 -0.02 79 1 0.03 0.02 -0.04 0.07 0.04 -0.01 -0.02 -0.02 -0.02 80 8 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.03 -0.01 81 1 -0.01 0.03 0.01 -0.01 -0.02 0.00 0.00 -0.04 -0.01 82 6 -0.01 -0.04 -0.03 -0.03 -0.04 -0.05 0.01 -0.01 0.06 83 8 -0.04 0.00 -0.08 -0.05 0.00 -0.11 0.02 -0.01 0.10 84 8 0.02 -0.05 0.01 0.01 -0.04 -0.02 0.01 -0.01 0.05 85 6 0.03 0.06 0.05 0.02 0.05 0.07 -0.01 0.01 -0.07 86 1 0.17 0.04 0.03 0.18 0.02 0.06 -0.12 0.06 -0.08 87 1 0.01 0.10 0.15 0.00 0.09 0.18 -0.02 0.02 -0.14 88 1 -0.03 0.07 0.07 -0.07 0.08 0.11 0.10 -0.03 -0.12 89 6 -0.04 0.00 0.00 -0.07 -0.04 0.08 0.03 0.02 -0.09 90 1 -0.11 0.03 0.04 -0.25 -0.04 0.26 0.15 0.05 -0.23 91 1 -0.02 0.04 0.02 0.02 0.21 0.16 -0.02 -0.19 -0.15 92 1 -0.07 -0.09 -0.03 -0.14 -0.27 0.00 0.07 0.18 -0.05 93 19 -0.01 -0.01 -0.03 -0.01 0.00 0.05 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 182.6907 193.1997 208.5093 Red. masses -- 5.2453 6.0974 2.8794 Frc consts -- 0.1031 0.1341 0.0738 IR Inten -- 5.4103 2.7559 2.5529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 -0.02 0.01 0.03 -0.04 0.00 2 6 -0.01 -0.02 -0.02 -0.02 0.03 0.01 -0.02 0.02 0.00 3 6 0.01 -0.03 0.03 -0.02 0.04 0.00 -0.01 0.03 0.00 4 6 0.01 -0.04 0.03 0.00 0.03 0.00 0.02 0.02 0.01 5 6 0.02 -0.02 -0.02 0.01 0.00 0.01 0.02 0.00 0.00 6 1 -0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 7 1 0.04 0.01 0.01 0.00 0.00 0.03 0.02 0.01 0.03 8 1 0.05 0.01 -0.03 0.01 -0.01 0.01 0.02 0.00 0.00 9 1 0.01 -0.02 -0.03 -0.05 0.03 0.01 -0.06 0.01 -0.02 10 8 0.00 -0.01 -0.05 0.00 -0.01 0.01 0.01 -0.05 0.00 11 8 -0.03 -0.02 -0.02 -0.02 0.02 0.00 0.01 0.03 0.01 12 8 0.07 -0.02 0.12 -0.09 0.03 -0.03 -0.06 0.02 -0.02 13 1 0.04 0.04 0.14 -0.13 0.01 -0.05 -0.09 0.01 -0.03 14 8 -0.02 -0.02 0.12 0.02 0.02 -0.05 0.03 0.02 -0.02 15 1 -0.04 0.00 0.19 0.03 0.01 -0.08 0.03 0.01 -0.01 16 6 -0.01 0.02 -0.04 0.02 -0.03 0.02 0.02 -0.02 0.00 17 8 -0.04 -0.01 -0.05 0.01 -0.01 0.03 0.02 -0.01 0.01 18 8 -0.01 0.03 -0.02 0.01 -0.02 0.03 0.01 0.00 0.01 19 6 -0.13 0.02 -0.06 0.04 -0.01 0.06 0.00 -0.01 0.00 20 1 -0.28 0.05 -0.20 0.13 -0.01 0.12 -0.35 -0.05 -0.30 21 1 0.01 -0.05 -0.10 -0.04 0.02 0.09 0.39 -0.22 -0.10 22 1 -0.20 0.09 0.13 0.07 -0.05 -0.03 -0.05 0.24 0.37 23 6 0.05 0.02 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 24 6 0.03 0.02 0.00 0.05 0.00 -0.03 -0.03 0.01 0.04 25 6 0.06 0.02 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 26 6 0.06 0.01 0.02 0.02 0.00 0.01 -0.01 0.01 0.00 27 6 0.05 0.01 0.00 -0.02 0.00 0.01 -0.01 0.01 0.01 28 1 0.01 0.02 -0.03 0.04 -0.05 0.06 -0.02 -0.01 -0.01 29 1 0.08 0.01 0.00 0.01 0.03 0.02 0.00 -0.02 -0.01 30 1 0.03 -0.02 0.02 0.03 0.03 0.00 0.01 0.03 0.00 31 1 0.07 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.01 0.01 32 1 0.00 0.06 -0.01 0.16 -0.07 0.00 -0.08 0.03 0.02 33 8 0.10 0.01 -0.06 -0.07 0.03 0.10 0.00 -0.01 -0.02 34 8 0.01 -0.02 0.03 0.05 0.02 -0.17 -0.02 0.02 0.10 35 8 0.07 0.04 -0.01 -0.02 -0.04 0.02 0.01 0.05 -0.02 36 1 0.05 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 37 8 0.08 0.01 0.07 0.05 -0.07 -0.01 -0.02 -0.01 -0.04 38 1 0.08 0.01 0.08 0.12 -0.06 -0.01 -0.02 0.00 -0.07 39 6 0.06 0.03 -0.03 0.02 -0.02 -0.02 -0.01 -0.01 0.00 40 8 0.09 0.05 -0.08 0.06 -0.03 -0.05 -0.02 -0.02 0.01 41 8 0.02 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 42 6 -0.08 -0.02 -0.03 0.08 -0.04 -0.11 -0.03 -0.02 0.00 43 6 -0.04 0.04 -0.02 -0.06 -0.05 0.00 0.06 0.02 -0.03 44 6 -0.05 0.01 0.02 -0.05 -0.04 -0.02 0.04 0.01 -0.02 45 6 -0.03 -0.01 0.01 -0.02 -0.07 -0.06 0.00 0.02 0.01 46 6 -0.04 -0.03 0.00 0.05 -0.03 -0.16 -0.04 0.01 0.08 47 1 -0.07 0.00 -0.02 0.08 -0.01 -0.11 -0.09 -0.07 -0.06 48 1 -0.07 0.04 0.04 0.02 -0.07 -0.06 0.04 0.01 -0.02 49 1 -0.02 -0.02 0.01 0.03 -0.16 -0.01 -0.03 0.11 -0.03 50 1 -0.07 -0.05 0.02 0.07 -0.02 -0.17 -0.07 0.00 0.11 51 1 0.01 0.05 0.03 -0.11 0.01 -0.03 0.03 0.03 -0.05 52 8 -0.11 0.00 -0.02 0.05 -0.06 -0.08 0.09 0.01 -0.06 53 8 -0.01 0.10 -0.09 -0.07 -0.06 0.05 0.02 0.05 0.00 54 8 -0.04 -0.02 0.03 -0.10 0.07 -0.07 0.02 -0.05 -0.07 55 1 -0.06 0.02 0.02 -0.12 0.14 -0.09 0.07 -0.10 -0.11 56 8 -0.02 -0.02 0.01 -0.13 0.00 -0.04 0.06 -0.04 -0.06 57 1 -0.02 -0.02 0.00 -0.18 -0.04 0.02 0.09 -0.01 -0.13 58 6 -0.07 0.01 -0.01 0.03 -0.02 -0.02 -0.01 -0.02 0.00 59 8 -0.03 -0.03 0.08 0.00 -0.05 0.07 0.00 -0.02 0.01 60 8 -0.04 0.08 -0.05 -0.01 0.01 0.00 0.01 -0.01 -0.03 61 6 0.01 -0.13 0.04 -0.02 0.00 -0.01 0.01 -0.06 0.05 62 1 0.01 -0.21 0.03 -0.04 -0.11 -0.03 0.06 -0.14 0.05 63 1 0.08 -0.10 -0.02 -0.05 0.06 -0.12 0.01 -0.02 -0.02 64 1 -0.04 -0.14 0.08 0.01 0.08 0.07 -0.03 -0.04 0.13 65 6 0.01 0.02 -0.02 0.02 0.06 -0.01 -0.02 0.00 0.01 66 6 0.00 0.00 -0.01 0.01 0.05 0.05 0.00 -0.01 0.01 67 6 0.00 -0.01 -0.02 0.02 0.02 0.03 0.00 0.00 0.01 68 6 0.02 -0.01 -0.01 0.04 0.05 0.09 0.00 0.02 0.05 69 6 0.02 0.01 -0.07 0.00 0.02 0.05 -0.01 0.02 0.01 70 1 -0.06 0.04 -0.02 0.02 0.09 -0.01 0.00 0.02 0.00 71 1 0.01 -0.01 -0.02 0.07 -0.04 0.04 0.01 -0.03 0.02 72 1 0.06 -0.02 -0.01 0.14 0.08 0.08 0.06 0.03 0.04 73 1 0.03 -0.02 -0.12 0.03 0.05 0.10 -0.02 0.00 -0.01 74 1 -0.01 0.02 0.02 -0.01 0.08 0.09 0.00 0.00 0.02 75 8 0.02 0.01 -0.03 0.01 0.06 -0.02 -0.01 -0.01 -0.02 76 8 -0.01 -0.05 0.01 0.03 -0.03 0.07 0.04 -0.04 0.02 77 1 -0.01 -0.06 0.03 0.03 -0.03 0.08 0.06 -0.07 0.01 78 8 -0.01 -0.02 -0.03 -0.01 0.02 -0.09 0.01 0.03 -0.06 79 1 -0.04 -0.03 -0.02 -0.11 0.04 -0.09 -0.04 0.04 -0.06 80 8 0.01 -0.02 0.04 0.03 0.03 0.23 -0.01 0.00 0.13 81 1 0.03 0.02 0.02 0.04 0.15 0.15 0.00 0.07 0.09 82 6 0.03 0.01 0.08 0.03 0.06 0.04 -0.04 0.00 0.00 83 8 0.05 -0.01 0.15 0.06 0.01 0.09 -0.05 0.01 -0.02 84 8 0.01 0.02 0.06 -0.01 0.06 0.02 -0.04 0.00 0.00 85 6 -0.01 -0.02 -0.10 -0.02 -0.06 -0.05 -0.02 0.04 0.02 86 1 -0.20 0.05 -0.11 -0.16 -0.02 -0.05 0.02 0.03 0.02 87 1 -0.02 -0.03 -0.22 0.01 -0.11 -0.12 -0.04 0.06 0.03 88 1 0.13 -0.08 -0.17 0.02 -0.09 -0.09 -0.03 0.05 0.03 89 6 -0.05 0.04 0.02 0.00 -0.02 0.05 0.01 -0.02 0.00 90 1 -0.15 0.06 0.09 -0.05 -0.04 0.11 0.03 -0.03 0.00 91 1 -0.03 0.15 0.05 0.01 0.08 0.08 0.02 -0.03 0.00 92 1 -0.09 -0.09 -0.02 -0.02 -0.09 0.05 0.02 0.01 0.00 93 19 -0.02 -0.01 -0.01 -0.02 0.02 -0.04 -0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 209.2467 210.5909 222.2877 Red. masses -- 1.6222 7.0331 5.1178 Frc consts -- 0.0418 0.1838 0.1490 IR Inten -- 2.4582 2.3649 1.7405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.04 0.05 0.01 -0.10 0.13 0.09 2 6 -0.01 0.02 0.01 0.02 0.01 0.01 0.08 -0.03 0.06 3 6 -0.01 0.02 0.01 0.00 -0.02 0.01 0.05 -0.07 -0.02 4 6 0.00 0.02 0.01 -0.03 -0.03 0.01 -0.07 -0.04 -0.02 5 6 0.00 0.00 0.01 -0.04 0.02 0.01 -0.11 0.05 0.06 6 1 -0.01 0.00 0.02 0.00 0.02 -0.03 0.05 -0.01 -0.08 7 1 0.00 0.00 0.02 -0.04 -0.02 -0.03 -0.12 -0.04 -0.09 8 1 0.00 0.01 0.01 -0.05 0.02 0.01 -0.15 0.00 0.06 9 1 -0.05 0.02 0.00 0.04 0.01 0.01 0.20 -0.03 0.08 10 8 0.01 -0.03 0.02 -0.03 0.05 0.02 -0.05 0.16 0.09 11 8 0.02 0.03 0.02 0.09 0.02 0.02 0.09 -0.03 0.06 12 8 -0.07 0.02 -0.01 0.02 -0.01 0.10 0.19 -0.06 -0.02 13 1 -0.08 0.01 -0.02 0.05 0.06 0.12 0.38 -0.09 0.00 14 8 0.01 0.01 -0.03 -0.02 -0.02 0.07 -0.03 -0.04 0.02 15 1 0.01 0.01 -0.04 -0.02 -0.03 0.09 -0.01 -0.08 -0.06 16 6 0.01 0.00 0.00 -0.02 0.00 -0.04 -0.03 0.03 -0.02 17 8 0.03 0.00 0.00 -0.02 0.02 -0.04 0.04 0.02 -0.05 18 8 0.00 0.01 0.00 0.01 -0.08 -0.12 0.01 -0.13 -0.17 19 6 0.00 0.00 -0.03 -0.04 0.01 -0.08 0.01 0.00 -0.11 20 1 -0.42 -0.06 -0.38 -0.08 -0.01 -0.10 -0.24 -0.07 -0.30 21 1 0.47 -0.24 -0.15 0.00 0.02 -0.11 0.28 -0.10 -0.22 22 1 -0.07 0.29 0.42 -0.06 0.01 -0.05 -0.04 0.14 0.13 23 6 0.00 0.00 0.01 0.09 -0.01 0.00 -0.02 0.00 0.00 24 6 0.02 -0.01 -0.02 0.05 -0.09 -0.05 -0.02 0.03 0.02 25 6 0.01 0.00 0.00 0.01 -0.09 -0.04 -0.02 0.02 0.01 26 6 0.01 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 27 6 0.00 0.00 0.02 0.09 0.01 0.02 -0.01 -0.01 0.01 28 1 0.00 -0.01 0.01 -0.01 0.06 -0.06 0.03 -0.02 0.03 29 1 0.01 0.00 0.00 0.01 -0.05 -0.02 -0.02 0.01 0.00 30 1 0.01 0.03 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 31 1 0.00 0.00 0.02 0.11 0.04 0.02 -0.05 0.01 0.05 32 1 0.04 -0.02 -0.01 -0.03 -0.04 -0.07 0.02 0.00 0.03 33 8 0.01 0.00 0.00 0.20 -0.11 -0.14 -0.08 0.04 0.08 34 8 0.01 -0.02 -0.04 0.03 -0.10 0.02 -0.01 0.05 -0.03 35 8 -0.01 -0.02 0.00 -0.06 -0.15 -0.03 0.00 0.04 0.01 36 1 0.00 -0.01 -0.01 -0.03 -0.11 -0.06 0.00 0.03 0.02 37 8 0.02 -0.03 -0.01 -0.02 0.08 -0.01 -0.03 0.02 -0.02 38 1 0.05 -0.02 -0.02 -0.10 0.08 -0.01 -0.05 0.02 -0.04 39 6 0.00 -0.01 0.01 0.04 -0.01 0.09 -0.02 -0.01 -0.02 40 8 0.00 0.00 0.01 -0.06 0.06 0.12 -0.01 -0.03 -0.01 41 8 0.00 -0.01 0.01 0.03 -0.05 0.08 -0.02 0.00 -0.02 42 6 0.01 0.01 0.00 0.00 0.02 -0.01 0.02 -0.02 -0.04 43 6 -0.03 -0.01 0.02 0.01 -0.02 -0.01 -0.02 0.01 0.00 44 6 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.01 0.01 0.01 45 6 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.00 0.01 -0.01 46 6 0.02 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 -0.02 47 1 0.04 0.04 0.03 -0.03 0.01 -0.05 0.00 -0.04 -0.07 48 1 -0.02 0.00 0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 49 1 0.01 -0.06 0.02 -0.04 -0.10 0.01 0.02 0.03 0.00 50 1 0.03 0.00 -0.05 -0.01 0.02 0.01 0.01 -0.01 -0.02 51 1 -0.01 -0.02 0.03 -0.03 0.00 -0.04 -0.05 0.05 -0.02 52 8 -0.05 0.00 0.03 0.08 0.01 -0.03 0.06 -0.01 -0.06 53 8 -0.01 -0.02 0.00 -0.01 -0.06 0.05 -0.03 0.00 0.02 54 8 -0.01 0.02 0.04 -0.06 -0.07 -0.09 -0.01 0.07 0.03 55 1 -0.03 0.04 0.05 0.00 -0.10 -0.14 -0.05 0.13 0.05 56 8 -0.03 0.02 0.03 -0.09 0.02 0.05 0.00 -0.01 -0.04 57 1 -0.05 0.01 0.08 -0.12 -0.01 0.07 0.01 0.00 -0.04 58 6 0.01 0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 -0.01 59 8 0.00 0.02 -0.01 0.03 0.08 -0.12 -0.01 -0.04 0.05 60 8 -0.01 0.00 0.01 -0.08 0.05 0.07 0.02 -0.01 -0.03 61 6 -0.01 0.03 -0.02 0.00 0.17 -0.01 0.00 -0.07 0.02 62 1 -0.03 0.08 -0.02 0.07 0.20 0.01 0.00 -0.13 0.01 63 1 0.00 0.01 0.01 -0.10 0.17 -0.01 0.02 -0.04 -0.03 64 1 0.02 0.02 -0.06 0.01 0.21 0.03 -0.01 -0.05 0.06 65 6 0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 66 6 0.00 0.00 -0.01 0.01 0.02 0.03 0.00 0.00 0.01 67 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.01 0.00 0.01 68 6 0.00 -0.01 -0.03 0.01 0.03 0.06 0.00 0.00 0.02 69 6 0.01 -0.01 -0.01 -0.01 0.01 0.04 0.00 0.00 0.02 70 1 0.00 -0.01 0.00 0.02 0.04 0.00 0.01 0.01 0.00 71 1 -0.01 0.02 -0.01 0.04 -0.02 0.03 0.02 -0.02 0.01 72 1 -0.03 -0.02 -0.02 0.06 0.05 0.05 -0.02 0.01 0.02 73 1 0.01 0.00 0.00 -0.01 0.03 0.08 0.00 0.01 0.03 74 1 0.00 0.00 -0.01 0.00 0.03 0.03 0.00 0.00 0.00 75 8 0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 76 8 -0.02 0.02 -0.01 0.04 -0.01 0.04 0.02 0.00 0.01 77 1 -0.03 0.03 0.00 0.05 -0.02 0.02 0.02 0.00 0.00 78 8 0.00 -0.01 0.03 0.00 0.03 -0.06 0.00 0.00 -0.02 79 1 0.03 -0.02 0.03 -0.05 0.05 -0.06 -0.01 0.02 -0.03 80 8 0.00 0.00 -0.07 0.01 0.01 0.13 0.02 -0.02 -0.02 81 1 0.00 -0.03 -0.04 0.00 0.06 0.08 -0.02 -0.06 -0.02 82 6 0.02 0.00 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 83 8 0.02 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 84 8 0.02 0.00 0.00 -0.03 0.02 -0.01 0.00 0.01 0.00 85 6 0.01 -0.02 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 86 1 -0.01 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 87 1 0.02 -0.03 -0.02 -0.02 0.00 0.01 0.00 -0.01 0.01 88 1 0.01 -0.02 -0.01 -0.04 0.01 0.02 -0.01 0.00 0.01 89 6 0.00 0.00 -0.01 -0.04 0.02 -0.13 0.03 -0.02 0.04 90 1 0.00 0.00 -0.01 -0.03 0.13 -0.24 0.04 -0.06 0.06 91 1 0.00 -0.02 -0.01 -0.06 -0.18 -0.18 0.03 0.01 0.05 92 1 0.00 0.00 -0.01 -0.04 0.07 -0.17 0.03 0.00 0.05 93 19 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.03 46 47 48 A A A Frequencies -- 234.1307 239.3420 247.6639 Red. masses -- 5.6165 6.0861 5.4992 Frc consts -- 0.1814 0.2054 0.1987 IR Inten -- 2.5667 12.6331 6.9426 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.01 2 6 0.03 0.07 -0.06 -0.05 -0.04 0.02 -0.01 0.00 -0.01 3 6 0.01 0.00 -0.02 -0.02 0.02 0.01 0.00 0.00 0.00 4 6 0.02 -0.03 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 5 6 0.03 -0.02 -0.04 0.01 0.00 0.01 0.01 -0.01 -0.01 6 1 0.04 -0.01 -0.04 -0.05 0.02 0.05 0.00 0.00 0.00 7 1 0.06 0.03 -0.03 0.00 0.00 0.04 0.01 0.00 0.00 8 1 0.04 0.04 -0.05 0.02 -0.02 0.01 0.01 0.01 -0.01 9 1 -0.04 0.06 -0.16 -0.04 -0.04 0.08 -0.02 0.00 -0.01 10 8 0.06 -0.09 -0.03 -0.03 0.01 -0.01 0.01 -0.03 0.00 11 8 0.14 0.16 -0.02 -0.11 -0.10 -0.01 0.00 0.00 0.00 12 8 -0.10 0.00 0.12 0.01 0.02 -0.06 -0.02 0.00 0.01 13 1 -0.17 0.13 0.14 0.00 -0.05 -0.08 -0.05 0.01 0.01 14 8 -0.04 0.00 0.07 0.04 0.01 -0.04 -0.01 0.00 -0.01 15 1 -0.07 0.05 0.16 0.04 -0.01 -0.05 -0.02 0.01 0.00 16 6 0.01 0.01 -0.03 0.00 -0.01 0.02 0.00 0.02 0.00 17 8 -0.03 0.02 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 18 8 0.01 0.03 -0.02 -0.02 0.03 0.06 0.00 0.03 0.02 19 6 -0.07 0.02 -0.05 0.05 -0.01 0.06 0.00 0.00 0.00 20 1 0.09 0.05 0.08 -0.01 -0.02 0.01 0.01 0.01 0.00 21 1 -0.26 0.15 -0.03 0.13 -0.09 0.07 -0.01 0.01 0.00 22 1 -0.07 -0.13 -0.22 0.06 0.07 0.13 0.00 0.00 -0.01 23 6 0.05 -0.05 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 24 6 0.02 0.02 0.05 -0.03 -0.04 -0.01 0.00 -0.01 0.00 25 6 0.00 0.04 0.04 0.00 -0.06 -0.03 0.00 0.00 0.00 26 6 0.01 0.05 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 27 6 0.04 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 28 1 0.08 -0.05 0.00 -0.07 0.04 -0.02 0.01 0.00 0.00 29 1 0.01 0.00 0.02 -0.01 -0.05 -0.02 0.00 0.00 0.00 30 1 0.06 0.07 0.02 -0.03 -0.05 -0.01 0.00 0.00 0.00 31 1 0.03 0.04 -0.01 0.03 -0.02 -0.02 0.01 0.00 0.00 32 1 0.04 0.03 0.05 -0.13 -0.01 -0.03 0.00 -0.01 0.00 33 8 0.02 0.00 0.02 0.06 -0.05 -0.08 0.00 0.00 0.01 34 8 0.03 0.03 0.03 -0.01 0.02 0.11 0.00 0.00 -0.01 35 8 0.02 0.10 -0.01 -0.04 -0.10 -0.02 0.00 -0.01 0.00 36 1 0.01 0.06 -0.02 -0.03 -0.11 -0.03 0.01 0.00 0.00 37 8 -0.04 0.05 -0.08 -0.01 0.02 0.03 0.01 -0.01 0.01 38 1 -0.05 0.06 -0.12 -0.07 0.01 0.03 0.01 -0.01 0.01 39 6 -0.04 -0.09 0.03 0.05 0.05 0.01 0.01 0.00 0.00 40 8 -0.11 -0.11 0.10 0.07 0.08 -0.03 0.01 0.01 0.00 41 8 -0.07 -0.12 0.04 0.06 0.05 0.01 0.01 0.00 0.00 42 6 0.01 -0.02 -0.05 -0.02 -0.03 -0.06 -0.03 0.02 -0.01 43 6 -0.04 0.02 0.01 -0.05 0.04 0.01 0.00 -0.01 0.00 44 6 -0.04 0.02 0.04 -0.06 0.03 0.07 0.01 0.00 -0.01 45 6 -0.01 0.01 0.01 -0.03 0.01 0.04 0.00 0.02 -0.01 46 6 0.00 0.01 0.01 -0.04 0.00 0.08 -0.01 0.01 -0.01 47 1 -0.03 -0.04 -0.09 -0.14 -0.11 -0.18 -0.03 0.03 -0.01 48 1 -0.02 0.01 0.03 -0.01 0.02 0.05 -0.02 0.00 -0.01 49 1 0.02 0.02 0.02 0.00 0.09 0.03 -0.01 0.00 -0.01 50 1 -0.02 0.00 0.02 -0.09 -0.02 0.12 -0.01 0.01 -0.01 51 1 -0.09 0.10 -0.02 -0.15 0.19 -0.06 -0.01 -0.03 -0.02 52 8 0.10 0.00 -0.08 0.23 0.02 -0.16 -0.02 0.00 0.00 53 8 -0.03 -0.03 0.03 -0.04 -0.07 0.07 -0.02 0.00 0.03 54 8 -0.04 0.13 0.07 -0.08 0.19 0.09 0.03 -0.02 0.01 55 1 -0.12 0.24 0.09 -0.17 0.34 0.09 0.03 -0.05 0.02 56 8 -0.03 0.00 -0.04 0.00 -0.05 -0.06 -0.01 0.04 0.02 57 1 -0.04 0.00 -0.04 0.05 -0.01 -0.07 -0.01 0.03 0.06 58 6 -0.01 -0.02 -0.02 -0.02 0.00 -0.03 -0.03 0.02 -0.01 59 8 -0.01 -0.03 0.03 0.00 -0.02 -0.01 -0.03 0.01 0.00 60 8 -0.01 0.00 -0.02 -0.03 0.04 -0.04 0.00 0.03 -0.05 61 6 0.00 -0.07 0.03 0.01 -0.03 0.06 -0.01 -0.06 -0.01 62 1 0.02 -0.13 0.03 0.09 -0.12 0.07 -0.02 -0.06 -0.01 63 1 0.02 -0.04 -0.02 -0.04 0.03 -0.04 0.06 -0.08 0.01 64 1 -0.03 -0.06 0.08 -0.03 0.02 0.17 -0.04 -0.11 -0.03 65 6 0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.03 0.03 66 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.06 0.11 67 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.06 -0.05 0.12 68 6 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.07 0.05 69 6 0.00 -0.01 0.02 0.00 -0.02 0.06 0.01 -0.03 0.04 70 1 0.02 0.00 0.00 0.05 0.01 0.01 -0.01 0.04 0.03 71 1 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.24 -0.12 0.13 72 1 -0.05 0.00 -0.01 -0.10 0.00 0.00 -0.12 -0.15 0.08 73 1 0.01 0.00 0.04 0.01 0.01 0.10 0.06 -0.05 0.03 74 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.01 75 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 76 8 -0.03 0.01 -0.01 -0.03 0.01 -0.01 0.31 0.13 0.08 77 1 -0.05 0.03 0.00 -0.04 0.04 -0.01 0.42 0.04 -0.11 78 8 -0.01 -0.02 0.03 -0.02 -0.03 0.03 -0.13 -0.18 -0.17 79 1 0.02 -0.02 0.02 0.00 -0.03 0.02 -0.46 -0.09 -0.15 80 8 -0.01 0.02 -0.08 -0.02 0.04 -0.13 0.02 -0.04 -0.17 81 1 -0.01 -0.01 -0.06 -0.03 -0.05 -0.07 -0.03 -0.14 -0.15 82 6 0.03 0.00 0.00 0.06 0.01 -0.01 -0.03 0.04 0.00 83 8 0.04 -0.01 0.00 0.07 -0.01 -0.01 -0.04 0.04 -0.03 84 8 0.04 0.00 0.00 0.07 0.01 -0.01 -0.05 0.05 -0.01 85 6 0.02 -0.03 -0.01 0.04 -0.06 -0.01 -0.06 0.01 0.03 86 1 0.00 -0.03 -0.01 0.01 -0.06 -0.01 -0.04 -0.01 0.04 87 1 0.04 -0.05 -0.01 0.07 -0.10 -0.01 -0.03 -0.02 0.04 88 1 0.01 -0.04 -0.01 0.01 -0.06 -0.01 -0.11 0.02 0.05 89 6 0.06 -0.12 -0.01 -0.06 0.07 -0.03 -0.01 0.00 0.00 90 1 0.14 -0.14 -0.07 -0.12 0.13 -0.03 -0.01 0.01 0.00 91 1 0.08 -0.25 -0.04 -0.08 0.09 -0.03 -0.01 0.00 0.00 92 1 0.10 0.04 -0.03 -0.09 -0.04 -0.04 -0.01 -0.01 -0.01 93 19 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.02 49 50 51 A A A Frequencies -- 260.4210 261.4076 270.8713 Red. masses -- 5.9441 5.0474 7.2926 Frc consts -- 0.2375 0.2032 0.3153 IR Inten -- 0.7388 5.3158 9.6239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 -0.04 0.00 -0.04 -0.03 0.01 -0.03 -0.02 0.00 3 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.02 0.01 0.01 4 6 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 5 6 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 6 1 -0.05 0.02 0.03 -0.05 0.03 0.03 -0.04 0.02 0.02 7 1 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.02 8 1 0.01 -0.04 0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 9 1 0.00 -0.03 0.04 -0.02 -0.03 0.06 -0.02 -0.02 0.04 10 8 -0.05 0.05 -0.01 -0.05 0.04 -0.01 -0.03 0.02 -0.01 11 8 -0.11 -0.07 -0.02 -0.09 -0.09 -0.03 -0.07 -0.06 -0.02 12 8 0.07 0.00 -0.07 0.04 0.01 -0.03 0.02 0.01 -0.02 13 1 0.12 -0.07 -0.08 0.05 -0.03 -0.04 0.03 -0.02 -0.02 14 8 0.06 0.00 0.01 0.05 0.01 0.01 0.02 0.00 0.00 15 1 0.06 -0.05 0.01 0.06 -0.04 0.01 0.03 -0.03 -0.02 16 6 -0.02 -0.03 0.02 -0.02 -0.02 0.02 -0.01 -0.01 0.01 17 8 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.02 0.01 18 8 -0.04 0.00 0.04 -0.04 0.00 0.03 -0.02 0.02 0.03 19 6 0.06 -0.02 0.07 0.06 -0.02 0.07 0.04 -0.01 0.04 20 1 0.01 -0.03 0.03 0.00 -0.03 0.02 0.01 -0.02 0.02 21 1 0.14 -0.11 0.10 0.14 -0.11 0.09 0.08 -0.06 0.06 22 1 0.09 0.08 0.14 0.09 0.08 0.14 0.05 0.04 0.08 23 6 0.02 -0.02 0.00 0.04 -0.02 0.01 0.03 -0.02 0.00 24 6 0.02 0.08 0.04 0.05 0.02 -0.01 0.06 0.00 -0.03 25 6 -0.01 0.11 0.06 0.00 0.02 0.01 0.01 -0.01 0.00 26 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.01 0.02 -0.01 27 6 0.00 0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 28 1 -0.03 -0.04 -0.01 0.00 -0.02 0.00 -0.02 -0.02 -0.01 29 1 0.01 0.05 0.03 0.00 0.02 0.02 0.01 0.03 0.02 30 1 0.05 0.01 0.02 0.02 -0.02 -0.01 0.02 0.00 0.00 31 1 0.05 0.04 -0.04 0.08 0.03 -0.05 0.06 0.01 -0.03 32 1 0.07 0.16 0.04 0.07 0.04 0.00 0.04 0.01 -0.03 33 8 0.09 0.02 -0.07 0.09 -0.01 -0.05 0.07 -0.02 -0.06 34 8 -0.01 -0.09 -0.01 0.04 0.01 -0.05 0.07 0.08 -0.01 35 8 0.11 0.25 0.03 0.04 0.05 0.02 -0.06 -0.06 0.00 36 1 0.05 0.17 0.08 0.06 0.10 0.02 0.01 0.00 -0.06 37 8 -0.06 0.10 -0.06 -0.09 0.15 -0.05 -0.05 0.11 -0.04 38 1 -0.12 0.10 -0.05 -0.20 0.13 -0.01 -0.11 0.09 0.01 39 6 -0.02 -0.05 -0.02 0.02 -0.05 0.02 0.02 -0.04 0.02 40 8 -0.03 -0.08 0.01 -0.01 -0.05 0.03 0.00 -0.03 0.03 41 8 -0.04 -0.08 -0.01 0.00 -0.08 0.02 0.01 -0.05 0.03 42 6 -0.01 -0.06 -0.03 -0.01 0.08 0.00 0.14 0.00 0.03 43 6 -0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.11 0.02 44 6 -0.02 -0.04 0.02 0.04 0.00 -0.06 -0.06 0.05 0.07 45 6 0.00 -0.09 0.03 0.02 0.06 -0.06 -0.03 0.02 0.01 46 6 0.00 -0.08 -0.02 0.04 0.07 -0.06 0.07 0.05 -0.01 47 1 0.01 -0.07 -0.01 -0.01 0.13 -0.02 0.18 -0.01 0.10 48 1 0.02 -0.02 0.03 -0.02 -0.03 -0.07 -0.01 0.06 0.07 49 1 0.02 -0.09 0.04 -0.01 -0.02 -0.06 0.05 0.02 0.06 50 1 0.00 -0.10 -0.01 0.04 0.08 -0.06 0.07 0.11 -0.02 51 1 -0.04 -0.01 0.01 -0.01 -0.08 -0.04 0.11 0.17 0.12 52 8 -0.05 -0.05 -0.02 0.00 0.02 0.03 0.01 0.05 0.04 53 8 -0.04 0.01 -0.03 0.00 -0.10 0.06 0.09 0.19 -0.12 54 8 -0.05 0.01 0.00 0.10 -0.05 0.01 -0.10 0.09 0.01 55 1 -0.07 0.09 -0.03 0.11 -0.17 0.07 -0.12 0.20 -0.04 56 8 0.06 -0.13 0.04 -0.06 0.17 0.04 -0.19 0.06 -0.14 57 1 0.01 -0.13 -0.18 -0.10 0.11 0.17 -0.29 0.00 -0.16 58 6 0.04 0.00 -0.01 -0.08 0.04 -0.01 0.09 -0.09 0.08 59 8 0.09 0.01 -0.04 -0.11 0.03 0.01 0.02 -0.09 0.10 60 8 -0.05 0.06 0.06 -0.01 0.01 -0.08 0.03 -0.18 0.15 61 6 0.01 0.21 -0.02 -0.02 -0.22 0.01 0.00 -0.03 0.01 62 1 0.03 0.24 -0.01 -0.03 -0.23 0.00 -0.06 -0.05 -0.01 63 1 -0.16 0.23 -0.04 0.18 -0.25 0.06 -0.01 -0.01 -0.02 64 1 0.11 0.32 0.02 -0.15 -0.37 -0.05 0.07 0.02 0.00 65 6 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 -0.01 66 6 0.00 0.02 0.03 -0.01 0.00 -0.01 0.03 -0.01 -0.02 67 6 0.01 0.00 0.02 -0.01 0.01 0.00 0.02 -0.02 -0.02 68 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.03 -0.04 -0.05 69 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.05 0.05 0.03 -0.09 70 1 -0.02 -0.03 -0.02 0.03 0.01 0.01 -0.04 0.01 -0.01 71 1 0.04 -0.01 0.02 -0.03 0.01 0.00 0.02 0.00 -0.03 72 1 0.01 -0.04 0.01 0.00 0.04 0.01 0.05 -0.06 -0.04 73 1 0.00 -0.02 -0.04 -0.02 0.02 0.10 0.07 -0.04 -0.20 74 1 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 75 8 -0.01 0.01 0.01 -0.01 0.00 0.00 0.05 0.01 0.00 76 8 0.04 0.04 0.02 -0.04 -0.01 0.00 0.03 -0.03 -0.02 77 1 0.06 0.02 -0.01 -0.05 0.02 0.01 0.04 -0.06 -0.01 78 8 -0.05 -0.05 -0.02 0.03 0.04 0.02 -0.01 -0.07 0.00 79 1 -0.11 -0.02 -0.02 0.07 0.04 0.01 -0.04 -0.09 0.02 80 8 -0.01 0.05 -0.01 -0.01 0.02 0.03 0.03 -0.06 -0.02 81 1 0.01 0.04 0.02 -0.01 0.02 0.03 0.04 -0.04 -0.03 82 6 0.02 0.00 0.00 0.02 0.01 0.00 -0.08 -0.04 0.01 83 8 0.02 0.00 0.02 0.03 0.01 -0.01 -0.10 -0.02 -0.01 84 8 0.03 0.00 0.01 0.04 0.01 -0.01 -0.14 -0.03 0.01 85 6 0.01 -0.02 -0.01 0.00 -0.03 0.00 -0.02 0.11 0.01 86 1 -0.02 0.00 -0.01 -0.02 -0.04 0.00 0.07 0.10 0.01 87 1 0.01 -0.03 -0.02 0.03 -0.06 -0.01 -0.08 0.20 0.04 88 1 0.02 -0.03 -0.02 -0.02 -0.03 0.00 0.04 0.12 0.02 89 6 0.04 -0.07 0.02 0.00 -0.06 -0.01 -0.01 -0.05 -0.02 90 1 0.07 -0.11 0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.04 91 1 0.04 -0.07 0.03 0.00 -0.10 -0.02 -0.01 -0.09 -0.03 92 1 0.05 -0.02 0.03 0.00 -0.05 -0.02 -0.01 -0.05 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 275.3459 286.1706 289.5824 Red. masses -- 5.1636 6.6084 5.8497 Frc consts -- 0.2307 0.3189 0.2890 IR Inten -- 3.0789 8.9046 9.6165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.00 0.02 0.01 -0.01 -0.01 -0.03 2 6 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.02 -0.04 3 6 -0.02 0.02 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.03 4 6 -0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 5 6 -0.07 0.08 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 6 1 -0.02 0.07 -0.07 -0.01 0.01 0.01 0.00 0.01 -0.03 7 1 -0.08 0.00 -0.09 0.00 0.00 0.01 -0.01 0.00 -0.04 8 1 -0.07 0.07 0.00 -0.01 0.06 0.01 0.00 -0.03 -0.02 9 1 -0.03 0.04 -0.05 -0.05 -0.02 0.05 0.03 0.02 -0.08 10 8 -0.03 0.01 0.00 0.01 -0.05 0.01 -0.01 0.02 -0.03 11 8 0.09 -0.01 -0.10 -0.01 -0.06 -0.01 -0.01 0.07 -0.02 12 8 -0.05 0.04 0.13 -0.05 0.01 0.04 0.05 -0.01 -0.03 13 1 -0.13 0.18 0.15 -0.13 0.04 0.04 0.11 -0.02 -0.02 14 8 0.06 0.01 0.12 -0.04 0.00 -0.04 0.04 0.00 0.05 15 1 0.06 -0.08 0.20 -0.04 0.03 -0.03 0.03 -0.04 0.10 16 6 -0.05 -0.04 0.02 0.01 0.04 0.02 -0.04 -0.02 0.00 17 8 0.01 -0.03 0.02 0.02 0.00 0.00 -0.02 -0.01 -0.01 18 8 -0.08 -0.02 0.02 0.03 0.04 0.04 -0.05 0.01 0.02 19 6 0.12 -0.04 0.10 0.00 0.01 -0.01 0.05 -0.01 0.05 20 1 0.02 -0.06 0.02 0.00 0.01 -0.02 0.03 -0.02 0.04 21 1 0.25 -0.18 0.13 0.00 0.02 -0.02 0.08 -0.08 0.08 22 1 0.16 0.13 0.21 -0.01 -0.01 -0.01 0.08 0.06 0.07 23 6 0.03 0.02 -0.07 0.00 0.01 -0.01 0.01 -0.01 0.00 24 6 -0.03 -0.04 -0.02 -0.01 0.00 0.00 0.02 0.01 0.00 25 6 0.05 -0.09 -0.08 0.01 -0.01 -0.01 -0.01 0.03 0.02 26 6 0.05 -0.06 -0.10 0.02 -0.02 -0.03 -0.01 0.03 0.03 27 6 0.07 -0.04 -0.14 0.02 -0.02 -0.03 -0.02 0.03 0.01 28 1 0.17 0.06 -0.04 0.02 0.01 -0.01 0.00 -0.01 0.00 29 1 -0.01 -0.05 -0.07 0.00 -0.02 -0.02 0.00 0.04 0.02 30 1 -0.03 -0.17 -0.09 0.00 -0.06 -0.03 0.01 0.05 0.03 31 1 0.04 -0.07 -0.11 0.02 -0.02 -0.02 0.01 0.03 -0.01 32 1 -0.07 -0.10 -0.02 -0.01 0.00 0.00 0.03 0.02 0.00 33 8 -0.11 0.02 0.09 -0.01 0.01 0.00 0.02 0.00 -0.01 34 8 -0.02 0.05 0.00 -0.02 -0.02 -0.01 0.02 0.00 -0.01 35 8 0.14 -0.14 0.03 0.10 0.02 0.02 -0.10 0.01 -0.02 36 1 0.14 -0.06 0.12 0.08 0.03 0.07 -0.08 -0.01 -0.07 37 8 -0.01 0.16 0.05 -0.03 0.08 0.00 0.04 -0.08 0.01 38 1 -0.14 0.09 0.24 -0.10 0.05 0.07 0.14 -0.06 -0.04 39 6 -0.04 0.03 -0.04 -0.01 0.01 -0.02 0.02 -0.01 0.02 40 8 -0.05 0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 0.02 41 8 -0.05 0.03 -0.03 -0.02 0.00 -0.02 0.01 -0.02 0.03 42 6 0.00 -0.01 0.00 -0.03 -0.02 -0.03 0.03 0.00 0.01 43 6 -0.01 0.01 0.00 -0.02 -0.03 0.01 0.01 0.06 0.00 44 6 -0.01 0.00 0.00 -0.02 -0.02 0.02 0.01 0.03 0.01 45 6 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.02 46 6 -0.01 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.00 0.00 47 1 0.01 -0.01 0.02 -0.04 -0.02 -0.04 0.05 -0.01 0.04 48 1 -0.02 0.01 0.00 -0.01 -0.03 0.01 0.03 0.05 0.03 49 1 -0.01 0.02 0.00 0.00 -0.03 0.02 0.03 0.01 0.03 50 1 -0.01 0.00 0.01 -0.02 -0.04 -0.01 0.03 0.01 -0.01 51 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 52 8 -0.02 0.00 0.01 0.00 -0.03 -0.03 -0.03 0.03 0.01 53 8 -0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.05 0.18 0.03 54 8 -0.02 -0.02 -0.02 -0.02 0.04 0.04 -0.03 -0.07 -0.09 55 1 0.00 -0.05 -0.04 -0.07 0.10 0.04 0.06 -0.12 -0.16 56 8 0.04 -0.04 0.00 0.01 -0.04 0.01 -0.05 0.00 -0.05 57 1 0.00 -0.04 -0.18 -0.05 -0.05 -0.14 -0.06 0.00 -0.04 58 6 0.02 -0.01 0.01 -0.02 0.02 -0.03 0.03 -0.03 0.02 59 8 0.01 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.03 0.03 60 8 0.01 -0.01 0.01 -0.02 0.06 -0.03 0.01 -0.04 0.04 61 6 0.00 0.02 0.00 0.00 0.03 0.00 0.01 0.01 0.00 62 1 -0.01 0.02 -0.01 0.02 0.03 0.00 -0.02 0.01 -0.01 63 1 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.01 0.01 -0.01 64 1 0.02 0.03 -0.01 -0.01 0.04 0.01 0.04 0.03 -0.01 65 6 0.00 -0.01 -0.01 0.00 0.07 0.04 0.01 -0.02 0.06 66 6 -0.01 0.00 0.01 0.04 -0.06 -0.02 -0.06 -0.06 0.01 67 6 -0.01 0.00 0.01 0.04 -0.07 0.00 -0.10 -0.01 0.08 68 6 -0.01 0.00 0.01 -0.01 -0.09 0.00 -0.16 -0.01 0.08 69 6 -0.01 0.00 -0.01 0.04 0.00 0.03 -0.05 0.03 0.07 70 1 0.00 -0.02 -0.01 -0.03 0.08 0.04 0.04 -0.02 0.06 71 1 0.00 0.00 0.01 0.01 -0.07 0.00 -0.10 -0.08 0.10 72 1 -0.01 -0.01 0.01 -0.08 -0.07 0.01 -0.28 -0.04 0.10 73 1 -0.02 -0.01 -0.02 0.13 0.00 0.05 -0.06 -0.02 -0.01 74 1 -0.01 -0.01 0.00 -0.04 -0.03 -0.03 -0.11 -0.10 -0.06 75 8 -0.01 -0.01 0.00 0.09 0.04 0.04 -0.05 -0.04 0.02 76 8 0.01 0.01 0.00 0.01 -0.04 -0.02 0.05 0.02 -0.01 77 1 0.02 0.00 -0.01 -0.04 0.06 -0.04 0.10 -0.02 -0.11 78 8 -0.03 -0.01 -0.01 0.27 0.12 0.01 0.07 0.19 -0.08 79 1 -0.06 0.00 -0.01 0.39 0.07 0.01 0.04 0.21 -0.08 80 8 -0.03 0.04 -0.01 0.06 -0.33 -0.03 -0.10 -0.13 -0.09 81 1 -0.02 0.01 0.02 -0.02 -0.37 -0.08 -0.19 -0.30 -0.06 82 6 0.02 -0.01 0.00 -0.06 0.12 0.01 0.09 0.03 0.00 83 8 0.03 -0.01 0.01 -0.07 0.11 -0.04 0.10 0.03 -0.03 84 8 0.04 -0.01 0.00 -0.10 0.13 -0.02 0.19 0.02 -0.02 85 6 0.02 -0.02 -0.01 -0.14 0.01 0.04 0.02 -0.12 0.00 86 1 0.01 -0.01 -0.01 -0.16 -0.02 0.06 -0.05 -0.12 0.01 87 1 0.02 -0.02 -0.01 -0.07 -0.08 0.05 0.10 -0.23 -0.01 88 1 0.02 -0.02 -0.01 -0.25 0.03 0.08 -0.08 -0.12 0.01 89 6 0.04 0.03 0.03 0.02 0.01 0.02 -0.01 -0.02 -0.02 90 1 0.08 -0.04 0.04 0.03 -0.02 0.03 -0.02 0.01 -0.04 91 1 0.06 0.04 0.03 0.02 0.03 0.02 -0.02 -0.05 -0.03 92 1 0.06 0.11 0.04 0.02 0.03 0.03 -0.02 -0.03 -0.03 93 19 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 293.5899 307.7154 310.9312 Red. masses -- 5.0265 4.5950 4.4684 Frc consts -- 0.2553 0.2564 0.2545 IR Inten -- 4.5699 1.6918 27.5095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 0.01 -0.02 0.01 0.00 0.02 0.01 2 6 0.00 0.05 -0.09 0.01 0.00 0.02 0.02 0.01 -0.01 3 6 0.00 -0.02 -0.07 0.01 0.01 0.02 0.01 0.00 -0.02 4 6 -0.02 0.00 -0.05 0.01 0.01 0.02 -0.01 -0.01 -0.02 5 6 -0.05 0.03 -0.05 0.02 -0.02 0.01 -0.02 0.03 -0.01 6 1 -0.01 0.03 -0.09 0.01 -0.01 0.03 0.02 0.00 -0.04 7 1 -0.06 0.00 -0.11 0.02 0.01 0.03 -0.02 0.00 -0.05 8 1 -0.03 -0.05 -0.04 0.02 -0.04 0.01 -0.03 0.05 -0.01 9 1 0.05 0.05 -0.19 0.01 0.00 0.03 0.00 0.01 -0.01 10 8 -0.04 0.06 -0.05 0.00 0.02 0.01 0.02 -0.01 0.00 11 8 0.02 0.15 -0.06 0.01 -0.01 0.02 0.05 0.00 -0.02 12 8 0.10 -0.01 -0.03 0.00 0.01 -0.02 -0.02 0.00 0.05 13 1 0.22 0.01 0.00 0.01 -0.02 -0.02 -0.07 0.06 0.05 14 8 0.09 0.00 0.14 0.01 0.01 -0.01 -0.01 0.00 0.00 15 1 0.08 -0.12 0.28 0.02 0.00 -0.08 -0.03 0.01 0.10 16 6 -0.07 -0.06 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 17 8 -0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 18 8 -0.12 0.01 0.03 -0.01 -0.02 -0.04 0.01 -0.01 0.00 19 6 0.11 -0.04 0.13 -0.03 0.01 -0.02 0.01 0.00 0.00 20 1 0.06 -0.05 0.09 -0.02 0.01 -0.01 0.00 -0.01 -0.01 21 1 0.19 -0.19 0.19 -0.06 0.04 -0.03 0.03 -0.01 0.00 22 1 0.18 0.12 0.19 -0.04 -0.03 -0.04 0.01 0.01 0.01 23 6 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.05 -0.04 -0.05 24 6 0.00 0.00 0.02 0.01 0.00 0.00 -0.06 0.00 0.01 25 6 -0.03 0.04 0.02 0.01 -0.01 -0.01 -0.04 -0.01 0.05 26 6 -0.02 0.03 0.04 0.01 0.00 0.00 -0.06 -0.07 0.00 27 6 -0.03 0.04 -0.02 0.01 0.00 0.01 -0.05 -0.05 -0.04 28 1 0.04 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.01 -0.07 29 1 -0.02 0.03 0.02 0.01 -0.01 -0.01 -0.02 -0.05 0.03 30 1 0.00 0.05 0.04 0.00 0.01 0.00 -0.03 -0.11 0.02 31 1 0.00 0.02 -0.05 0.00 0.00 0.02 -0.09 -0.07 -0.01 32 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 0.05 0.02 33 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.07 -0.06 -0.05 34 8 -0.01 -0.02 0.02 0.01 0.02 0.01 -0.04 0.00 -0.06 35 8 -0.12 0.02 -0.03 0.00 -0.03 -0.01 0.14 0.12 0.06 36 1 -0.13 -0.04 -0.07 0.00 -0.02 -0.01 0.14 0.19 0.11 37 8 0.08 -0.15 0.03 -0.01 0.02 -0.01 -0.09 -0.05 -0.01 38 1 0.22 -0.12 -0.05 -0.03 0.02 -0.02 -0.13 -0.05 -0.04 39 6 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.07 0.01 0.08 40 8 0.00 0.00 0.04 -0.01 0.00 -0.01 0.10 0.00 0.08 41 8 0.01 0.01 0.04 -0.01 -0.01 -0.01 0.13 0.18 0.11 42 6 -0.03 0.00 0.00 0.02 0.00 0.01 0.03 -0.01 -0.01 43 6 0.00 -0.03 0.00 0.00 0.03 -0.02 0.00 0.00 -0.01 44 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.02 45 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 46 6 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 -0.04 47 1 -0.05 -0.01 -0.03 0.03 0.00 0.03 0.03 -0.01 0.00 48 1 0.00 -0.02 -0.01 -0.02 0.03 0.01 -0.02 -0.01 -0.03 49 1 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 50 1 -0.02 -0.02 0.02 0.00 0.02 0.01 0.03 0.03 -0.06 51 1 0.00 0.00 0.01 0.03 0.04 0.02 0.00 0.00 -0.01 52 8 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 53 8 0.03 -0.07 -0.01 0.03 0.02 -0.05 0.00 0.01 -0.02 54 8 0.03 0.04 0.05 0.00 0.00 0.00 0.03 0.01 0.02 55 1 -0.03 0.09 0.09 0.01 -0.04 0.01 0.01 0.00 0.05 56 8 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.02 57 1 0.11 0.04 0.25 0.01 0.01 -0.01 -0.18 -0.03 -0.32 58 6 -0.02 0.02 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.01 59 8 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.01 -0.03 0.02 60 8 -0.01 0.03 -0.03 0.01 -0.03 0.03 0.01 -0.04 0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 63 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 64 1 -0.02 -0.01 0.01 0.02 0.02 0.01 0.02 0.02 0.00 65 6 0.00 0.03 -0.01 -0.06 -0.03 0.04 -0.01 -0.01 0.00 66 6 0.04 0.00 -0.01 0.03 -0.06 -0.03 0.00 0.00 0.00 67 6 0.06 -0.04 -0.03 0.06 -0.08 -0.03 0.00 0.00 0.00 68 6 0.05 -0.03 -0.03 0.02 -0.04 -0.01 0.00 0.00 0.00 69 6 0.03 -0.02 -0.03 -0.02 -0.07 -0.04 -0.01 -0.01 -0.02 70 1 -0.03 0.03 -0.01 -0.11 -0.03 0.04 -0.02 -0.01 0.00 71 1 0.05 -0.01 -0.04 0.03 -0.08 -0.03 0.00 0.00 0.00 72 1 0.09 -0.02 -0.04 0.08 -0.05 -0.02 0.02 -0.01 0.00 73 1 0.07 -0.01 0.01 -0.02 -0.11 -0.09 -0.01 -0.01 -0.02 74 1 0.03 0.02 0.01 0.05 -0.07 -0.04 0.00 0.00 0.00 75 8 0.05 0.03 0.01 0.00 -0.06 0.03 -0.01 -0.01 0.00 76 8 -0.01 -0.03 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 77 1 -0.05 0.03 0.02 0.00 -0.06 -0.02 0.01 -0.01 0.00 78 8 0.05 -0.06 0.04 0.04 -0.12 0.03 0.00 0.00 0.00 79 1 0.11 -0.08 0.03 0.15 -0.06 -0.02 -0.01 0.00 0.00 80 8 0.03 -0.01 0.03 -0.06 0.18 0.04 -0.01 0.01 0.01 81 1 0.07 0.04 0.02 0.03 0.26 0.07 0.00 0.02 0.01 82 6 -0.05 0.03 0.01 0.01 0.13 0.02 0.00 0.01 0.00 83 8 -0.06 0.03 -0.01 -0.03 0.18 -0.03 0.00 0.01 0.00 84 8 -0.09 0.04 0.00 0.16 0.11 -0.04 0.02 0.00 0.00 85 6 -0.06 0.04 0.02 -0.23 -0.11 0.05 -0.02 -0.01 0.00 86 1 -0.05 0.03 0.02 -0.38 -0.13 0.09 -0.03 -0.01 0.00 87 1 -0.06 0.03 0.02 -0.05 -0.35 0.03 0.00 -0.03 0.00 88 1 -0.07 0.05 0.03 -0.46 -0.11 0.09 -0.03 -0.01 0.00 89 6 -0.02 -0.01 -0.03 0.01 0.01 0.01 -0.15 -0.07 -0.15 90 1 -0.03 0.03 -0.06 0.02 -0.01 0.02 -0.26 0.17 -0.24 91 1 -0.02 -0.07 -0.04 0.01 0.02 0.01 -0.19 -0.22 -0.19 92 1 -0.02 -0.02 -0.05 0.01 0.02 0.02 -0.20 -0.26 -0.22 93 19 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 320.7208 324.2671 331.0868 Red. masses -- 2.7156 1.1711 3.2415 Frc consts -- 0.1646 0.0726 0.2094 IR Inten -- 21.4819 138.7564 10.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.12 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.05 -0.04 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 -0.06 5 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.07 0.13 -0.05 6 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.11 7 1 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.09 -0.01 -0.13 8 1 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.10 0.27 -0.05 9 1 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.02 -0.03 -0.03 10 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.04 -0.06 -0.01 11 8 0.00 -0.02 0.00 0.00 0.00 0.01 -0.07 -0.05 -0.04 12 8 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.05 0.11 13 1 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.16 0.07 0.12 14 8 0.00 0.00 -0.01 0.00 -0.03 -0.07 -0.10 -0.01 -0.02 15 1 -0.02 0.01 0.08 -0.20 0.10 0.96 -0.05 0.00 -0.35 16 6 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.05 0.04 17 8 0.00 0.00 0.00 0.02 0.00 0.00 0.06 -0.01 0.01 18 8 0.01 0.00 0.00 0.03 0.00 0.01 0.13 -0.02 0.07 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.08 -0.01 0.03 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.13 -0.05 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.05 0.07 23 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 24 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.04 0.00 25 6 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.06 0.00 26 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 27 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 28 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.03 0.00 0.00 29 1 0.02 -0.03 0.01 0.00 0.01 0.00 -0.02 0.08 0.01 30 1 0.03 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 31 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.03 0.03 -0.06 32 1 -0.06 0.02 0.01 0.00 0.00 0.00 0.01 0.04 0.00 33 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.03 0.00 34 8 0.01 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.07 0.03 0.00 36 1 -0.04 -0.09 -0.02 -0.01 0.00 -0.01 -0.10 -0.04 -0.02 37 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.03 0.00 0.01 38 1 -0.09 0.04 -0.09 0.05 -0.01 0.07 0.21 -0.06 0.26 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 41 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 42 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 43 6 -0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 44 6 0.01 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.01 0.01 45 6 -0.02 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.05 0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 47 1 -0.01 -0.07 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.01 0.03 0.02 49 1 -0.07 0.05 -0.10 0.00 0.00 0.00 0.02 0.03 0.00 50 1 -0.10 0.02 0.07 0.00 0.00 0.00 -0.01 -0.02 0.01 51 1 -0.01 -0.07 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 52 8 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 53 8 -0.01 -0.06 -0.07 0.00 0.00 0.00 -0.02 0.02 0.03 54 8 0.08 0.05 0.08 0.00 0.00 0.00 -0.03 -0.03 -0.04 55 1 -0.05 0.16 0.16 0.00 -0.01 -0.01 0.02 -0.06 -0.07 56 8 -0.02 0.05 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.04 57 1 0.30 0.13 0.72 0.00 0.00 -0.02 0.28 0.07 0.49 58 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 60 8 0.00 -0.04 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 61 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 63 1 -0.06 0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 64 1 0.06 0.11 0.01 0.00 0.00 0.00 0.01 0.02 0.00 65 6 -0.04 -0.03 -0.05 0.00 0.00 0.00 0.01 0.00 0.02 66 6 -0.01 0.03 0.04 0.00 0.00 0.00 0.01 -0.01 -0.02 67 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 68 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.01 0.02 69 6 -0.02 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.04 70 1 -0.08 -0.08 -0.04 0.00 0.00 0.00 0.02 0.02 0.02 71 1 0.03 0.08 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 72 1 0.06 -0.05 -0.04 0.00 0.01 0.00 0.00 0.04 0.02 73 1 -0.05 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 74 1 0.00 0.01 0.03 0.00 0.00 0.00 0.02 -0.01 -0.01 75 8 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 76 8 0.04 0.06 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.02 77 1 0.07 0.02 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.01 78 8 0.00 0.08 -0.04 0.00 -0.01 0.00 -0.01 -0.04 0.02 79 1 -0.06 0.07 -0.02 0.00 -0.01 0.00 0.01 -0.04 0.01 80 8 -0.01 -0.07 0.06 0.00 0.01 0.00 0.02 0.05 -0.01 81 1 0.00 -0.02 0.03 0.00 0.01 0.00 0.01 0.02 0.01 82 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 83 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 84 8 0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 85 6 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 86 1 -0.07 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 87 1 -0.01 -0.05 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 88 1 -0.04 -0.04 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 89 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.02 90 1 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.03 91 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 92 1 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.05 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 334.6935 336.6779 347.1076 Red. masses -- 2.5401 1.9182 2.1155 Frc consts -- 0.1676 0.1281 0.1502 IR Inten -- 45.5954 10.2067 83.6806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 2 6 -0.01 0.01 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 3 6 0.00 0.03 0.03 0.00 0.00 0.02 0.01 0.01 0.00 4 6 0.03 0.01 0.04 0.01 0.00 0.02 0.01 0.01 0.01 5 6 0.03 -0.06 0.03 0.01 -0.02 0.02 0.01 -0.02 0.01 6 1 -0.01 0.00 0.06 -0.01 0.00 0.04 0.01 0.00 0.01 7 1 0.04 0.00 0.07 0.01 0.00 0.04 0.01 0.01 0.01 8 1 0.04 -0.12 0.03 0.01 -0.03 0.02 0.01 -0.04 0.01 9 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.02 10 8 -0.02 0.02 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 11 8 0.02 0.00 0.02 -0.02 0.00 0.01 0.03 -0.02 0.00 12 8 0.00 0.03 -0.05 0.01 0.00 -0.02 -0.01 0.01 0.00 13 1 0.05 -0.03 -0.05 0.02 -0.03 -0.03 -0.06 0.01 -0.01 14 8 0.04 0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.01 15 1 0.02 0.01 0.12 0.02 0.00 -0.08 0.01 0.00 0.02 16 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.05 0.01 -0.03 -0.01 0.00 -0.01 -0.03 0.00 -0.02 19 6 -0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 20 1 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 1 -0.07 0.04 -0.03 -0.03 0.02 -0.02 -0.02 0.02 -0.02 22 1 -0.05 -0.03 -0.04 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 23 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 24 6 0.00 0.02 -0.01 0.00 0.03 -0.03 -0.03 -0.02 0.02 25 6 0.03 0.00 -0.01 0.00 0.04 -0.06 -0.03 0.00 0.01 26 6 0.02 0.01 -0.01 0.01 0.05 -0.07 -0.01 -0.02 -0.03 27 6 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 -0.02 -0.02 28 1 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.02 0.02 -0.01 29 1 0.02 0.01 -0.01 -0.03 0.09 -0.04 -0.04 -0.02 0.00 30 1 0.02 0.01 -0.02 -0.01 0.06 -0.07 0.01 -0.04 -0.02 31 1 -0.02 -0.01 0.02 -0.01 0.07 -0.01 0.00 0.00 -0.01 32 1 -0.01 0.01 -0.01 -0.04 -0.01 -0.03 -0.01 0.00 0.03 33 8 -0.03 0.01 0.00 -0.02 0.03 0.01 0.01 -0.03 0.00 34 8 0.01 0.07 -0.01 0.00 0.06 0.02 -0.05 -0.12 -0.01 35 8 0.03 -0.02 0.01 -0.05 -0.05 -0.01 0.04 0.06 0.02 36 1 -0.02 -0.10 0.03 -0.03 -0.02 0.00 0.05 0.09 0.03 37 8 0.00 0.06 -0.01 0.05 0.06 -0.01 -0.02 -0.01 -0.03 38 1 -0.02 0.04 0.04 0.46 -0.10 0.69 0.45 -0.18 0.74 39 6 0.01 -0.02 0.01 0.02 -0.03 0.02 -0.01 0.02 -0.01 40 8 0.02 -0.04 0.03 0.02 -0.06 0.04 -0.01 0.04 -0.02 41 8 0.03 0.04 0.03 0.02 0.00 0.03 -0.01 -0.02 -0.02 42 6 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.01 43 6 -0.03 0.01 0.01 0.00 -0.02 0.00 0.02 0.00 -0.01 44 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 45 6 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.03 46 6 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.00 0.00 47 1 0.03 -0.01 0.01 0.00 0.01 0.00 -0.05 -0.05 -0.02 48 1 -0.01 0.03 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.04 49 1 0.02 0.05 -0.02 -0.02 0.00 0.01 -0.02 0.01 -0.04 50 1 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.01 0.01 -0.02 51 1 -0.04 -0.02 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 52 8 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.02 -0.02 53 8 -0.05 0.03 0.05 0.01 -0.03 -0.02 0.00 0.04 0.01 54 8 -0.05 -0.06 -0.06 0.01 0.02 0.02 0.05 0.02 0.01 55 1 0.02 -0.11 -0.10 -0.01 0.02 0.04 0.01 0.05 0.04 56 8 0.05 -0.02 -0.05 0.04 -0.03 0.03 -0.08 0.08 -0.04 57 1 0.43 0.10 0.68 -0.09 -0.06 -0.33 -0.04 0.06 0.22 58 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 59 8 0.01 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.02 0.00 60 8 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 62 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 63 1 -0.03 0.02 -0.01 0.01 0.00 0.00 -0.03 0.03 -0.01 64 1 0.02 0.04 0.00 -0.01 -0.01 0.00 0.03 0.04 0.01 65 6 0.03 0.04 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 66 6 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 67 6 0.02 -0.05 0.01 -0.01 0.02 0.00 0.00 -0.02 0.01 68 6 -0.01 -0.01 0.05 0.00 0.00 -0.02 -0.01 -0.01 0.03 69 6 0.00 0.01 0.06 0.00 -0.01 -0.03 0.00 0.00 0.02 70 1 0.05 0.06 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.01 71 1 0.00 -0.09 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 72 1 -0.06 0.00 0.05 0.03 -0.01 -0.02 -0.03 -0.01 0.03 73 1 0.06 0.00 0.07 -0.02 0.00 -0.02 0.02 -0.01 0.00 74 1 -0.03 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 75 8 0.04 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 76 8 -0.03 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 77 1 -0.09 0.08 -0.01 0.03 -0.01 0.00 -0.03 0.03 -0.01 78 8 0.04 -0.05 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.00 79 1 0.09 -0.02 -0.01 -0.03 0.01 0.00 0.04 0.01 -0.02 80 8 0.00 0.03 -0.05 0.00 -0.03 0.02 -0.02 0.03 -0.01 81 1 -0.02 0.00 -0.04 0.01 0.00 0.00 -0.02 0.02 0.00 82 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 83 8 0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 84 8 -0.06 0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 85 6 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 86 1 0.07 0.02 -0.01 -0.03 0.00 0.00 0.03 0.00 0.00 87 1 0.02 0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 88 1 0.07 0.02 -0.01 -0.02 -0.01 0.00 0.03 0.01 0.00 89 6 -0.04 -0.07 -0.04 -0.03 -0.09 -0.04 0.02 0.06 0.02 90 1 -0.07 0.00 -0.07 -0.06 -0.02 -0.07 0.04 0.01 0.04 91 1 -0.05 -0.12 -0.05 -0.05 -0.15 -0.05 0.03 0.09 0.03 92 1 -0.05 -0.11 -0.06 -0.05 -0.13 -0.06 0.03 0.08 0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 354.0630 364.8028 373.7817 Red. masses -- 3.5085 4.4247 3.9419 Frc consts -- 0.2591 0.3469 0.3245 IR Inten -- 22.0400 23.1595 8.8996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 5 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 6 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.05 0.02 0.03 7 1 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.01 -0.01 0.03 8 1 -0.01 0.05 -0.01 -0.01 0.04 -0.01 0.01 -0.04 0.01 9 1 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.04 0.00 -0.03 10 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.04 -0.01 0.00 11 8 -0.02 0.00 0.00 -0.02 0.01 0.00 0.01 0.02 0.00 12 8 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.03 13 1 -0.01 0.00 0.02 -0.01 0.00 0.01 0.14 -0.02 -0.01 14 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 15 1 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.02 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.03 -0.01 0.01 0.02 -0.01 0.00 0.01 0.02 0.02 19 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 22 1 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.00 24 6 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.01 25 6 0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.05 26 6 0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.04 27 6 0.00 0.01 0.01 0.00 0.02 0.01 0.01 0.03 -0.01 28 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 29 1 0.02 0.00 -0.01 -0.03 0.01 -0.02 -0.06 0.04 -0.05 30 1 0.00 0.02 0.00 -0.04 0.02 -0.01 -0.06 0.02 -0.05 31 1 0.01 0.00 0.00 0.02 0.04 0.00 0.02 0.06 -0.02 32 1 -0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.00 -0.02 33 8 0.01 0.01 -0.01 0.04 -0.01 -0.02 0.02 0.01 -0.01 34 8 0.02 0.11 0.08 -0.02 -0.02 -0.02 -0.05 -0.01 0.00 35 8 -0.05 -0.05 -0.03 -0.01 0.00 0.00 0.02 -0.02 0.02 36 1 0.00 0.00 -0.06 -0.01 0.02 0.02 0.03 0.04 0.06 37 8 0.02 0.01 0.01 0.00 -0.03 0.01 0.05 -0.02 0.04 38 1 -0.11 0.06 -0.21 0.07 -0.04 0.05 -0.05 0.03 -0.15 39 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 40 8 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.01 41 8 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.06 0.01 42 6 -0.03 -0.05 -0.03 0.04 0.03 0.01 -0.02 -0.04 -0.03 43 6 0.00 -0.08 -0.01 -0.08 0.09 -0.07 -0.05 0.03 -0.03 44 6 0.09 -0.04 -0.06 -0.11 0.09 -0.07 -0.01 0.06 -0.08 45 6 -0.01 0.01 -0.03 -0.04 0.06 -0.06 -0.04 0.07 -0.06 46 6 -0.04 0.00 0.03 -0.03 0.05 -0.02 -0.07 0.02 -0.01 47 1 -0.02 -0.07 -0.02 0.06 -0.02 0.05 -0.01 -0.11 0.00 48 1 0.07 -0.10 -0.12 -0.21 0.12 -0.03 -0.09 0.03 -0.09 49 1 -0.10 -0.01 -0.07 -0.07 0.05 -0.07 -0.09 0.06 -0.09 50 1 -0.10 -0.04 0.09 -0.03 0.14 -0.04 -0.09 0.03 -0.01 51 1 0.00 -0.17 -0.03 -0.12 0.11 -0.10 -0.10 -0.03 -0.10 52 8 -0.07 -0.10 -0.01 0.01 0.14 -0.03 -0.04 0.03 -0.04 53 8 -0.08 0.08 0.01 -0.04 -0.12 -0.02 -0.10 0.01 0.09 54 8 0.16 0.03 0.02 -0.04 -0.04 0.00 0.06 -0.02 -0.01 55 1 0.06 0.09 0.10 0.04 -0.32 0.09 0.11 -0.26 0.08 56 8 -0.06 0.05 0.02 0.15 0.02 0.11 0.02 0.08 0.03 57 1 -0.37 -0.06 -0.52 0.09 0.04 -0.25 -0.10 0.05 -0.23 58 6 0.01 -0.02 -0.02 0.05 -0.05 0.02 0.04 -0.07 -0.03 59 8 0.03 -0.04 0.00 0.03 -0.06 0.07 0.06 -0.12 0.05 60 8 -0.02 0.02 0.00 0.02 -0.11 0.07 -0.03 -0.04 0.02 61 6 0.00 0.05 -0.01 0.02 -0.01 0.02 0.01 0.04 0.01 62 1 -0.01 0.07 -0.01 -0.02 -0.03 0.00 -0.02 0.05 0.01 63 1 -0.07 0.06 -0.02 -0.01 0.01 -0.02 -0.12 0.07 -0.03 64 1 0.05 0.10 -0.01 0.06 0.03 0.03 0.11 0.15 0.04 65 6 0.02 0.04 -0.02 -0.01 0.02 -0.09 0.01 -0.01 0.05 66 6 -0.01 -0.02 -0.01 -0.02 0.01 0.05 0.04 0.02 -0.04 67 6 0.02 -0.08 0.05 0.03 -0.06 0.05 0.01 0.07 -0.07 68 6 -0.03 -0.03 0.08 -0.03 -0.08 0.02 0.07 0.10 -0.01 69 6 -0.02 -0.01 0.03 -0.02 -0.06 -0.04 -0.01 0.05 0.09 70 1 0.03 0.06 -0.02 -0.02 0.03 -0.09 0.03 -0.02 0.05 71 1 0.00 -0.16 0.07 0.08 -0.08 0.06 -0.03 0.10 -0.07 72 1 -0.06 -0.06 0.09 -0.01 -0.16 0.03 0.02 0.22 -0.03 73 1 0.07 -0.04 0.00 0.07 -0.05 0.00 -0.08 0.10 0.14 74 1 -0.08 0.00 -0.01 -0.10 0.03 0.04 0.14 0.01 -0.01 75 8 0.03 0.03 -0.03 -0.01 0.04 -0.05 0.03 -0.02 0.04 76 8 -0.03 -0.02 0.00 0.00 0.04 0.05 -0.03 -0.03 -0.04 77 1 -0.15 0.21 -0.05 -0.20 0.47 -0.09 0.14 -0.41 0.14 78 8 0.07 -0.05 0.00 0.10 0.01 -0.03 -0.08 -0.03 0.04 79 1 0.14 0.02 -0.05 0.14 0.05 -0.05 -0.13 -0.12 0.09 80 8 -0.05 0.09 -0.02 -0.07 0.02 0.01 0.15 -0.08 -0.03 81 1 -0.04 0.05 0.02 -0.03 0.02 0.05 0.07 -0.09 -0.11 82 6 0.01 0.02 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 83 8 0.03 -0.02 0.00 0.03 -0.02 0.02 -0.03 0.02 -0.01 84 8 -0.07 0.04 0.02 -0.06 0.02 0.03 0.05 -0.02 -0.01 85 6 0.06 0.01 -0.01 0.05 0.01 -0.02 -0.05 0.00 0.01 86 1 0.08 0.02 -0.02 0.04 0.03 -0.03 -0.06 -0.01 0.02 87 1 0.04 0.04 -0.01 0.02 0.04 -0.03 -0.03 -0.03 0.01 88 1 0.09 0.01 -0.02 0.09 0.00 -0.03 -0.08 0.00 0.02 89 6 0.00 -0.02 0.00 0.02 0.04 0.02 0.01 0.00 0.01 90 1 -0.01 -0.01 -0.01 0.03 0.01 0.03 0.02 0.00 0.00 91 1 0.00 -0.02 0.00 0.03 0.05 0.03 0.01 0.00 0.01 92 1 0.00 -0.02 -0.01 0.03 0.05 0.03 0.01 0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 375.8662 384.0081 392.0953 Red. masses -- 3.8914 3.7738 2.3398 Frc consts -- 0.3239 0.3279 0.2119 IR Inten -- 30.7358 4.2713 47.7664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.05 0.00 0.00 -0.02 0.01 2 6 -0.03 0.02 -0.02 -0.12 0.01 -0.04 0.00 0.00 0.00 3 6 -0.02 -0.02 -0.01 -0.09 -0.01 0.01 0.00 0.01 0.00 4 6 -0.02 -0.03 -0.01 -0.01 -0.05 0.03 0.00 0.01 0.00 5 6 -0.01 0.01 -0.04 0.01 -0.03 0.02 0.00 -0.01 0.01 6 1 -0.02 -0.01 -0.03 -0.14 0.02 0.05 0.00 0.01 0.00 7 1 -0.02 -0.02 -0.01 0.01 -0.06 0.08 0.01 0.01 0.00 8 1 0.00 0.05 -0.04 0.01 0.00 0.02 0.00 -0.04 0.01 9 1 -0.02 0.03 -0.10 -0.11 0.02 -0.15 -0.01 -0.01 0.02 10 8 -0.01 -0.01 -0.03 -0.10 -0.03 0.00 -0.01 0.00 0.01 11 8 -0.02 0.11 0.03 -0.03 0.14 0.00 0.02 -0.03 -0.01 12 8 0.03 -0.02 -0.03 0.03 -0.01 -0.07 -0.01 0.01 0.00 13 1 0.26 -0.04 0.01 0.68 -0.08 0.02 -0.06 0.02 -0.01 14 8 -0.02 -0.03 0.02 -0.03 -0.05 0.02 0.01 0.01 0.01 15 1 0.00 -0.04 -0.10 0.00 -0.05 -0.14 0.01 0.00 0.02 16 6 0.00 0.01 -0.01 0.05 0.04 -0.01 -0.01 0.00 0.00 17 8 -0.02 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 18 8 0.05 0.01 0.04 0.15 0.01 0.08 -0.02 0.01 0.00 19 6 0.03 -0.01 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 20 1 0.03 0.00 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 21 1 0.05 -0.05 0.06 0.01 0.02 -0.01 -0.01 0.01 0.00 22 1 0.06 0.05 0.04 0.01 0.01 0.00 -0.01 -0.01 -0.01 23 6 -0.07 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.00 -0.01 24 6 0.05 -0.08 0.05 -0.02 -0.06 -0.01 0.00 0.01 0.00 25 6 0.07 -0.12 0.10 0.02 -0.02 -0.05 -0.01 0.01 0.00 26 6 0.03 -0.01 0.13 0.04 0.06 -0.03 -0.01 -0.02 -0.01 27 6 -0.04 0.00 0.08 -0.03 0.08 0.00 0.01 -0.02 -0.02 28 1 -0.14 -0.01 -0.01 -0.04 -0.02 0.00 0.04 0.01 0.00 29 1 0.17 -0.21 0.07 -0.07 -0.01 -0.07 0.00 0.02 0.01 30 1 0.13 0.06 0.13 -0.02 0.11 -0.05 0.00 -0.04 0.00 31 1 -0.06 -0.13 0.08 -0.04 0.05 0.00 0.01 0.00 -0.02 32 1 0.05 -0.05 0.05 -0.03 -0.07 -0.01 0.00 0.01 0.00 33 8 -0.03 -0.12 -0.03 -0.04 -0.04 0.01 0.01 0.02 0.01 34 8 0.09 0.11 0.03 -0.04 -0.11 -0.01 0.00 0.00 0.00 35 8 0.04 0.00 -0.05 0.13 -0.05 0.05 -0.02 0.01 0.00 36 1 0.06 -0.04 -0.13 0.10 0.01 0.14 -0.01 0.01 -0.02 37 8 -0.12 0.05 -0.13 0.09 0.05 0.04 -0.01 -0.02 0.00 38 1 0.27 -0.10 0.57 -0.04 0.09 -0.16 -0.01 -0.01 0.00 39 6 -0.02 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 40 8 0.00 0.04 -0.03 -0.01 -0.04 0.00 0.00 0.01 0.00 41 8 0.00 0.02 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 42 6 0.04 0.00 -0.03 -0.02 0.00 0.03 0.00 0.00 0.00 43 6 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 44 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 0.02 45 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 46 6 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.01 47 1 0.08 0.03 0.02 -0.05 -0.01 -0.01 0.00 0.01 0.00 48 1 0.00 0.02 0.01 0.01 -0.01 0.01 0.04 0.01 0.02 49 1 0.02 -0.03 0.00 0.01 -0.01 0.00 0.02 0.00 0.02 50 1 -0.01 0.01 0.03 0.02 0.00 -0.02 0.02 -0.02 0.01 51 1 -0.05 -0.03 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.01 52 8 -0.06 0.01 0.01 0.05 0.00 -0.01 0.00 0.00 0.00 53 8 -0.05 -0.01 0.02 0.03 0.02 -0.02 -0.03 0.05 0.02 54 8 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.02 55 1 0.02 -0.07 -0.03 -0.03 0.09 0.00 0.01 0.04 -0.05 56 8 0.03 -0.02 0.02 -0.05 0.02 -0.03 -0.02 0.00 -0.02 57 1 -0.01 -0.03 -0.09 0.00 0.02 0.16 -0.03 -0.01 -0.01 58 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 59 8 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 60 8 -0.02 0.02 -0.01 0.03 -0.02 0.00 0.00 0.01 0.00 61 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.02 0.00 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 64 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 65 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.04 66 6 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 0.03 0.04 67 6 0.01 0.01 -0.01 0.00 -0.02 0.03 0.05 0.02 0.02 68 6 0.03 0.02 0.00 -0.01 -0.02 0.02 0.07 0.02 0.03 69 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.03 70 1 0.01 -0.01 0.00 0.00 0.02 -0.01 0.06 0.05 -0.06 71 1 0.01 0.02 -0.01 0.01 -0.04 0.03 0.07 -0.01 0.03 72 1 0.01 0.05 0.00 0.00 -0.05 0.03 0.04 0.02 0.04 73 1 -0.02 0.02 0.04 0.02 -0.03 -0.04 -0.01 -0.01 0.02 74 1 0.03 0.01 0.01 -0.03 0.00 0.01 0.02 0.05 0.08 75 8 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.07 -0.03 -0.12 76 8 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.05 0.02 0.05 77 1 -0.02 -0.01 0.03 -0.11 0.23 -0.06 -0.43 0.79 -0.11 78 8 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.01 -0.01 79 1 -0.02 -0.04 0.02 0.03 0.03 -0.02 0.00 -0.03 0.01 80 8 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.11 -0.02 -0.04 81 1 0.03 -0.04 -0.03 0.00 0.00 0.04 0.07 -0.05 -0.07 82 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 83 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.06 0.01 0.03 84 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.08 -0.07 0.00 85 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.01 86 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 0.01 87 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 88 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 89 6 0.01 0.07 0.02 -0.01 -0.05 -0.01 0.00 0.01 0.00 90 1 0.02 0.03 0.04 -0.01 -0.04 -0.02 0.00 0.01 0.00 91 1 0.01 0.11 0.03 -0.01 -0.07 -0.02 0.00 0.00 0.00 92 1 0.01 0.07 0.03 -0.01 -0.05 -0.02 0.00 0.01 0.00 93 19 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 402.7433 412.6042 414.7968 Red. masses -- 2.8192 4.3464 3.1176 Frc consts -- 0.2694 0.4360 0.3160 IR Inten -- 39.9340 39.1641 39.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 -0.01 -0.03 0.02 0.04 -0.09 2 6 -0.08 -0.03 -0.01 0.01 -0.03 0.04 0.06 -0.02 0.08 3 6 -0.08 0.03 -0.03 -0.02 0.01 0.00 0.02 -0.02 0.04 4 6 -0.01 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.03 0.01 5 6 0.01 -0.05 0.00 0.01 0.02 -0.04 0.03 0.07 -0.07 6 1 -0.11 0.06 -0.01 0.01 -0.01 -0.02 0.09 -0.09 0.00 7 1 0.02 -0.01 0.04 0.01 0.02 0.01 0.02 0.03 0.03 8 1 -0.02 -0.11 0.00 0.03 0.01 -0.04 0.11 0.16 -0.07 9 1 -0.13 -0.03 0.05 -0.02 -0.04 0.13 0.05 -0.02 0.12 10 8 -0.09 0.00 0.00 0.01 0.01 -0.02 0.08 0.01 -0.07 11 8 0.11 -0.06 -0.02 0.05 -0.10 0.03 0.04 -0.02 0.11 12 8 -0.07 0.04 0.00 -0.08 0.00 0.04 -0.08 -0.04 0.05 13 1 0.81 0.10 0.16 0.61 0.09 0.18 0.70 0.04 0.20 14 8 0.02 -0.01 0.04 0.01 0.02 -0.02 -0.01 0.03 -0.07 15 1 0.04 -0.06 -0.03 0.01 0.02 0.01 -0.03 0.09 0.00 16 6 0.05 0.01 0.00 -0.01 -0.01 -0.02 -0.05 -0.01 -0.07 17 8 0.03 0.02 0.01 -0.03 -0.01 -0.01 -0.12 -0.05 -0.07 18 8 0.08 0.01 0.05 -0.01 0.01 -0.01 -0.04 0.01 -0.03 19 6 -0.01 0.02 -0.03 0.01 -0.01 0.02 0.04 -0.04 0.08 20 1 -0.01 0.02 -0.02 0.01 0.00 0.02 0.06 -0.03 0.09 21 1 -0.02 0.06 -0.05 0.01 -0.04 0.04 0.07 -0.19 0.20 22 1 -0.03 -0.03 -0.03 0.03 0.03 0.02 0.14 0.13 0.09 23 6 0.06 -0.01 -0.03 0.00 0.01 -0.02 -0.03 0.01 0.04 24 6 0.00 0.06 -0.01 0.05 -0.02 0.06 -0.03 0.02 -0.04 25 6 -0.03 0.02 0.01 0.03 -0.01 0.08 -0.01 0.01 -0.06 26 6 -0.05 -0.08 -0.01 0.10 0.02 0.06 -0.03 0.02 -0.04 27 6 0.05 -0.07 -0.06 0.07 -0.04 0.02 -0.03 0.02 0.07 28 1 0.12 0.02 -0.02 0.05 -0.02 0.01 -0.08 -0.01 0.03 29 1 0.02 0.04 0.04 0.08 -0.05 0.07 -0.05 0.05 -0.05 30 1 -0.03 -0.15 0.01 0.18 0.01 0.07 -0.09 0.07 -0.06 31 1 0.05 -0.01 -0.05 0.03 -0.10 0.04 -0.05 0.08 0.11 32 1 0.00 0.05 -0.01 0.08 0.00 0.06 -0.05 0.00 -0.04 33 8 0.03 0.05 0.00 0.00 0.03 0.06 0.01 0.02 -0.02 34 8 0.00 0.08 -0.01 0.02 -0.13 0.03 -0.03 0.02 -0.01 35 8 -0.07 0.04 -0.01 -0.12 0.02 -0.06 0.06 -0.02 0.03 36 1 -0.06 0.01 -0.05 -0.08 -0.03 -0.18 0.04 0.01 0.11 37 8 -0.07 -0.07 0.00 0.06 0.07 -0.03 0.00 0.00 0.01 38 1 0.00 -0.09 0.12 0.01 0.07 -0.07 0.01 0.00 0.02 39 6 0.04 0.00 0.02 -0.07 0.03 -0.08 0.01 -0.01 0.03 40 8 0.01 0.05 0.01 -0.04 -0.08 -0.03 0.02 0.01 0.01 41 8 0.01 -0.05 0.02 -0.04 0.22 -0.04 0.02 -0.07 0.01 42 6 0.02 0.00 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 43 6 0.00 -0.01 0.01 0.01 0.06 -0.02 0.00 -0.02 0.01 44 6 0.00 -0.01 0.01 -0.01 0.05 -0.02 0.00 -0.02 0.01 45 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 46 6 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 47 1 0.03 0.01 0.00 -0.02 -0.02 0.03 -0.02 -0.01 -0.02 48 1 0.01 -0.01 0.01 -0.02 0.08 0.01 0.00 -0.03 -0.01 49 1 0.01 0.01 0.01 0.00 -0.03 0.00 -0.01 0.03 0.00 50 1 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 51 1 0.01 -0.01 0.02 0.01 0.07 -0.03 0.01 -0.02 0.01 52 8 -0.01 -0.02 0.01 -0.02 0.08 -0.01 0.02 -0.03 0.00 53 8 0.01 0.00 -0.01 0.05 -0.06 0.02 -0.01 0.03 0.00 54 8 -0.01 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 55 1 -0.01 0.01 -0.01 0.10 -0.23 0.07 -0.03 0.08 -0.02 56 8 0.03 -0.02 0.00 -0.04 0.03 0.01 0.01 0.00 -0.01 57 1 0.04 -0.01 -0.02 -0.14 -0.01 -0.12 0.06 0.01 0.06 58 6 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 0.01 0.01 59 8 -0.01 0.01 0.00 0.04 -0.08 0.02 -0.01 0.02 -0.01 60 8 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 -0.01 0.01 61 6 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 62 1 -0.01 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 63 1 0.01 -0.01 0.00 -0.08 0.03 -0.01 0.02 -0.01 0.00 64 1 -0.02 -0.02 -0.01 0.07 0.09 0.03 -0.02 -0.02 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 66 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 67 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 68 6 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 69 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 0.00 70 1 -0.01 -0.01 0.00 0.01 0.02 0.02 0.01 0.00 -0.01 71 1 -0.01 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 72 1 0.00 -0.02 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 73 1 0.00 -0.01 -0.01 -0.01 0.00 0.04 0.00 0.00 -0.01 74 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 76 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 77 1 0.04 -0.08 0.01 -0.03 0.10 -0.03 -0.02 0.03 0.00 78 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 79 1 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 80 8 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 81 1 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 82 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 83 8 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 84 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 85 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 86 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 87 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 88 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 89 6 0.01 0.06 0.01 -0.03 -0.10 -0.03 0.00 0.01 0.01 90 1 0.02 0.05 0.01 -0.03 -0.09 -0.03 0.00 0.01 0.01 91 1 0.02 0.06 0.01 -0.04 -0.10 -0.03 0.00 0.02 0.01 92 1 0.02 0.07 0.02 -0.03 -0.10 -0.04 0.00 -0.01 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 419.1974 423.1105 437.3693 Red. masses -- 5.4943 3.2189 1.8329 Frc consts -- 0.5689 0.3395 0.2066 IR Inten -- 11.1980 25.8339 40.6811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.03 -0.11 0.05 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.06 0.05 0.01 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.04 0.02 -0.09 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 -0.06 0.02 -0.06 0.00 0.00 0.00 6 1 0.02 -0.01 -0.02 0.10 -0.02 -0.17 0.00 0.00 0.00 7 1 -0.01 0.00 -0.02 -0.07 0.02 -0.13 0.00 0.00 0.00 8 1 -0.01 0.02 -0.01 -0.13 -0.04 -0.06 0.00 0.00 0.00 9 1 0.02 0.02 -0.03 0.07 0.05 0.01 0.00 0.00 0.00 10 8 0.02 0.00 0.00 0.10 0.01 0.01 0.00 0.00 0.00 11 8 -0.03 0.04 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 -0.07 0.00 0.03 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.70 0.13 0.20 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.03 -0.06 0.07 0.00 0.00 -0.01 16 6 0.00 -0.01 0.01 0.03 -0.05 0.09 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.14 0.05 0.11 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.01 -0.10 -0.03 -0.03 0.01 -0.01 0.00 19 6 0.00 0.00 -0.01 -0.04 0.03 -0.07 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 -0.07 0.00 -0.09 0.00 0.00 -0.01 21 1 0.00 0.02 -0.02 -0.06 0.21 -0.22 0.00 0.01 -0.01 22 1 -0.02 -0.02 -0.01 -0.15 -0.17 -0.08 0.00 0.00 0.00 23 6 -0.02 0.00 0.02 -0.04 0.00 0.02 0.00 0.00 0.00 24 6 -0.02 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 25 6 -0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 26 6 -0.05 -0.01 -0.03 0.00 0.03 -0.01 0.00 0.00 0.00 27 6 -0.04 0.02 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 28 1 -0.04 0.01 0.00 -0.08 -0.01 0.01 0.00 0.00 0.00 29 1 -0.04 0.03 -0.04 -0.03 -0.01 -0.02 0.00 0.00 0.00 30 1 -0.09 0.01 -0.04 0.00 0.06 -0.01 0.01 0.00 0.00 31 1 -0.03 0.06 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 32 1 -0.02 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 33 8 -0.01 -0.01 -0.03 -0.01 -0.04 -0.02 0.00 0.00 0.00 34 8 -0.01 0.06 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 35 8 0.07 -0.01 0.04 0.03 -0.01 0.01 0.00 0.00 0.00 36 1 0.07 0.05 0.10 0.02 0.00 0.04 0.00 0.00 -0.01 37 8 -0.03 -0.02 0.02 0.03 0.02 0.00 0.00 0.00 0.00 38 1 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.00 0.00 0.00 39 6 0.03 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.02 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.02 -0.10 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 42 6 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.11 0.06 0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 44 6 0.02 0.05 0.06 0.00 -0.01 0.00 0.00 -0.01 0.00 45 6 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 47 1 0.06 -0.05 0.07 0.00 0.01 0.00 -0.01 0.00 -0.01 48 1 0.06 0.07 0.06 0.00 -0.01 0.00 0.00 -0.02 -0.02 49 1 0.07 0.04 0.08 0.00 -0.01 -0.01 -0.01 0.00 -0.01 50 1 0.03 -0.10 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 51 1 0.17 0.09 0.11 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 52 8 -0.11 0.03 0.04 0.01 0.00 0.00 0.01 -0.02 -0.01 53 8 0.22 -0.11 0.03 -0.03 0.01 0.00 -0.03 0.01 0.01 54 8 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 55 1 0.14 -0.28 0.04 -0.01 0.03 -0.01 0.03 -0.09 0.02 56 8 -0.06 0.02 -0.07 0.00 0.00 0.00 0.01 0.00 0.01 57 1 -0.05 0.01 0.04 0.00 0.00 0.02 0.01 0.00 -0.01 58 6 -0.02 -0.09 -0.13 0.00 0.01 0.01 0.00 0.01 0.01 59 8 0.07 -0.18 0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 60 8 -0.13 0.14 -0.09 0.01 -0.01 0.01 0.01 -0.01 0.01 61 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 0.08 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 63 1 -0.22 0.06 -0.03 0.02 0.00 0.00 0.02 0.00 0.00 64 1 0.12 0.18 0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 65 6 0.01 0.00 0.11 0.00 0.00 -0.01 0.01 0.02 0.02 66 6 -0.02 -0.02 0.02 0.01 0.01 0.00 0.04 -0.02 -0.01 67 6 -0.03 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.07 68 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.07 0.03 -0.07 69 6 0.04 -0.03 0.04 0.00 0.01 0.00 -0.03 0.06 -0.01 70 1 0.02 0.07 0.10 0.00 0.00 -0.01 -0.01 0.00 0.02 71 1 -0.01 0.06 -0.02 0.01 0.00 0.00 -0.02 0.09 -0.08 72 1 0.01 -0.01 -0.04 -0.01 0.01 0.00 -0.05 0.10 -0.08 73 1 -0.03 -0.02 0.03 0.00 0.01 0.00 -0.03 0.07 0.02 74 1 -0.01 -0.03 0.02 0.01 0.01 0.00 0.02 -0.01 0.00 75 8 -0.08 -0.06 -0.02 0.01 0.01 0.00 0.11 0.02 0.06 76 8 0.04 -0.02 0.03 0.00 0.00 0.00 0.07 -0.06 -0.01 77 1 -0.17 0.46 -0.17 0.01 -0.03 0.02 -0.23 0.58 -0.22 78 8 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.03 -0.01 0.01 79 1 -0.06 -0.03 0.03 0.02 0.02 -0.02 -0.36 -0.47 0.29 80 8 -0.03 0.02 0.02 0.01 -0.02 -0.01 -0.09 -0.03 0.04 81 1 0.01 0.03 0.05 0.01 0.00 -0.02 -0.07 -0.01 0.05 82 6 0.01 0.01 0.04 0.00 -0.01 -0.01 0.00 0.00 0.01 83 8 0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 84 8 -0.04 0.02 -0.03 0.01 -0.01 0.00 0.03 -0.01 -0.01 85 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.08 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 87 1 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 88 1 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 89 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.04 0.02 0.00 0.00 0.01 0.00 0.00 0.00 91 1 0.01 0.05 0.02 0.00 0.01 0.01 0.00 0.00 0.00 92 1 0.01 0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 448.5899 454.9940 457.1289 Red. masses -- 4.7853 4.1308 3.9341 Frc consts -- 0.5674 0.5038 0.4844 IR Inten -- 17.3850 14.2685 13.0159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 0.04 0.04 0.01 -0.02 -0.03 2 6 0.00 0.00 -0.01 0.02 0.00 -0.04 0.00 0.02 0.03 3 6 0.01 -0.01 0.02 0.05 -0.03 0.06 -0.03 0.02 -0.03 4 6 0.02 0.00 0.02 0.07 0.02 0.08 -0.05 -0.02 -0.04 5 6 0.01 0.00 0.03 0.04 0.02 0.12 -0.03 -0.01 -0.07 6 1 0.00 -0.02 0.04 0.02 -0.09 0.15 0.00 0.05 -0.10 7 1 0.02 0.00 0.02 0.07 0.03 0.05 -0.05 -0.03 -0.03 8 1 0.02 0.03 0.03 0.07 0.09 0.12 -0.04 -0.05 -0.07 9 1 0.00 0.00 -0.02 0.03 0.00 -0.07 -0.01 0.02 0.02 10 8 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.02 0.00 -0.02 11 8 0.00 0.01 -0.01 -0.02 0.00 -0.08 0.00 0.03 0.05 12 8 -0.01 -0.01 0.00 -0.03 -0.05 0.02 0.02 0.03 -0.02 13 1 0.06 -0.02 0.01 0.26 -0.04 0.07 -0.13 0.01 -0.05 14 8 -0.01 0.00 -0.02 -0.02 0.03 -0.08 0.01 -0.03 0.05 15 1 -0.01 0.04 0.00 -0.05 0.15 -0.01 0.02 -0.10 0.00 16 6 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 17 8 -0.01 0.00 -0.01 -0.03 -0.02 -0.01 0.01 0.01 0.00 18 8 0.01 -0.01 -0.01 -0.03 0.00 -0.03 0.02 0.00 0.02 19 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.01 -0.01 20 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.01 -0.01 21 1 0.00 -0.01 0.01 0.00 -0.05 0.04 0.00 0.02 -0.02 22 1 0.01 0.01 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.01 0.01 -0.04 -0.08 0.01 0.03 0.08 24 6 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 0.06 -0.05 25 6 -0.01 0.01 -0.02 -0.04 0.03 0.02 0.01 0.00 -0.10 26 6 -0.03 0.00 -0.03 -0.01 0.02 -0.06 -0.10 -0.05 -0.01 27 6 -0.02 0.00 -0.03 -0.04 0.01 -0.13 0.00 0.01 0.09 28 1 0.02 0.00 -0.01 0.04 0.00 -0.09 0.02 -0.02 0.11 29 1 -0.05 0.03 -0.02 -0.14 0.02 -0.01 0.05 0.07 -0.05 30 1 -0.04 -0.02 -0.03 0.00 -0.06 -0.04 -0.18 0.00 -0.04 31 1 -0.01 0.03 -0.03 -0.05 0.02 -0.12 0.04 0.09 0.07 32 1 0.01 -0.01 0.00 0.04 -0.02 0.04 -0.04 0.00 -0.06 33 8 -0.01 -0.01 0.01 -0.07 -0.10 -0.01 0.10 0.14 0.05 34 8 0.02 -0.01 0.03 0.06 0.01 0.05 0.01 -0.04 0.05 35 8 0.01 0.00 0.02 -0.03 0.05 0.03 0.08 -0.07 0.02 36 1 0.02 0.05 0.03 -0.04 0.04 0.02 0.08 0.02 0.10 37 8 0.00 -0.02 0.01 0.06 0.00 0.03 -0.12 -0.07 0.00 38 1 -0.01 -0.01 -0.01 0.00 0.03 -0.08 -0.04 -0.10 0.12 39 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.04 0.01 -0.02 40 8 0.00 0.01 0.00 -0.01 0.04 0.01 0.00 -0.04 -0.02 41 8 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 0.07 -0.02 42 6 0.01 0.00 0.01 0.04 0.04 0.02 0.00 0.03 0.03 43 6 0.00 0.01 0.02 -0.06 0.04 -0.06 -0.04 0.04 -0.05 44 6 0.04 0.01 0.04 0.05 0.01 -0.01 0.05 0.01 -0.01 45 6 0.06 -0.01 0.06 0.05 -0.08 0.03 0.04 -0.05 0.03 46 6 0.06 -0.01 0.04 0.09 -0.02 0.05 0.06 -0.01 0.06 47 1 0.04 0.02 0.03 0.08 0.06 0.07 0.02 0.04 0.06 48 1 0.11 0.05 0.07 0.09 0.12 0.09 0.07 0.10 0.08 49 1 0.08 0.00 0.07 0.04 -0.10 0.03 0.02 -0.05 0.02 50 1 0.08 -0.06 0.04 0.08 -0.01 0.06 0.07 -0.01 0.06 51 1 -0.02 0.01 0.00 -0.10 -0.02 -0.12 -0.08 -0.02 -0.10 52 8 -0.01 0.04 0.02 -0.03 0.13 0.01 -0.01 0.12 0.01 53 8 0.00 -0.07 0.02 -0.09 -0.04 0.01 -0.07 -0.04 0.01 54 8 0.00 0.03 -0.03 0.07 -0.06 -0.03 0.06 -0.07 -0.02 55 1 0.21 -0.41 0.02 -0.14 0.53 -0.18 -0.18 0.64 -0.21 56 8 -0.05 0.02 -0.05 -0.07 -0.05 -0.03 -0.06 -0.02 -0.03 57 1 -0.07 -0.01 0.05 -0.10 -0.08 0.05 -0.08 -0.05 0.06 58 6 -0.01 -0.03 -0.04 0.00 0.00 -0.02 -0.02 -0.02 -0.01 59 8 0.02 -0.06 0.00 0.00 -0.01 0.01 0.02 -0.04 0.01 60 8 -0.04 0.05 -0.04 -0.01 0.01 -0.01 -0.02 0.01 -0.02 61 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 62 1 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 63 1 -0.07 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.00 0.01 64 1 0.04 0.05 0.01 0.01 -0.01 0.01 0.04 0.03 0.02 65 6 0.04 0.07 -0.17 -0.03 -0.02 -0.01 -0.02 -0.01 -0.03 66 6 0.00 0.04 0.00 0.02 0.00 0.01 0.02 0.01 0.00 67 6 -0.01 -0.06 0.05 0.03 0.01 -0.04 0.02 0.00 -0.03 68 6 -0.08 -0.04 0.04 0.00 0.01 -0.04 -0.01 0.00 -0.03 69 6 0.01 0.06 -0.02 -0.05 -0.03 -0.01 -0.03 -0.01 0.00 70 1 0.10 0.02 -0.17 -0.05 -0.04 0.00 -0.03 -0.03 -0.02 71 1 0.00 -0.09 0.06 0.05 0.06 -0.05 0.03 0.04 -0.03 72 1 -0.08 -0.10 0.04 0.02 0.05 -0.05 0.00 0.03 -0.03 73 1 0.19 0.07 0.06 -0.07 -0.01 0.02 -0.03 0.00 0.02 74 1 -0.14 0.09 -0.01 0.06 0.00 0.02 0.03 0.01 0.01 75 8 0.17 0.18 -0.03 -0.02 -0.03 0.02 0.01 0.00 0.01 76 8 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.01 0.00 77 1 0.17 -0.39 0.15 0.00 0.02 0.01 0.02 -0.04 0.03 78 8 0.02 -0.03 0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 79 1 0.05 0.05 -0.04 -0.04 -0.13 0.07 -0.05 -0.12 0.07 80 8 -0.11 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.02 0.02 81 1 -0.10 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.02 -0.01 82 6 -0.05 -0.10 -0.08 0.01 0.03 -0.01 0.00 0.01 -0.02 83 8 -0.10 -0.02 0.07 0.04 0.01 0.00 0.02 0.00 0.01 84 8 0.15 -0.14 0.02 -0.04 0.05 0.01 -0.01 0.02 0.01 85 6 -0.12 0.02 0.01 0.04 -0.01 -0.01 0.02 0.00 0.00 86 1 -0.16 0.05 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 87 1 -0.13 0.03 -0.01 0.04 -0.01 -0.01 0.02 -0.01 -0.01 88 1 -0.08 -0.01 -0.02 0.04 -0.01 -0.01 0.02 -0.01 -0.01 89 6 0.00 0.01 0.00 0.01 0.05 0.00 -0.01 -0.06 -0.01 90 1 0.00 0.00 0.00 0.02 0.04 0.00 -0.01 -0.05 0.00 91 1 0.00 0.01 0.00 0.02 0.04 0.00 -0.01 -0.05 -0.01 92 1 0.00 0.02 0.00 0.01 0.07 0.00 -0.01 -0.07 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 80 81 A A A Frequencies -- 466.3514 469.3824 474.6899 Red. masses -- 2.1930 2.9111 1.3899 Frc consts -- 0.2810 0.3779 0.1845 IR Inten -- 112.8440 39.5953 149.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.01 0.03 0.04 0.00 0.00 0.00 2 6 -0.01 -0.03 0.03 0.01 0.04 -0.05 -0.01 -0.01 0.00 3 6 -0.03 0.02 -0.03 0.05 -0.03 0.05 -0.01 0.00 -0.01 4 6 -0.04 0.00 -0.04 0.06 0.01 0.06 -0.01 0.00 -0.01 5 6 -0.02 -0.02 -0.06 0.03 0.03 0.09 0.00 0.00 -0.01 6 1 -0.03 0.06 -0.07 0.03 -0.08 0.11 -0.01 0.01 -0.01 7 1 -0.03 0.00 -0.02 0.05 0.02 0.03 -0.01 0.00 0.00 8 1 -0.03 -0.08 -0.06 0.04 0.11 0.09 0.00 -0.01 -0.01 9 1 -0.03 -0.03 0.10 0.04 0.04 -0.14 -0.01 -0.01 0.01 10 8 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 0.00 0.00 11 8 0.06 -0.06 0.05 -0.08 0.06 -0.08 0.01 -0.01 0.01 12 8 0.01 0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.18 0.04 -0.02 0.27 -0.05 0.05 -0.05 0.00 -0.01 14 8 0.02 0.00 0.03 -0.02 0.01 -0.05 0.00 0.00 0.01 15 1 0.03 -0.07 0.00 -0.04 0.11 -0.01 0.00 -0.01 0.00 16 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.00 0.00 17 8 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.01 0.00 0.01 19 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 21 1 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 6 -0.05 -0.01 -0.01 0.07 0.01 -0.01 -0.01 0.00 0.00 24 6 -0.02 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.02 -0.03 0.01 0.00 0.00 0.00 26 6 0.05 0.05 0.00 -0.01 -0.05 0.04 0.00 0.01 0.00 27 6 -0.02 0.00 0.02 0.05 -0.01 -0.03 0.00 0.00 0.00 28 1 -0.08 0.01 -0.03 0.11 -0.01 0.02 -0.01 0.00 0.00 29 1 -0.05 -0.01 0.01 0.10 -0.04 0.03 -0.01 0.00 0.00 30 1 0.07 0.05 0.00 0.00 -0.06 0.05 0.00 0.01 0.00 31 1 -0.06 -0.03 0.06 0.10 -0.02 -0.08 -0.01 0.00 0.01 32 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 33 8 -0.06 -0.06 -0.03 0.06 0.05 0.02 -0.01 -0.01 0.00 34 8 -0.02 0.00 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 35 8 -0.04 0.03 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 36 1 -0.03 0.01 -0.03 0.03 -0.01 -0.05 -0.01 0.00 0.00 37 8 0.08 0.05 0.00 -0.06 -0.04 -0.01 0.01 0.01 0.00 38 1 0.02 0.07 -0.07 -0.01 -0.06 0.06 0.00 0.01 -0.01 39 6 0.01 -0.01 0.03 0.00 0.01 -0.03 0.00 0.00 0.00 40 8 0.02 0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 41 8 0.01 -0.05 0.00 -0.02 0.05 0.00 0.00 -0.01 0.00 42 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 43 6 0.02 0.00 0.00 0.03 -0.02 0.03 -0.01 0.00 -0.01 44 6 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 45 6 -0.01 0.03 -0.01 -0.02 0.08 -0.03 0.00 -0.01 0.00 46 6 -0.01 0.02 -0.02 -0.04 0.03 -0.03 0.00 0.00 0.00 47 1 0.00 -0.01 0.02 -0.03 -0.03 -0.01 0.01 0.00 0.01 48 1 -0.05 0.00 0.01 -0.11 -0.06 -0.03 0.01 0.01 0.00 49 1 -0.01 0.04 -0.01 -0.02 0.09 -0.04 -0.01 -0.02 0.00 50 1 0.00 0.03 -0.03 -0.05 0.03 -0.03 0.00 0.00 0.00 51 1 0.03 0.00 0.01 0.06 0.00 0.06 -0.01 0.00 -0.02 52 8 -0.01 0.02 0.02 0.00 -0.05 0.01 0.00 0.02 0.00 53 8 0.04 -0.03 0.01 0.06 -0.01 0.00 -0.01 -0.01 0.00 54 8 0.00 -0.08 0.01 -0.04 -0.07 0.02 0.01 0.00 0.00 55 1 -0.30 0.78 -0.21 -0.29 0.64 -0.17 -0.01 0.05 -0.01 56 8 0.03 0.02 0.01 0.08 0.07 0.03 -0.01 -0.01 0.00 57 1 0.02 0.03 -0.08 0.06 0.08 -0.12 -0.01 -0.01 0.00 58 6 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 59 8 0.02 -0.04 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 60 8 -0.02 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 63 1 -0.04 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 64 1 0.03 0.03 0.01 0.02 0.03 0.00 0.00 0.00 0.00 65 6 0.02 0.02 0.00 0.03 0.02 0.02 0.00 0.01 0.01 66 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 67 6 -0.01 -0.01 0.02 -0.03 0.00 0.02 -0.02 0.01 -0.04 68 6 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.02 0.03 -0.04 69 6 0.02 0.01 0.02 0.03 0.03 0.02 -0.01 0.04 0.00 70 1 0.04 0.03 0.00 0.04 0.03 0.02 0.00 0.00 0.01 71 1 -0.03 -0.02 0.03 -0.04 -0.02 0.02 0.01 0.03 -0.04 72 1 -0.02 -0.03 0.02 -0.02 -0.01 0.02 -0.03 0.07 -0.04 73 1 0.05 0.01 0.02 0.05 0.02 0.01 -0.02 0.05 0.02 74 1 -0.04 0.01 -0.01 -0.03 0.00 -0.01 0.02 0.01 0.03 75 8 0.03 0.02 -0.01 0.03 0.02 0.00 0.04 0.02 0.03 76 8 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.05 -0.05 0.02 77 1 0.01 -0.03 0.00 -0.03 0.08 -0.04 -0.08 0.25 -0.10 78 8 0.00 0.02 -0.01 -0.03 0.01 0.00 -0.08 -0.04 0.02 79 1 -0.11 -0.08 0.06 0.05 0.12 -0.07 0.55 0.62 -0.40 80 8 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.01 81 1 -0.02 -0.04 0.04 -0.01 -0.01 0.01 -0.02 0.12 -0.09 82 6 -0.01 -0.03 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 83 8 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 84 8 0.02 -0.03 -0.01 0.02 -0.03 -0.02 0.01 0.00 0.00 85 6 -0.03 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 86 1 -0.03 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 87 1 -0.03 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 88 1 -0.03 0.01 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 89 6 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 90 1 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 91 1 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 92 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 483.1373 485.3523 509.8334 Red. masses -- 5.5874 7.9848 5.2828 Frc consts -- 0.7684 1.1082 0.8090 IR Inten -- 21.4315 3.6122 13.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.06 0.19 0.02 0.00 -0.02 -0.01 2 6 -0.02 -0.03 0.00 0.10 0.13 0.06 0.00 -0.03 0.03 3 6 -0.02 -0.03 -0.02 0.08 0.20 0.05 -0.02 0.01 -0.01 4 6 0.00 0.03 -0.02 -0.05 -0.17 0.07 -0.02 0.01 -0.02 5 6 0.00 0.02 -0.02 -0.04 -0.12 0.01 -0.01 -0.02 -0.03 6 1 -0.04 -0.01 -0.01 0.19 0.17 -0.09 -0.01 0.02 -0.03 7 1 0.00 0.03 -0.03 -0.06 -0.23 0.14 -0.01 0.01 -0.01 8 1 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.02 -0.07 -0.02 9 1 0.00 -0.03 0.01 -0.05 0.13 0.16 0.00 -0.03 0.07 10 8 -0.05 0.02 -0.01 0.25 -0.11 0.03 -0.01 0.01 0.00 11 8 0.03 -0.01 0.02 -0.09 -0.07 -0.05 0.04 -0.03 0.04 12 8 0.01 -0.03 0.03 -0.07 0.26 -0.17 0.00 0.01 0.01 13 1 -0.10 0.01 0.02 0.25 0.02 -0.19 -0.09 0.02 0.00 14 8 0.01 0.03 -0.02 -0.06 -0.23 0.17 0.02 0.02 0.01 15 1 0.01 0.02 -0.01 -0.04 -0.27 0.09 0.02 -0.03 0.01 16 6 0.02 -0.02 -0.01 -0.08 0.12 0.02 0.00 0.00 -0.01 17 8 0.01 0.01 0.01 -0.06 -0.05 -0.08 -0.01 0.00 -0.01 18 8 0.01 0.01 0.01 0.03 -0.04 -0.05 0.01 0.01 0.01 19 6 0.00 0.01 0.00 0.02 -0.03 0.03 0.01 0.01 -0.01 20 1 0.00 0.00 -0.01 0.04 -0.01 0.05 0.01 0.01 0.00 21 1 0.00 0.02 -0.02 0.03 -0.13 0.11 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 0.09 0.08 0.03 0.01 0.01 -0.01 23 6 -0.01 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.04 0.02 24 6 0.00 -0.03 0.01 0.01 -0.01 0.02 0.09 -0.10 0.09 25 6 -0.02 0.01 -0.01 -0.02 0.02 0.02 -0.08 0.06 -0.07 26 6 -0.01 0.02 -0.02 0.01 -0.01 -0.04 -0.13 0.04 -0.15 27 6 -0.01 0.01 0.01 0.00 -0.02 -0.06 -0.07 0.05 -0.04 28 1 -0.01 -0.01 0.01 0.03 0.00 -0.03 0.02 -0.06 0.03 29 1 -0.06 0.01 -0.02 -0.06 0.02 0.00 -0.30 0.07 -0.13 30 1 -0.02 0.03 -0.02 0.03 -0.05 -0.02 -0.23 0.00 -0.15 31 1 -0.02 0.03 0.02 0.01 -0.01 -0.06 -0.05 0.25 -0.01 32 1 0.00 -0.03 0.01 0.03 0.00 0.02 0.10 -0.13 0.10 33 8 0.00 -0.03 0.01 -0.01 -0.03 -0.01 0.07 -0.11 0.04 34 8 0.01 -0.04 0.03 0.01 0.00 0.01 0.17 0.00 0.14 35 8 -0.01 0.00 0.01 -0.04 0.03 0.00 0.02 0.03 0.05 36 1 0.09 0.16 -0.03 -0.01 0.05 -0.02 -0.02 0.08 0.16 37 8 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 -0.06 0.05 38 1 0.02 0.01 -0.03 -0.02 0.02 -0.06 0.03 -0.04 0.01 39 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.01 -0.06 40 8 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.04 41 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.02 42 6 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.11 0.00 -0.05 43 6 -0.05 -0.09 0.08 -0.01 -0.02 0.02 -0.03 -0.04 0.01 44 6 0.04 -0.03 0.17 0.00 -0.01 0.04 -0.07 -0.04 -0.03 45 6 0.15 0.18 0.12 0.03 0.05 0.02 0.01 0.00 -0.09 46 6 0.07 0.03 0.05 0.02 0.01 0.01 0.06 0.03 0.01 47 1 -0.04 -0.01 -0.07 -0.01 0.00 -0.02 0.15 -0.01 0.01 48 1 0.09 -0.07 0.12 0.01 -0.02 0.02 -0.11 -0.09 -0.07 49 1 0.24 0.27 0.14 0.05 0.07 0.03 0.00 -0.03 -0.09 50 1 0.13 -0.15 0.04 0.02 -0.03 0.02 -0.08 0.08 0.10 51 1 -0.07 -0.07 0.07 -0.01 -0.01 0.02 0.00 0.00 0.05 52 8 0.01 -0.14 -0.01 0.00 -0.04 0.00 -0.02 -0.03 0.01 53 8 -0.10 0.02 -0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.04 54 8 -0.15 -0.06 -0.06 -0.04 -0.02 -0.01 -0.07 0.00 0.02 55 1 0.05 -0.08 -0.27 0.00 -0.01 -0.06 -0.06 -0.07 0.06 56 8 0.09 0.24 -0.05 0.03 0.06 -0.01 0.05 0.05 0.03 57 1 -0.03 0.20 -0.19 0.00 0.05 -0.06 0.03 0.03 0.03 58 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.05 0.01 -0.05 59 8 0.03 -0.05 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 60 8 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.04 0.01 61 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 62 1 0.00 0.04 0.00 0.00 0.01 0.00 -0.03 -0.03 -0.01 63 1 -0.06 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 64 1 0.04 0.06 0.00 0.01 0.01 0.00 -0.05 -0.04 -0.01 65 6 -0.06 -0.04 -0.06 -0.01 -0.01 -0.01 0.03 -0.01 0.03 66 6 0.02 0.02 0.03 0.00 0.00 0.00 -0.03 -0.04 -0.04 67 6 0.06 0.01 -0.08 0.01 0.00 -0.02 -0.07 0.00 0.08 68 6 0.00 -0.02 -0.11 0.00 0.00 -0.02 0.04 0.00 0.09 69 6 -0.06 -0.04 -0.06 -0.01 -0.01 -0.02 0.05 0.01 -0.03 70 1 -0.09 -0.08 -0.06 -0.02 -0.02 -0.01 -0.01 -0.05 0.03 71 1 0.13 0.10 -0.10 0.02 0.02 -0.02 -0.17 -0.10 0.10 72 1 0.03 0.05 -0.12 0.01 0.01 -0.02 0.04 -0.10 0.11 73 1 -0.08 -0.03 -0.05 -0.02 0.00 -0.02 0.05 0.00 -0.04 74 1 0.07 0.02 0.06 0.01 0.00 0.01 -0.06 -0.06 -0.07 75 8 -0.06 -0.03 0.00 -0.01 0.00 0.01 0.04 0.00 0.06 76 8 0.01 0.05 0.04 0.01 0.00 0.01 0.01 -0.08 -0.05 77 1 0.07 -0.07 0.07 0.00 0.02 0.00 -0.09 0.17 -0.15 78 8 0.04 -0.05 0.02 0.00 -0.01 0.01 -0.06 0.08 -0.03 79 1 0.17 -0.01 -0.02 0.05 0.03 -0.02 -0.14 0.09 -0.02 80 8 -0.03 -0.05 0.03 -0.01 0.00 0.01 0.07 0.05 -0.04 81 1 0.00 0.13 -0.06 -0.01 -0.02 0.03 0.05 -0.13 0.06 82 6 0.00 0.04 -0.03 0.00 0.01 -0.01 0.00 0.00 0.02 83 8 0.05 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 84 8 -0.03 0.05 0.03 -0.01 0.01 0.01 -0.02 0.00 0.00 85 6 0.05 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.01 86 1 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 87 1 0.05 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 88 1 0.06 -0.02 -0.02 0.01 0.00 0.00 -0.03 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.02 -0.05 0.01 91 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 92 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.04 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 530.2509 553.0219 559.0603 Red. masses -- 4.5818 4.7121 6.2521 Frc consts -- 0.7590 0.8491 1.1513 IR Inten -- 0.6696 7.6852 2.2335 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.06 -0.06 -0.12 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 -0.05 0.01 0.03 0.00 0.01 -0.01 3 6 -0.01 0.00 0.00 -0.09 0.01 0.15 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.09 -0.06 0.18 0.01 0.00 0.00 5 6 0.00 0.01 -0.01 0.03 0.21 -0.07 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 -0.11 0.02 0.17 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 -0.12 -0.19 0.29 0.01 0.00 0.00 8 1 0.00 0.01 -0.01 0.24 0.51 -0.08 0.00 0.01 0.00 9 1 0.00 -0.01 0.03 -0.01 0.02 0.06 0.00 0.01 -0.02 10 8 0.00 0.01 0.00 0.04 0.09 -0.13 0.00 0.00 0.00 11 8 0.01 -0.01 0.01 0.06 0.01 0.02 -0.01 0.01 -0.01 12 8 0.00 0.01 0.00 0.04 0.01 -0.05 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.01 -0.06 -0.22 -0.14 0.02 0.00 0.00 14 8 0.00 -0.01 0.00 -0.11 -0.15 -0.03 0.00 0.00 0.00 15 1 0.00 -0.02 -0.01 -0.10 -0.04 -0.13 0.00 0.01 0.00 16 6 0.01 -0.01 0.00 0.04 -0.09 0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.10 0.03 0.11 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.10 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 -0.03 -0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.11 -0.11 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.10 -0.13 0.02 0.00 0.00 0.00 23 6 0.04 -0.02 0.01 0.08 -0.02 -0.06 -0.02 0.02 0.00 24 6 0.02 -0.06 0.05 -0.04 -0.01 0.01 -0.05 0.03 -0.03 25 6 -0.04 0.01 -0.02 -0.03 -0.02 0.02 0.01 -0.02 0.02 26 6 -0.05 0.02 -0.06 0.01 -0.01 -0.01 0.04 -0.01 0.04 27 6 0.00 0.03 -0.01 0.05 0.00 -0.02 0.02 -0.02 0.01 28 1 0.03 -0.04 0.02 0.11 -0.06 -0.04 -0.01 0.04 0.00 29 1 -0.14 -0.01 -0.05 -0.03 -0.03 0.01 0.07 -0.01 0.04 30 1 -0.09 0.01 -0.06 0.02 -0.03 0.00 0.07 0.00 0.04 31 1 0.02 0.12 -0.01 0.03 0.01 0.00 0.01 -0.08 0.01 32 1 0.04 -0.07 0.06 -0.03 -0.01 0.01 -0.05 0.04 -0.04 33 8 0.05 -0.06 0.02 -0.01 -0.01 0.01 -0.02 0.04 0.00 34 8 0.05 0.03 0.02 -0.03 0.02 -0.01 -0.07 -0.08 -0.03 35 8 0.01 0.02 0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.01 36 1 -0.05 -0.04 0.08 -0.01 0.01 -0.01 0.00 -0.01 -0.03 37 8 0.00 -0.03 0.02 0.01 -0.01 0.00 0.01 0.02 -0.01 38 1 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 39 6 -0.01 0.01 -0.04 0.05 0.00 -0.05 0.00 0.00 0.02 40 8 -0.03 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 0.01 41 8 -0.02 0.06 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.00 42 6 0.08 -0.03 -0.04 0.03 0.00 -0.02 0.18 0.05 0.14 43 6 0.07 0.01 0.03 -0.01 0.00 -0.01 0.01 -0.11 0.08 44 6 -0.05 0.00 -0.06 0.01 0.01 0.01 -0.03 -0.10 -0.06 45 6 -0.09 -0.02 -0.08 0.00 0.01 0.03 -0.07 -0.01 -0.07 46 6 -0.05 0.02 -0.05 0.00 0.01 0.00 0.05 0.12 0.05 47 1 0.12 -0.08 0.04 0.04 -0.03 0.01 0.24 -0.03 0.26 48 1 -0.11 -0.06 -0.11 0.03 0.02 0.02 -0.06 -0.20 -0.16 49 1 -0.11 -0.05 -0.09 0.00 0.02 0.03 -0.15 -0.01 -0.12 50 1 -0.13 0.11 -0.01 0.02 -0.01 -0.01 0.10 0.38 -0.05 51 1 0.10 0.01 0.07 -0.01 -0.01 -0.02 0.00 -0.13 0.08 52 8 -0.02 -0.03 0.02 -0.01 0.00 0.00 0.19 0.06 0.16 53 8 0.06 0.10 0.05 -0.01 -0.02 0.00 -0.08 0.13 -0.04 54 8 0.01 0.00 0.03 0.01 0.00 -0.01 -0.02 0.02 0.02 55 1 -0.08 0.10 0.07 0.02 0.01 -0.02 -0.04 -0.09 0.12 56 8 0.01 -0.05 0.03 0.00 -0.01 -0.01 0.03 -0.04 0.04 57 1 0.07 -0.01 0.03 0.01 0.00 0.00 0.11 0.01 0.07 58 6 0.06 0.01 -0.04 0.03 0.00 -0.01 0.07 -0.07 -0.11 59 8 -0.03 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.17 -0.07 60 8 -0.01 0.05 0.02 0.00 0.01 0.01 -0.09 0.22 -0.05 61 6 -0.04 -0.03 -0.01 -0.01 -0.01 0.00 -0.12 -0.07 -0.01 62 1 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.08 -0.02 0.01 63 1 0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.23 -0.07 -0.01 64 1 -0.07 -0.05 -0.01 -0.02 -0.02 0.00 -0.04 0.01 0.01 65 6 -0.01 0.06 0.06 0.00 -0.01 -0.01 -0.03 -0.05 -0.07 66 6 0.04 0.07 0.06 0.00 -0.01 -0.01 0.01 -0.02 0.00 67 6 0.10 0.00 -0.11 -0.01 0.00 0.01 0.00 0.00 0.00 68 6 -0.08 0.01 -0.10 0.01 0.00 0.01 0.01 0.01 0.01 69 6 -0.03 0.03 0.10 0.01 -0.01 -0.01 -0.03 0.00 -0.06 70 1 0.06 0.21 0.04 0.00 -0.02 -0.01 -0.03 -0.14 -0.06 71 1 0.24 0.12 -0.14 -0.03 -0.01 0.02 -0.01 -0.01 0.01 72 1 -0.12 0.19 -0.13 0.01 -0.03 0.02 0.02 -0.01 0.01 73 1 -0.03 0.01 0.06 0.01 0.00 0.00 -0.04 -0.02 -0.11 74 1 0.07 0.10 0.11 -0.01 -0.01 -0.01 0.03 -0.03 -0.01 75 8 -0.07 0.00 -0.13 0.01 0.00 0.01 0.00 -0.02 0.03 76 8 -0.03 0.11 0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 77 1 0.12 -0.24 0.23 -0.01 0.02 -0.02 -0.02 0.04 -0.02 78 8 0.09 -0.11 0.04 -0.01 0.02 -0.01 -0.01 0.00 0.00 79 1 0.20 -0.13 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.00 80 8 -0.12 -0.08 0.05 0.01 0.00 -0.01 0.02 0.00 -0.01 81 1 -0.10 0.19 -0.11 0.02 0.05 -0.04 0.00 0.00 -0.03 82 6 0.00 -0.03 0.04 0.00 0.00 -0.01 0.00 0.02 -0.06 83 8 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.02 0.02 0.02 84 8 0.05 -0.03 -0.03 -0.01 0.00 0.00 -0.02 0.03 0.04 85 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 86 1 0.06 -0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 87 1 0.00 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 88 1 0.03 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 89 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 90 1 0.01 -0.03 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 91 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 92 1 0.01 0.02 0.00 0.01 0.05 -0.01 0.00 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 563.3255 581.0819 586.8465 Red. masses -- 5.9692 6.2229 1.2229 Frc consts -- 1.1161 1.2380 0.2481 IR Inten -- 3.5335 2.9087 23.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.02 -0.06 0.01 0.02 0.01 0.02 2 6 0.01 0.00 0.01 0.04 -0.01 0.06 -0.01 0.00 0.00 3 6 0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 0.01 0.01 -0.04 -0.06 0.04 -0.01 0.01 -0.01 -0.03 5 6 -0.01 -0.04 0.01 -0.05 -0.04 -0.01 0.00 0.01 0.00 6 1 0.03 -0.01 -0.05 0.05 -0.02 -0.04 -0.01 0.01 -0.03 7 1 0.02 0.04 -0.07 -0.07 0.03 -0.02 0.01 -0.01 -0.03 8 1 -0.06 -0.11 0.01 -0.06 -0.15 -0.01 -0.03 0.02 0.00 9 1 0.01 0.00 0.00 0.05 -0.02 0.08 -0.01 0.00 0.01 10 8 0.00 -0.03 0.03 0.02 0.00 0.02 -0.01 0.00 0.02 11 8 -0.06 0.00 0.00 -0.08 -0.03 0.04 -0.01 0.00 0.00 12 8 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 13 1 0.02 0.04 0.03 -0.04 -0.01 0.01 -0.01 0.02 0.00 14 8 0.02 0.03 0.00 0.03 0.04 -0.01 -0.01 -0.01 0.01 15 1 0.02 0.00 0.03 0.04 -0.06 0.05 -0.01 0.00 -0.01 16 6 -0.01 0.02 -0.01 -0.01 -0.02 -0.04 0.04 0.00 0.00 17 8 -0.03 -0.01 -0.03 -0.04 0.01 -0.06 -0.02 -0.01 0.01 18 8 0.02 0.00 0.00 0.05 0.00 0.06 0.01 0.03 -0.04 19 6 0.00 0.00 0.00 0.02 0.05 -0.03 -0.01 -0.03 0.03 20 1 0.02 0.01 0.01 0.04 0.05 -0.02 -0.01 -0.03 0.02 21 1 0.00 -0.03 0.03 0.01 0.00 0.01 -0.01 -0.04 0.03 22 1 0.03 0.03 -0.01 0.04 0.08 -0.04 0.00 -0.01 0.02 23 6 0.08 0.04 0.03 0.20 -0.04 -0.08 0.01 0.00 0.00 24 6 -0.17 -0.04 0.03 -0.06 -0.12 0.01 -0.01 -0.01 0.00 25 6 -0.07 -0.09 0.03 -0.08 -0.08 0.03 -0.01 -0.01 0.00 26 6 0.04 0.01 0.04 -0.04 0.06 0.03 0.00 0.00 0.00 27 6 0.11 0.04 0.07 0.10 0.11 0.05 0.01 0.01 0.01 28 1 0.05 -0.01 0.04 0.16 -0.24 -0.01 0.00 -0.01 0.01 29 1 -0.07 -0.14 0.00 -0.15 -0.13 -0.01 -0.02 -0.01 0.00 30 1 0.05 0.07 0.03 -0.04 0.10 0.02 0.00 0.01 0.00 31 1 0.16 0.03 0.02 0.16 0.19 0.02 0.01 0.01 0.00 32 1 -0.20 -0.03 0.02 0.00 -0.13 0.02 0.00 -0.01 0.00 33 8 0.06 -0.02 0.00 0.05 -0.09 0.02 0.01 -0.01 0.00 34 8 -0.17 0.02 -0.03 -0.05 0.18 -0.14 -0.01 0.02 -0.01 35 8 0.01 0.02 0.00 0.03 0.04 0.02 0.00 0.01 0.00 36 1 0.02 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.01 37 8 0.05 0.00 0.00 0.01 -0.05 0.01 0.00 0.00 0.00 38 1 0.10 0.00 0.00 0.16 -0.03 0.00 0.01 0.00 0.00 39 6 0.01 0.01 -0.05 0.14 -0.01 -0.19 0.00 0.00 -0.01 40 8 -0.02 -0.02 -0.01 -0.10 0.00 0.02 0.00 0.00 0.00 41 8 -0.03 0.03 0.00 -0.07 0.08 0.06 0.00 0.01 0.00 42 6 0.22 -0.06 -0.14 -0.12 0.06 0.09 -0.01 0.01 0.01 43 6 -0.01 0.03 -0.03 0.02 -0.02 0.02 0.00 0.00 0.00 44 6 0.07 0.06 0.06 0.02 -0.02 0.01 0.00 0.00 0.00 45 6 -0.02 0.05 0.15 -0.01 -0.02 0.03 0.00 0.00 0.00 46 6 -0.05 0.03 0.02 0.00 0.03 -0.06 0.00 0.00 -0.01 47 1 0.30 -0.29 0.07 -0.15 0.20 -0.02 -0.01 0.02 0.00 48 1 0.15 0.13 0.11 0.05 -0.02 0.00 0.00 0.00 0.00 49 1 0.00 0.12 0.13 0.00 -0.02 0.04 0.00 0.00 0.01 50 1 0.04 -0.08 -0.01 0.10 0.05 -0.14 0.01 0.00 -0.01 51 1 -0.03 0.00 -0.06 0.00 -0.04 0.01 0.00 0.00 0.00 52 8 -0.11 -0.02 -0.04 0.08 0.03 0.05 0.01 0.00 0.00 53 8 0.00 -0.08 0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 54 8 0.06 -0.01 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 55 1 0.07 0.10 -0.11 0.03 -0.04 0.01 0.00 0.00 0.00 56 8 -0.03 -0.03 -0.05 0.00 -0.06 0.00 0.00 0.00 0.00 57 1 0.05 0.02 -0.02 0.05 -0.03 0.03 0.00 0.00 0.00 58 6 0.24 0.04 -0.12 -0.15 -0.03 0.07 -0.01 0.00 0.00 59 8 -0.10 0.08 -0.01 0.06 -0.07 0.01 0.01 0.00 0.00 60 8 0.01 0.06 0.11 -0.01 -0.04 -0.07 0.00 -0.01 -0.01 61 6 -0.10 -0.08 -0.02 0.06 0.04 0.01 0.01 0.00 0.00 62 1 -0.06 -0.14 -0.02 0.03 0.08 0.01 0.00 0.01 0.00 63 1 0.09 -0.08 -0.01 -0.07 0.04 0.01 0.00 0.00 0.00 64 1 -0.20 -0.17 -0.03 0.13 0.11 0.02 0.01 0.01 0.00 65 6 0.00 -0.02 -0.04 -0.01 -0.03 -0.05 0.00 0.00 0.00 66 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 67 6 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 68 6 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 69 6 0.00 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 70 1 0.01 -0.07 -0.03 0.02 -0.09 -0.04 -0.01 0.00 0.00 71 1 -0.04 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.03 0.04 72 1 0.03 -0.04 0.01 0.02 0.02 -0.01 -0.01 -0.06 0.04 73 1 0.00 0.00 0.02 -0.02 0.00 -0.02 0.00 0.00 -0.01 74 1 -0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.02 75 8 0.01 0.01 0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 76 8 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 77 1 -0.01 0.03 -0.05 0.00 0.02 -0.02 -0.02 0.00 0.00 78 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 79 1 -0.03 0.01 0.00 0.03 0.02 -0.02 -0.11 -0.05 0.05 80 8 0.02 0.02 0.00 0.01 0.01 0.00 0.02 -0.03 0.00 81 1 0.02 -0.02 0.02 0.03 -0.21 0.18 -0.10 0.72 -0.64 82 6 0.00 0.01 -0.04 0.00 0.01 -0.05 0.00 0.00 0.00 83 8 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 84 8 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.02 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 89 6 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 90 1 0.01 -0.04 0.00 0.05 -0.04 -0.02 0.00 0.00 0.00 91 1 0.00 -0.04 0.00 0.04 -0.04 -0.01 0.00 0.00 0.00 92 1 0.00 -0.02 -0.01 0.02 0.11 -0.03 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 91 92 93 A A A Frequencies -- 595.8771 603.4177 605.6239 Red. masses -- 6.6703 5.0592 6.4929 Frc consts -- 1.3954 1.0853 1.4031 IR Inten -- 2.2701 28.9219 2.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.05 -0.01 0.05 -0.01 0.00 0.18 -0.03 2 6 -0.12 -0.06 -0.06 -0.01 -0.02 0.01 -0.05 -0.07 0.05 3 6 -0.06 -0.01 -0.05 -0.01 0.00 0.00 -0.06 -0.01 -0.01 4 6 0.15 -0.03 -0.06 0.00 0.01 -0.01 0.01 0.03 -0.04 5 6 0.12 -0.08 -0.09 0.01 -0.03 -0.02 0.03 -0.11 -0.10 6 1 -0.16 0.05 0.05 -0.02 0.00 0.01 -0.08 0.02 -0.01 7 1 0.27 0.06 0.02 0.02 0.02 0.01 0.09 0.07 0.03 8 1 0.10 -0.09 -0.09 0.01 -0.07 -0.02 0.01 -0.28 -0.10 9 1 -0.16 -0.06 -0.06 -0.01 -0.02 0.01 -0.06 -0.07 0.07 10 8 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 0.02 -0.04 -0.03 11 8 0.07 -0.01 0.01 0.00 0.00 0.02 -0.04 -0.02 0.07 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 13 1 -0.02 0.05 0.02 -0.02 0.00 0.00 -0.09 0.00 0.00 14 8 0.00 0.03 0.01 0.01 0.02 0.00 0.04 0.07 0.00 15 1 0.00 0.14 -0.05 0.01 0.00 0.01 0.05 0.00 0.02 16 6 -0.05 0.15 0.16 -0.02 0.02 0.02 -0.04 0.09 0.08 17 8 0.12 -0.03 0.15 0.02 0.00 0.01 0.05 -0.02 0.06 18 8 -0.12 -0.04 -0.16 -0.01 -0.02 0.00 -0.04 -0.03 -0.07 19 6 -0.05 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.05 0.04 20 1 -0.08 -0.15 0.06 0.00 0.00 0.00 -0.03 -0.06 0.03 21 1 -0.03 0.00 -0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.01 22 1 -0.10 -0.22 0.09 -0.01 -0.02 0.00 -0.04 -0.09 0.04 23 6 0.00 0.04 0.12 0.02 -0.02 -0.04 0.07 -0.09 -0.22 24 6 -0.03 -0.07 0.03 0.00 0.01 -0.01 0.03 0.07 -0.05 25 6 -0.07 -0.03 0.00 0.01 0.00 0.00 0.08 0.02 -0.02 26 6 -0.01 0.01 -0.04 0.00 0.01 0.02 -0.01 0.05 0.10 27 6 0.05 0.01 0.04 -0.01 0.01 0.01 -0.06 0.05 0.04 28 1 -0.04 0.11 0.08 0.01 -0.07 -0.02 0.06 -0.37 -0.11 29 1 -0.16 -0.05 -0.03 0.03 0.00 0.00 0.20 0.04 0.02 30 1 -0.03 0.04 -0.04 0.00 0.02 0.02 -0.01 0.09 0.09 31 1 0.09 0.08 0.01 -0.02 0.00 0.02 -0.13 -0.01 0.09 32 1 -0.01 -0.09 0.04 -0.01 0.01 -0.01 -0.01 0.08 -0.06 33 8 0.09 -0.06 0.00 -0.02 0.01 0.00 -0.13 0.07 0.02 34 8 -0.03 0.10 -0.07 0.00 -0.01 0.01 0.02 -0.10 0.07 35 8 0.00 0.04 0.02 0.01 -0.01 0.00 0.04 -0.06 -0.02 36 1 -0.03 0.02 0.05 0.02 0.01 -0.01 0.06 -0.03 -0.02 37 8 0.03 0.00 0.02 -0.01 0.00 0.00 -0.05 -0.02 -0.02 38 1 0.04 0.00 0.01 0.01 0.00 -0.01 0.04 -0.01 -0.03 39 6 -0.10 0.01 0.05 0.05 -0.01 -0.04 0.25 -0.03 -0.20 40 8 0.00 -0.02 -0.05 -0.01 0.01 0.02 -0.06 0.04 0.09 41 8 0.01 0.04 -0.05 -0.01 0.00 0.02 -0.05 -0.02 0.11 42 6 -0.04 0.03 0.02 0.01 -0.01 0.00 0.03 -0.03 -0.01 43 6 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.03 0.00 -0.01 44 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 45 6 -0.01 0.00 0.03 0.01 0.00 0.01 0.02 0.00 -0.03 46 6 0.00 0.02 -0.04 0.00 -0.01 0.01 0.01 -0.02 0.05 47 1 -0.04 0.09 -0.01 0.01 -0.02 0.00 0.03 -0.08 0.02 48 1 0.04 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 49 1 0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.04 50 1 0.04 0.03 -0.08 0.00 -0.02 0.02 -0.03 -0.03 0.08 51 1 0.01 -0.02 0.00 0.01 0.01 0.00 -0.03 0.01 -0.01 52 8 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 53 8 0.00 0.01 0.01 0.02 -0.03 -0.02 -0.02 0.00 -0.01 54 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 55 1 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 0.01 56 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.04 0.00 57 1 0.04 -0.01 0.02 -0.01 0.01 0.00 -0.05 0.01 -0.01 58 6 -0.06 0.00 0.02 0.01 0.00 0.00 0.05 0.00 0.00 59 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 60 8 -0.01 -0.03 -0.03 0.00 0.01 0.01 0.02 0.03 0.03 61 6 0.03 0.02 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 62 1 0.02 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.00 63 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 64 1 0.06 0.04 0.01 -0.01 -0.01 0.00 -0.05 -0.04 -0.01 65 6 0.00 -0.02 -0.03 0.04 -0.06 -0.02 -0.02 0.05 0.06 66 6 -0.01 -0.01 0.00 0.27 -0.04 0.03 -0.07 0.03 -0.01 67 6 0.00 0.00 -0.02 0.06 0.11 0.13 -0.01 -0.03 -0.02 68 6 0.01 0.01 -0.01 -0.07 0.01 0.06 0.02 -0.01 -0.01 69 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 0.00 70 1 0.04 -0.07 -0.03 0.01 0.06 -0.04 -0.09 0.10 0.05 71 1 0.00 0.00 -0.02 0.04 0.08 0.14 -0.01 -0.02 -0.02 72 1 0.01 0.03 -0.01 -0.12 -0.13 0.09 0.03 0.00 -0.02 73 1 -0.01 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.01 0.00 74 1 0.00 -0.01 0.00 0.44 -0.08 0.06 -0.12 0.05 -0.02 75 8 -0.01 0.00 0.02 0.19 -0.18 -0.15 -0.04 0.06 0.02 76 8 0.01 0.00 0.00 -0.14 0.08 -0.02 0.03 -0.02 0.00 77 1 0.01 0.01 -0.02 -0.22 -0.01 0.43 0.05 -0.01 -0.09 78 8 0.00 -0.01 0.00 -0.14 0.03 -0.01 0.04 0.00 0.00 79 1 0.03 -0.01 0.00 -0.22 0.25 -0.09 0.05 -0.05 0.02 80 8 0.00 0.01 0.00 -0.10 -0.05 0.01 0.02 0.01 0.00 81 1 0.04 -0.25 0.22 -0.12 -0.13 0.05 0.02 0.11 -0.08 82 6 0.00 0.01 -0.05 0.03 0.03 0.04 0.00 -0.02 0.08 83 8 0.01 0.01 0.02 0.03 0.06 -0.02 -0.02 -0.03 -0.02 84 8 -0.01 0.01 0.02 -0.07 0.05 0.00 0.04 -0.02 -0.04 85 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 86 1 -0.02 0.01 0.00 -0.04 0.00 0.01 0.06 -0.02 0.00 87 1 0.00 -0.01 -0.01 0.03 -0.05 0.00 -0.02 0.03 0.02 88 1 0.00 -0.01 -0.01 -0.06 0.02 0.02 0.02 0.01 0.01 89 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.07 0.00 90 1 -0.01 -0.05 0.02 0.01 0.01 -0.01 0.05 0.07 -0.04 91 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.04 -0.02 -0.02 92 1 -0.01 -0.06 0.01 0.00 0.03 -0.01 0.02 0.17 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 614.1498 636.8027 655.8457 Red. masses -- 5.3038 4.1873 8.5613 Frc consts -- 1.1786 1.0005 2.1697 IR Inten -- 22.2509 38.1654 37.3018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.12 0.10 -0.09 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.02 -0.02 0.12 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.11 0.09 0.12 0.00 0.00 0.01 5 6 0.00 0.01 0.01 -0.06 -0.13 -0.04 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.02 -0.07 0.16 0.00 0.00 0.01 7 1 0.00 -0.01 -0.01 -0.09 0.06 0.19 0.00 0.00 0.01 8 1 0.00 0.04 0.01 0.11 -0.41 -0.04 0.00 -0.01 0.00 9 1 0.00 0.01 -0.01 0.04 -0.01 -0.07 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.09 -0.03 -0.09 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.03 0.04 -0.01 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.04 -0.14 -0.01 0.01 0.00 0.00 14 8 -0.01 -0.01 0.00 0.07 0.09 -0.04 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 0.08 -0.08 0.06 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.15 0.00 0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.07 0.01 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.13 0.14 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.05 0.12 -0.09 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 0.10 -0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.04 0.15 -0.12 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.04 -0.08 0.00 0.00 0.00 23 6 0.01 0.04 0.04 -0.01 0.02 0.02 0.01 0.02 0.03 24 6 -0.07 -0.03 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 25 6 -0.05 -0.04 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 26 6 0.02 0.00 0.00 0.01 -0.03 -0.03 -0.02 0.01 -0.01 27 6 0.05 0.00 0.02 0.02 -0.02 -0.04 0.01 0.01 -0.01 28 1 0.01 0.08 0.02 0.02 0.10 0.00 0.02 0.08 0.01 29 1 -0.06 -0.05 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.00 30 1 0.02 0.01 0.00 0.02 -0.06 -0.02 -0.01 0.00 -0.01 31 1 0.08 0.01 0.00 0.02 -0.02 -0.04 0.03 0.04 -0.02 32 1 -0.08 -0.02 0.00 0.01 0.00 0.01 0.07 -0.04 0.00 33 8 0.03 -0.01 0.00 0.02 0.00 0.00 0.02 -0.03 0.00 34 8 -0.06 0.03 -0.02 0.00 0.01 -0.01 0.03 0.11 -0.05 35 8 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.02 0.01 36 1 0.04 0.10 -0.02 0.00 0.01 -0.02 -0.02 -0.01 0.02 37 8 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 38 1 0.03 0.00 0.00 -0.03 0.00 0.01 0.02 -0.01 0.01 39 6 -0.04 0.01 0.03 -0.05 0.01 0.05 -0.04 0.01 0.03 40 8 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 41 8 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 42 6 0.02 0.05 0.02 0.00 0.01 0.00 -0.11 -0.20 0.15 43 6 -0.10 -0.06 -0.03 0.01 0.00 0.00 -0.07 0.12 -0.02 44 6 0.02 -0.06 0.01 0.00 0.00 0.00 -0.03 0.15 -0.02 45 6 0.05 -0.01 0.03 0.00 0.00 0.01 0.06 -0.02 -0.05 46 6 0.06 0.04 0.03 0.00 0.01 0.00 -0.05 -0.17 -0.03 47 1 0.03 0.08 0.02 0.00 0.01 0.00 -0.16 -0.14 0.05 48 1 0.07 -0.04 0.02 0.00 0.00 0.00 -0.08 0.23 0.06 49 1 0.02 0.00 0.01 0.00 0.01 0.01 0.11 -0.03 -0.02 50 1 0.13 0.04 -0.01 0.00 0.01 -0.01 -0.03 -0.16 -0.05 51 1 -0.14 -0.07 -0.06 0.01 0.00 0.00 -0.08 0.09 -0.04 52 8 0.03 0.03 0.01 0.00 0.00 0.00 0.05 0.00 -0.01 53 8 -0.10 -0.01 -0.08 0.01 -0.01 -0.01 -0.03 -0.02 0.01 54 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.02 55 1 0.03 -0.09 0.01 0.00 0.00 0.00 0.03 0.03 -0.08 56 8 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.09 -0.02 57 1 0.00 -0.01 0.03 0.01 0.00 0.00 -0.17 -0.02 -0.07 58 6 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.04 -0.13 0.33 59 8 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.09 -0.25 60 8 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.21 0.27 0.14 61 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.21 -0.09 -0.03 62 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 0.03 63 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.27 -0.12 0.03 64 1 0.04 0.03 0.00 0.01 0.00 0.00 -0.21 -0.08 -0.01 65 6 -0.04 0.12 0.19 -0.02 0.01 0.00 0.00 0.00 0.00 66 6 0.01 0.07 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 67 6 0.01 0.01 0.04 0.01 -0.01 0.01 0.00 0.01 0.00 68 6 0.03 -0.07 -0.01 0.00 0.01 0.02 0.02 -0.05 -0.02 69 6 0.03 -0.03 -0.09 -0.02 0.01 -0.01 0.02 -0.06 -0.01 70 1 -0.39 0.42 0.14 -0.03 0.01 0.00 -0.04 0.02 0.00 71 1 0.00 0.00 0.04 0.00 -0.03 0.02 -0.01 0.05 -0.01 72 1 0.06 -0.18 0.00 0.00 -0.02 0.02 0.04 -0.08 -0.02 73 1 0.10 -0.06 -0.10 -0.02 0.01 -0.01 0.06 -0.06 0.00 74 1 -0.03 0.11 0.00 -0.02 0.01 -0.01 0.01 0.02 0.00 75 8 0.03 0.05 -0.08 0.00 0.01 0.01 0.01 0.02 0.00 76 8 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 77 1 -0.03 -0.03 0.08 -0.01 0.00 -0.01 -0.01 0.01 0.00 78 8 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.02 0.03 0.00 79 1 -0.01 0.10 -0.04 -0.02 -0.03 0.02 -0.03 0.03 0.00 80 8 0.00 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 81 1 0.06 -0.05 0.12 -0.08 0.42 -0.40 0.03 0.05 0.01 82 6 0.03 -0.04 0.37 0.00 0.00 0.00 0.01 0.00 0.03 83 8 -0.05 -0.07 -0.12 0.00 -0.01 0.00 -0.01 0.00 -0.01 84 8 0.07 -0.04 -0.14 0.01 0.00 0.00 0.00 0.00 -0.01 85 6 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.19 -0.07 0.01 0.01 0.00 0.00 0.01 0.00 0.00 87 1 -0.03 0.07 0.07 0.00 0.00 0.00 -0.01 0.01 0.01 88 1 0.01 0.04 0.05 0.01 0.00 0.00 -0.01 0.01 0.01 89 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 90 1 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 91 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 92 1 0.00 -0.04 0.00 0.00 -0.04 0.01 0.00 -0.03 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 677.7998 688.5193 693.3068 Red. masses -- 4.9296 5.3108 4.3629 Frc consts -- 1.3343 1.4834 1.2356 IR Inten -- 45.9328 40.0144 20.9282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.05 0.03 -0.05 -0.01 0.01 -0.01 2 6 0.00 0.00 -0.01 -0.01 -0.06 -0.06 0.00 -0.04 -0.01 3 6 0.01 0.00 -0.01 0.16 0.04 -0.07 0.03 0.01 -0.01 4 6 0.03 -0.01 -0.01 0.25 -0.09 -0.07 0.05 -0.02 -0.01 5 6 0.01 0.02 0.01 0.07 0.08 0.07 0.02 0.02 0.01 6 1 0.01 0.01 0.00 0.11 0.03 0.02 0.02 0.02 0.01 7 1 0.03 -0.01 -0.02 0.23 -0.03 -0.18 0.05 -0.01 -0.03 8 1 0.00 0.08 0.01 0.07 0.37 0.06 0.02 0.08 0.01 9 1 -0.01 0.00 0.01 -0.08 -0.06 0.00 -0.01 -0.04 0.03 10 8 -0.01 0.01 0.00 -0.11 0.02 -0.05 -0.03 0.01 -0.01 11 8 0.00 -0.01 0.00 0.03 -0.07 0.02 0.00 -0.05 0.01 12 8 0.00 0.01 0.00 -0.05 0.09 -0.02 -0.02 0.03 0.00 13 1 0.00 0.02 0.00 0.02 0.17 0.02 0.00 0.04 0.00 14 8 -0.01 -0.01 0.00 -0.05 -0.07 0.03 -0.01 -0.02 0.01 15 1 -0.01 0.03 -0.01 -0.08 0.24 -0.07 -0.02 0.05 -0.01 16 6 -0.01 0.00 0.00 -0.15 -0.09 0.04 -0.03 -0.02 0.01 17 8 0.00 0.00 0.00 0.04 0.01 -0.04 0.01 0.00 -0.01 18 8 -0.01 0.00 0.01 -0.08 -0.14 0.17 -0.02 -0.03 0.04 19 6 0.00 0.00 0.00 0.06 0.15 -0.11 0.01 0.03 -0.02 20 1 0.00 0.00 0.00 0.04 0.12 -0.11 0.01 0.03 -0.03 21 1 0.00 0.01 -0.01 0.05 0.16 -0.12 0.01 0.04 -0.03 22 1 0.00 0.00 0.00 0.00 0.07 -0.09 0.00 0.02 -0.02 23 6 0.00 0.00 0.00 -0.03 -0.05 0.03 0.03 0.14 -0.04 24 6 0.00 -0.01 -0.01 0.03 0.00 -0.01 -0.11 -0.04 -0.04 25 6 0.00 0.00 0.00 0.03 0.03 -0.03 -0.06 -0.09 0.03 26 6 0.00 0.01 0.01 -0.02 0.07 0.05 -0.01 0.05 0.07 27 6 0.00 0.01 0.01 -0.05 0.03 0.08 0.08 0.09 0.01 28 1 -0.01 0.00 0.00 -0.10 -0.17 0.06 0.02 0.21 -0.07 29 1 0.00 0.00 0.00 0.03 0.04 -0.03 -0.02 -0.12 0.03 30 1 0.00 0.02 0.01 -0.05 0.14 0.03 0.01 0.08 0.07 31 1 0.00 0.01 0.01 -0.04 0.03 0.07 0.07 0.06 0.01 32 1 0.00 -0.01 -0.01 0.03 -0.03 0.00 -0.17 0.00 -0.06 33 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.03 -0.02 34 8 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.03 0.08 35 8 0.00 0.00 0.00 0.03 -0.02 0.00 0.01 0.00 0.01 36 1 0.02 0.03 0.00 -0.08 -0.14 0.09 0.25 0.38 -0.11 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.01 38 1 0.01 0.00 0.00 0.06 0.01 -0.03 0.13 -0.02 -0.03 39 6 0.00 0.00 0.00 0.05 -0.02 -0.05 0.00 0.07 0.00 40 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 -0.01 0.04 41 8 0.00 0.00 0.00 0.00 0.02 0.03 -0.03 -0.06 -0.04 42 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 43 6 0.07 0.00 -0.06 0.00 0.00 0.01 -0.03 0.01 -0.03 44 6 -0.02 -0.01 0.01 0.01 0.02 0.01 -0.04 -0.08 -0.04 45 6 0.01 0.00 0.01 -0.04 0.03 0.04 0.13 -0.11 -0.13 46 6 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.09 -0.07 0.03 47 1 -0.01 0.01 0.01 -0.01 -0.03 0.01 0.04 0.05 -0.01 48 1 -0.03 0.01 0.03 0.02 0.02 0.00 -0.06 -0.07 -0.03 49 1 0.02 0.01 0.02 -0.04 0.05 0.04 0.10 -0.15 -0.14 50 1 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.05 -0.05 0.06 51 1 0.11 0.03 -0.01 0.00 -0.02 0.00 -0.03 0.06 -0.01 52 8 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.02 53 8 0.10 -0.09 -0.06 -0.02 0.01 0.01 0.03 0.00 -0.03 54 8 -0.04 0.01 0.03 0.02 0.00 -0.01 -0.06 0.00 0.02 55 1 -0.05 0.05 0.02 0.02 0.01 -0.02 -0.07 -0.05 0.06 56 8 0.01 0.01 0.00 -0.01 -0.02 0.00 0.03 0.07 0.00 57 1 0.00 0.01 -0.01 0.05 0.02 -0.03 -0.18 -0.08 0.08 58 6 0.00 -0.01 0.03 0.01 0.00 -0.01 -0.02 0.00 0.02 59 8 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 60 8 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 61 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 63 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.00 64 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 -0.21 0.03 -0.02 -0.01 0.00 0.00 0.10 -0.01 0.02 66 6 0.05 0.02 -0.04 0.01 0.03 -0.02 -0.06 -0.12 0.06 67 6 0.06 -0.03 0.11 0.01 0.02 0.00 -0.05 -0.06 -0.02 68 6 -0.08 0.19 0.16 0.02 -0.04 -0.01 -0.02 0.08 -0.02 69 6 -0.20 0.20 -0.08 0.00 -0.05 0.00 0.05 0.11 0.02 70 1 -0.32 0.03 -0.02 -0.02 -0.01 0.00 0.17 0.01 0.02 71 1 0.05 -0.23 0.15 0.00 0.03 0.00 -0.01 -0.04 -0.03 72 1 -0.08 0.07 0.18 0.02 -0.06 0.00 -0.03 0.17 -0.03 73 1 -0.39 0.25 -0.08 0.04 -0.06 0.00 -0.01 0.14 0.03 74 1 -0.01 0.02 -0.06 0.03 0.04 -0.01 -0.11 -0.13 0.02 75 8 -0.03 0.01 0.02 0.00 0.02 0.01 0.00 -0.05 -0.03 76 8 -0.01 -0.05 -0.05 0.00 -0.02 -0.01 0.00 0.06 0.05 77 1 -0.08 0.01 0.05 -0.02 0.02 0.01 0.10 -0.06 -0.07 78 8 0.08 -0.14 0.01 -0.01 0.02 0.00 0.02 -0.02 0.00 79 1 0.01 -0.08 -0.01 -0.02 0.02 0.00 0.04 -0.08 0.03 80 8 0.09 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 81 1 -0.15 -0.31 -0.07 -0.01 0.20 -0.15 -0.03 0.08 -0.09 82 6 -0.06 0.04 0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 83 8 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 84 8 0.07 0.03 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 85 6 0.09 -0.05 -0.02 0.00 0.00 0.00 -0.03 0.02 0.01 86 1 0.15 -0.04 -0.03 0.01 0.00 0.00 -0.06 0.01 0.02 87 1 0.03 0.04 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 88 1 0.15 -0.04 -0.02 0.01 0.00 0.00 -0.06 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 90 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.04 0.03 -0.04 91 1 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.12 -0.01 92 1 0.00 0.00 0.00 0.01 0.06 0.00 -0.01 -0.12 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 706.4834 717.5531 752.9293 Red. masses -- 5.5153 3.4330 1.3303 Frc consts -- 1.6219 1.0414 0.4443 IR Inten -- 28.9754 1.8713 212.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 2 6 0.02 -0.05 0.01 -0.03 0.07 0.01 0.01 -0.03 -0.01 3 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 4 6 -0.02 0.01 0.01 0.03 -0.01 -0.03 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 6 1 -0.01 0.02 0.00 0.01 -0.03 -0.01 0.01 0.01 0.00 7 1 -0.02 -0.01 0.02 0.05 0.01 -0.03 -0.02 0.00 0.00 8 1 0.01 -0.03 0.00 -0.02 0.05 -0.01 0.01 -0.04 0.01 9 1 0.02 -0.05 0.05 -0.03 0.07 -0.04 0.02 -0.03 -0.01 10 8 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 11 8 0.01 -0.05 0.00 -0.03 0.06 0.01 0.01 -0.01 0.00 12 8 -0.01 0.02 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 13 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.01 0.00 0.04 -0.01 0.00 -0.01 0.01 16 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.01 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.01 0.00 19 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.01 20 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 21 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 23 6 0.03 0.17 -0.06 -0.02 -0.13 0.05 -0.01 0.01 0.00 24 6 -0.02 -0.04 -0.02 -0.09 0.05 0.00 0.02 0.00 0.02 25 6 -0.01 -0.06 0.04 -0.06 0.00 -0.03 0.03 0.01 0.00 26 6 -0.03 0.07 0.07 0.05 -0.10 -0.08 -0.02 0.02 0.01 27 6 0.04 0.11 -0.06 0.03 -0.11 0.10 -0.04 0.02 -0.03 28 1 0.05 0.29 -0.10 -0.06 -0.26 0.09 0.00 0.01 0.01 29 1 0.02 -0.10 0.02 -0.09 0.04 0.00 0.04 0.02 0.02 30 1 -0.01 0.04 0.08 0.03 -0.04 -0.10 -0.01 0.01 0.02 31 1 0.02 0.11 -0.05 0.04 -0.14 0.08 -0.03 0.05 -0.03 32 1 -0.04 0.00 -0.03 -0.13 0.02 -0.01 0.04 -0.01 0.02 33 8 -0.05 0.01 -0.01 0.03 0.02 0.00 0.01 -0.01 0.01 34 8 0.02 -0.01 0.04 -0.05 0.04 0.04 0.02 -0.01 -0.01 35 8 0.03 -0.01 -0.01 -0.06 0.01 0.02 -0.02 -0.05 0.01 36 1 0.08 0.08 -0.03 0.32 0.56 -0.20 0.53 0.71 -0.35 37 8 -0.05 -0.06 0.01 0.08 0.06 -0.01 -0.01 -0.01 0.00 38 1 0.15 -0.03 -0.04 -0.15 0.03 0.04 0.02 0.00 -0.03 39 6 -0.02 0.09 0.02 0.04 -0.07 -0.03 0.00 0.00 0.00 40 8 0.06 -0.01 0.04 -0.05 0.01 -0.03 0.00 0.00 0.00 41 8 -0.04 -0.07 -0.05 0.03 0.05 0.05 0.00 0.00 0.00 42 6 0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 43 6 0.05 0.02 0.01 0.01 0.02 -0.02 0.00 0.00 0.00 44 6 -0.02 -0.01 -0.01 -0.02 -0.05 -0.03 0.01 0.03 0.01 45 6 0.02 -0.03 -0.06 0.09 -0.09 -0.09 -0.04 0.02 0.04 46 6 0.02 -0.03 0.00 0.05 -0.05 0.01 -0.03 0.05 -0.01 47 1 0.03 0.01 0.00 0.03 0.03 0.00 -0.03 0.00 -0.03 48 1 -0.05 -0.03 -0.02 -0.04 -0.05 -0.01 0.01 0.04 0.01 49 1 0.03 -0.06 -0.05 0.07 -0.12 -0.10 -0.03 0.02 0.04 50 1 -0.03 -0.01 0.03 0.04 -0.01 0.01 -0.03 0.12 -0.04 51 1 0.07 0.04 0.03 0.02 0.05 0.00 0.00 -0.01 0.00 52 8 -0.01 0.00 0.01 -0.02 0.02 -0.01 0.00 -0.02 -0.01 53 8 0.04 0.05 0.04 0.03 0.02 0.00 -0.01 -0.01 0.00 54 8 -0.03 0.00 0.01 -0.05 0.00 0.02 0.02 0.00 -0.01 55 1 -0.04 0.01 0.02 -0.05 -0.03 0.04 0.02 0.01 -0.01 56 8 0.01 0.02 0.01 0.03 0.04 0.00 0.00 -0.06 0.00 57 1 -0.05 -0.03 0.03 -0.12 -0.08 0.10 0.08 -0.01 0.10 58 6 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 59 8 -0.01 0.02 0.02 0.00 0.02 0.00 0.01 -0.02 -0.01 60 8 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 61 6 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 62 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 63 1 0.04 0.01 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 -0.11 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 66 6 0.11 0.22 -0.10 0.04 0.07 -0.03 0.00 -0.01 0.00 67 6 0.10 0.11 0.01 0.04 0.04 -0.01 0.00 0.00 0.00 68 6 0.02 -0.13 0.05 0.00 -0.03 0.02 0.00 0.00 0.00 69 6 -0.05 -0.20 0.08 0.00 -0.06 0.06 0.00 0.00 -0.01 70 1 -0.02 -0.06 0.01 0.07 -0.03 0.02 -0.02 0.00 -0.01 71 1 0.04 0.09 0.02 0.02 0.03 0.00 0.00 0.00 0.00 72 1 -0.03 -0.18 0.06 -0.04 -0.02 0.02 0.01 0.00 -0.01 73 1 0.07 -0.28 -0.01 0.03 -0.09 0.01 -0.01 0.01 0.00 74 1 0.26 0.24 -0.03 0.09 0.08 -0.01 -0.01 -0.01 0.00 75 8 -0.04 0.08 0.07 -0.03 0.02 0.02 0.01 0.00 0.00 76 8 0.01 -0.11 -0.10 0.00 -0.04 -0.03 0.00 0.00 0.00 77 1 -0.17 0.10 0.13 -0.05 0.03 0.05 0.01 0.00 -0.01 78 8 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 79 1 -0.05 0.11 -0.04 -0.01 0.02 -0.01 0.00 0.00 0.00 80 8 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 81 1 -0.01 -0.05 0.06 -0.03 0.00 -0.01 0.01 0.00 0.00 82 6 -0.06 0.03 -0.10 -0.02 0.01 -0.06 0.00 0.00 0.01 83 8 -0.01 -0.05 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 84 8 0.05 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 85 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.05 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 87 1 -0.02 0.05 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 88 1 0.10 -0.03 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 89 6 0.01 -0.08 0.01 0.00 0.06 -0.01 0.00 0.00 0.00 90 1 -0.05 0.04 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 91 1 -0.03 -0.14 -0.02 0.02 0.10 0.01 0.00 -0.01 0.00 92 1 -0.02 -0.16 -0.02 0.01 0.13 0.01 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 762.8289 774.0795 777.6891 Red. masses -- 4.5619 5.4225 5.2842 Frc consts -- 1.5640 1.9144 1.8830 IR Inten -- 32.9337 19.4684 25.2008 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.18 0.04 0.02 -0.20 0.01 0.01 0.03 0.00 2 6 -0.08 0.07 0.06 0.02 -0.05 -0.08 -0.01 0.02 0.02 3 6 -0.14 -0.02 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 4 6 0.08 -0.02 -0.06 -0.05 0.02 0.06 0.01 0.00 -0.01 5 6 0.06 0.00 -0.09 -0.02 -0.04 0.02 0.01 0.01 -0.01 6 1 -0.16 0.01 -0.02 -0.05 0.02 0.04 -0.01 0.00 -0.01 7 1 0.19 0.03 0.07 -0.04 0.02 0.08 0.02 0.00 0.00 8 1 -0.08 0.62 -0.10 0.00 0.42 0.02 -0.01 -0.04 -0.01 9 1 -0.03 0.07 0.12 0.07 -0.05 -0.05 -0.01 0.02 0.02 10 8 0.05 0.05 0.08 0.01 0.05 -0.03 0.01 -0.01 0.01 11 8 -0.03 0.03 0.05 0.04 -0.07 -0.07 -0.01 0.01 0.01 12 8 0.04 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 -0.03 -0.06 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 14 8 0.00 0.02 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 15 1 0.00 0.09 -0.02 0.02 -0.07 0.03 0.00 0.02 -0.01 16 6 -0.17 0.21 0.14 -0.11 0.25 0.10 0.01 -0.04 -0.01 17 8 -0.03 -0.05 -0.09 0.02 -0.03 -0.03 -0.01 0.00 0.00 18 8 0.02 -0.09 0.01 0.08 -0.03 -0.05 -0.01 0.00 0.01 19 6 0.02 0.04 -0.04 -0.02 -0.05 0.03 0.00 0.01 -0.01 20 1 0.06 0.04 -0.01 0.00 -0.04 0.04 0.00 0.01 -0.01 21 1 0.01 -0.04 0.05 -0.02 -0.07 0.05 0.00 0.01 -0.01 22 1 0.09 0.12 -0.05 0.02 0.00 0.01 0.00 0.01 -0.01 23 6 0.00 0.07 -0.05 0.06 -0.10 0.03 0.01 0.01 -0.02 24 6 0.03 0.01 0.07 -0.01 -0.03 -0.15 0.00 -0.01 -0.03 25 6 -0.01 -0.05 0.04 0.05 0.13 -0.09 -0.01 0.00 -0.01 26 6 0.01 -0.07 -0.09 -0.03 0.15 0.17 0.01 -0.01 0.00 27 6 -0.01 0.00 -0.05 0.06 0.01 0.03 0.02 -0.01 0.01 28 1 0.02 0.10 -0.06 0.07 -0.03 0.01 0.03 0.03 -0.02 29 1 -0.06 -0.08 0.02 0.15 0.20 -0.02 -0.01 0.02 0.01 30 1 0.01 -0.14 -0.07 -0.04 0.22 0.15 0.01 -0.01 0.00 31 1 -0.07 0.02 0.02 0.14 0.02 -0.05 0.00 -0.03 0.02 32 1 0.08 0.06 0.07 -0.08 -0.13 -0.15 -0.01 -0.02 -0.03 33 8 0.00 0.03 -0.01 -0.04 -0.09 0.02 -0.01 0.00 0.01 34 8 0.04 -0.02 0.00 -0.03 0.02 -0.01 0.00 -0.06 0.01 35 8 -0.02 0.00 -0.01 0.02 -0.01 0.03 0.00 0.02 0.01 36 1 0.08 0.08 -0.12 0.04 0.12 0.11 -0.13 -0.16 0.08 37 8 0.01 0.00 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 38 1 -0.10 -0.02 0.04 0.21 0.03 -0.11 -0.01 0.00 0.00 39 6 0.02 0.06 -0.04 -0.09 -0.08 0.11 -0.01 0.01 0.01 40 8 0.04 0.00 0.05 -0.06 -0.01 -0.10 0.01 0.00 0.01 41 8 -0.04 -0.04 -0.03 0.08 0.05 0.03 0.00 -0.01 -0.01 42 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.16 -0.08 43 6 0.00 0.00 0.02 0.00 -0.01 -0.03 0.03 -0.07 -0.17 44 6 0.00 0.04 0.01 0.00 -0.06 -0.02 0.02 -0.15 0.00 45 6 -0.03 0.02 0.02 0.01 -0.01 0.00 -0.05 0.07 0.11 46 6 -0.01 0.03 -0.03 0.00 -0.01 0.07 0.11 0.19 0.06 47 1 0.00 0.03 -0.03 -0.03 -0.07 0.02 -0.06 0.30 -0.26 48 1 0.00 0.04 0.01 0.00 -0.06 -0.02 0.05 -0.14 0.01 49 1 0.00 0.01 0.04 -0.05 0.04 -0.04 -0.13 0.12 0.06 50 1 -0.03 0.06 -0.03 0.03 -0.05 0.06 0.16 0.17 0.03 51 1 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.03 -0.21 52 8 0.00 -0.03 0.00 -0.02 0.03 -0.02 -0.14 0.00 -0.13 53 8 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 -0.02 -0.06 54 8 0.02 0.00 -0.01 -0.02 0.01 0.01 -0.04 0.04 0.03 55 1 0.03 0.01 -0.02 -0.04 -0.02 0.05 -0.08 -0.05 0.14 56 8 -0.01 -0.03 0.00 0.01 0.02 -0.01 -0.01 -0.06 0.01 57 1 0.05 0.01 0.00 -0.01 0.00 0.02 0.20 0.09 -0.03 58 6 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.05 -0.01 0.17 59 8 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.06 -0.12 -0.08 60 8 0.00 0.00 0.00 0.00 0.00 0.01 0.10 0.04 0.05 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.01 62 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.04 0.01 63 1 -0.02 0.00 0.00 0.02 0.00 0.00 -0.23 -0.05 0.01 64 1 0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 0.05 0.01 65 6 -0.01 -0.01 -0.01 0.02 0.00 0.02 0.09 0.01 0.08 66 6 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 0.06 -0.02 67 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 0.03 -0.03 68 6 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.02 0.05 69 6 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.03 -0.02 0.10 70 1 -0.03 0.00 -0.01 0.06 0.00 0.02 0.25 0.00 0.08 71 1 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 -0.02 72 1 0.02 -0.01 -0.01 -0.02 0.03 0.01 -0.10 0.12 0.04 73 1 0.00 -0.01 0.00 0.02 -0.03 0.00 0.03 -0.06 0.03 74 1 -0.01 0.00 0.00 0.02 0.02 0.00 0.06 0.06 0.00 75 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 76 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 77 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.03 78 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 79 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.01 80 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 81 1 -0.02 0.05 -0.06 -0.04 0.05 -0.06 -0.07 -0.01 -0.03 82 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.06 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.02 85 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 0.01 86 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.02 0.01 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 88 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 89 6 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 90 1 -0.03 0.07 -0.04 0.05 -0.13 0.07 -0.01 0.02 -0.01 91 1 -0.02 -0.09 -0.01 0.03 0.15 0.02 0.00 -0.01 0.00 92 1 -0.01 -0.08 -0.02 0.02 0.11 0.04 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 788.8189 804.1464 812.7548 Red. masses -- 5.9174 6.2158 6.7593 Frc consts -- 2.1694 2.3682 2.6307 IR Inten -- 36.9321 14.0253 39.3411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.15 -0.05 0.07 0.06 0.05 0.02 0.02 0.01 2 6 0.08 -0.11 -0.10 -0.04 -0.01 0.02 -0.01 -0.01 0.00 3 6 0.16 0.02 0.03 -0.15 -0.01 -0.03 -0.04 0.00 -0.01 4 6 -0.08 0.03 0.06 0.03 -0.01 -0.02 0.01 0.00 0.00 5 6 -0.06 -0.04 0.06 0.05 0.03 -0.03 0.01 0.01 0.00 6 1 0.17 0.00 0.04 -0.19 0.05 -0.02 -0.05 0.01 0.00 7 1 -0.15 0.01 -0.05 0.09 -0.02 0.10 0.02 -0.01 0.03 8 1 0.04 0.18 0.05 -0.02 -0.11 -0.02 0.00 -0.04 0.00 9 1 0.07 -0.12 -0.17 0.04 -0.01 0.09 0.01 0.00 0.02 10 8 -0.08 0.03 -0.12 0.10 0.01 0.09 0.03 0.00 0.02 11 8 0.06 0.00 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 12 8 -0.05 0.06 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.08 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.02 -0.10 0.05 -0.01 0.05 -0.04 0.00 0.01 -0.01 16 6 -0.04 0.19 0.04 0.02 -0.09 -0.01 0.00 -0.03 0.00 17 8 0.07 0.00 0.03 -0.06 -0.01 -0.04 -0.01 0.00 -0.01 18 8 0.09 0.02 -0.05 -0.05 -0.02 0.03 -0.02 0.00 0.01 19 6 -0.03 -0.09 0.06 0.02 0.06 -0.04 0.01 0.02 -0.01 20 1 -0.04 -0.09 0.05 0.04 0.07 -0.03 0.01 0.02 -0.01 21 1 -0.02 -0.04 0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 1 -0.03 -0.10 0.05 0.04 0.09 -0.04 0.01 0.02 -0.01 23 6 -0.11 0.03 0.09 0.02 -0.03 0.00 0.02 -0.02 -0.02 24 6 -0.04 0.07 0.22 0.00 0.08 0.21 -0.04 0.04 0.07 25 6 -0.01 -0.10 0.07 0.10 0.04 0.05 0.01 0.00 0.00 26 6 0.00 -0.01 -0.06 -0.04 0.08 0.02 -0.01 0.04 0.02 27 6 -0.17 0.03 -0.01 -0.11 0.07 -0.15 -0.01 0.02 -0.03 28 1 -0.20 -0.16 0.14 0.08 0.04 0.00 0.04 0.01 -0.03 29 1 -0.06 -0.22 -0.02 0.12 -0.07 -0.02 0.01 -0.04 -0.02 30 1 0.02 -0.02 -0.05 0.01 -0.03 0.06 -0.01 0.04 0.02 31 1 -0.17 0.02 -0.02 -0.10 0.20 -0.14 0.00 0.04 -0.03 32 1 0.00 0.16 0.22 0.07 0.15 0.22 -0.05 0.07 0.06 33 8 0.10 0.08 -0.03 0.06 -0.03 -0.01 0.01 0.01 -0.01 34 8 -0.06 0.01 -0.01 -0.09 0.04 -0.08 -0.03 0.00 0.02 35 8 0.03 -0.06 -0.06 0.04 -0.11 -0.07 0.02 -0.04 -0.02 36 1 -0.09 -0.27 -0.02 0.09 -0.09 -0.13 0.00 -0.05 0.01 37 8 0.03 0.02 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 38 1 -0.05 0.01 0.03 0.10 0.01 -0.07 0.06 0.01 -0.03 39 6 0.11 0.01 -0.12 -0.03 -0.04 0.06 -0.03 -0.03 0.04 40 8 0.00 0.01 0.04 -0.04 -0.01 -0.06 -0.02 -0.01 -0.03 41 8 -0.04 -0.01 0.02 0.05 0.02 0.02 0.03 0.01 0.01 42 6 0.00 0.04 -0.01 -0.12 0.02 0.04 -0.02 0.05 -0.04 43 6 0.00 -0.01 -0.03 -0.02 -0.05 -0.01 0.16 0.00 -0.07 44 6 0.03 -0.07 0.03 0.07 -0.17 0.05 0.04 -0.11 0.03 45 6 0.06 -0.04 -0.02 0.09 -0.06 -0.02 0.02 -0.04 -0.04 46 6 0.01 0.01 -0.07 -0.09 -0.03 -0.04 0.00 0.03 -0.04 47 1 0.02 0.10 -0.02 -0.11 -0.14 0.12 -0.01 0.10 -0.06 48 1 0.05 -0.05 0.04 0.14 -0.17 0.04 0.01 -0.12 0.03 49 1 0.09 -0.07 0.00 0.08 -0.04 -0.03 0.04 -0.06 -0.03 50 1 0.05 0.00 -0.09 0.00 -0.12 -0.10 -0.01 0.02 -0.03 51 1 -0.02 0.02 -0.04 -0.06 0.02 -0.04 0.14 0.00 -0.10 52 8 -0.02 0.03 -0.01 0.01 0.14 -0.01 -0.07 0.05 -0.03 53 8 0.01 0.00 -0.01 -0.01 -0.01 -0.05 0.03 0.06 0.10 54 8 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.08 0.02 0.05 55 1 0.00 -0.02 -0.01 0.02 -0.06 -0.01 -0.06 0.03 0.01 56 8 0.01 0.02 0.00 0.03 0.05 -0.01 0.01 0.01 0.01 57 1 -0.06 -0.02 -0.01 -0.11 -0.05 0.03 -0.03 -0.02 0.03 58 6 0.00 0.00 0.03 0.13 0.02 -0.09 0.01 0.01 0.03 59 8 0.01 -0.02 -0.01 0.00 0.00 0.02 0.02 -0.03 -0.02 60 8 0.02 0.01 0.01 0.00 -0.01 0.05 0.03 0.00 0.03 61 6 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 62 1 -0.01 0.01 0.00 -0.04 -0.04 0.00 -0.02 0.00 0.00 63 1 -0.05 -0.01 0.00 0.00 -0.02 -0.01 -0.07 -0.02 0.00 64 1 0.00 0.01 0.00 -0.06 -0.04 0.00 -0.01 0.01 0.00 65 6 0.01 0.01 0.02 0.06 0.01 0.05 -0.14 -0.01 -0.09 66 6 0.00 0.01 0.00 0.01 0.04 -0.01 -0.02 -0.14 0.02 67 6 0.01 0.00 0.00 0.04 0.03 0.02 -0.12 -0.10 -0.11 68 6 -0.01 0.00 0.01 -0.01 0.02 0.02 0.02 -0.07 -0.04 69 6 0.01 0.00 0.02 0.05 0.05 0.00 -0.15 -0.18 0.07 70 1 0.05 0.00 0.02 0.11 -0.04 0.06 -0.20 0.15 -0.12 71 1 0.01 0.00 0.00 0.06 0.00 0.03 -0.23 -0.02 -0.13 72 1 -0.02 0.01 0.01 -0.05 0.00 0.03 0.12 0.08 -0.07 73 1 0.01 -0.01 0.00 0.06 0.03 -0.03 -0.13 -0.18 0.09 74 1 0.02 0.01 0.00 0.06 0.02 -0.02 -0.14 -0.07 0.07 75 8 -0.01 0.00 0.00 -0.07 -0.01 0.02 0.22 0.01 -0.07 76 8 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.09 0.14 77 1 -0.01 0.00 0.01 -0.04 0.00 0.02 0.12 -0.02 -0.06 78 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.07 0.10 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.06 0.06 80 8 -0.01 0.00 0.00 -0.04 -0.02 0.00 0.13 0.05 0.00 81 1 -0.01 0.03 -0.03 -0.04 -0.02 0.01 0.14 0.00 0.03 82 6 0.00 0.00 -0.02 0.02 -0.02 -0.03 -0.10 0.11 0.02 83 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 -0.11 0.00 84 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.09 0.11 -0.01 85 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.04 -0.04 -0.01 86 1 -0.01 0.00 0.00 -0.05 0.01 0.01 0.19 -0.02 -0.05 87 1 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.11 0.17 0.03 88 1 0.00 0.00 0.00 -0.04 0.01 0.01 0.20 -0.03 -0.03 89 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 90 1 0.00 0.04 -0.03 0.03 -0.11 0.05 0.02 -0.05 0.03 91 1 0.00 -0.05 -0.01 0.02 0.08 0.02 0.01 0.05 0.01 92 1 0.00 0.00 -0.01 0.02 0.06 0.03 0.01 0.04 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 814.5303 818.5150 828.8109 Red. masses -- 5.4327 5.4363 5.6094 Frc consts -- 2.1236 2.1459 2.2703 IR Inten -- 41.7104 7.4944 41.7153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 0.02 0.02 0.05 0.01 0.08 2 6 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.06 -0.03 -0.21 3 6 0.02 0.00 0.00 -0.06 0.00 -0.02 -0.20 -0.02 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.07 5 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.03 0.05 0.11 6 1 0.02 -0.01 0.00 -0.08 0.03 -0.01 -0.34 0.10 0.02 7 1 -0.01 0.00 -0.01 0.02 -0.01 0.05 -0.04 -0.05 0.13 8 1 0.00 -0.01 0.00 0.01 -0.05 0.00 0.04 -0.31 0.12 9 1 -0.01 0.01 -0.01 0.04 -0.03 0.01 0.13 -0.01 -0.17 10 8 -0.01 0.00 -0.01 0.04 0.01 0.03 0.21 0.05 0.05 11 8 0.00 0.01 0.00 0.00 -0.03 -0.02 0.10 -0.08 -0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.12 0.04 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 16 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 17 8 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.03 18 8 0.00 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 19 6 0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 0.04 -0.03 20 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.03 0.05 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 22 1 -0.01 -0.01 0.00 0.01 0.03 -0.01 0.03 0.08 -0.03 23 6 -0.01 0.02 0.02 0.03 -0.06 -0.05 -0.13 0.05 0.19 24 6 0.03 -0.02 -0.04 -0.11 0.08 0.15 -0.02 -0.05 -0.07 25 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.03 -0.03 26 6 0.01 -0.03 -0.02 -0.03 0.09 0.06 0.01 0.03 0.07 27 6 0.00 -0.01 0.01 -0.02 0.04 -0.03 -0.08 -0.03 0.03 28 1 -0.03 0.00 0.02 0.05 -0.01 -0.06 -0.26 -0.17 0.24 29 1 0.00 0.03 0.02 -0.02 -0.14 -0.05 0.03 0.05 -0.01 30 1 0.01 -0.04 -0.02 -0.02 0.13 0.05 0.02 0.08 0.06 31 1 -0.01 -0.02 0.01 0.00 0.08 -0.05 -0.04 -0.12 -0.03 32 1 0.06 -0.05 -0.03 -0.17 0.18 0.12 -0.09 -0.12 -0.08 33 8 0.00 -0.01 0.01 0.00 0.06 -0.03 0.06 -0.02 0.01 34 8 0.02 0.02 -0.03 -0.06 -0.04 0.09 -0.02 0.01 0.00 35 8 -0.01 0.02 0.01 0.04 -0.07 -0.05 0.00 0.02 0.02 36 1 0.02 0.05 -0.02 -0.05 -0.15 0.05 -0.04 0.01 0.08 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 38 1 -0.05 -0.01 0.02 0.16 0.03 -0.07 0.04 0.02 -0.02 39 6 0.02 0.02 -0.04 -0.05 -0.09 0.11 0.14 0.05 -0.17 40 8 0.01 0.00 0.02 -0.06 -0.01 -0.09 0.01 0.01 0.08 41 8 -0.02 -0.01 -0.01 0.09 0.02 0.05 -0.08 -0.01 0.00 42 6 -0.06 -0.02 0.04 0.19 0.01 -0.06 0.05 -0.03 0.00 43 6 0.13 -0.01 -0.06 -0.02 0.05 0.01 -0.01 0.01 -0.03 44 6 0.01 -0.05 0.00 -0.06 0.17 -0.02 -0.03 0.03 -0.03 45 6 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.01 0.01 46 6 -0.04 -0.04 0.02 0.11 0.02 -0.09 0.04 -0.01 0.04 47 1 -0.05 -0.11 0.09 0.23 0.28 -0.12 0.06 0.01 0.00 48 1 -0.02 -0.06 0.01 -0.10 0.22 0.03 -0.05 0.05 -0.01 49 1 -0.01 0.03 -0.01 0.10 -0.11 0.04 -0.03 0.03 0.00 50 1 -0.02 -0.08 0.02 0.07 0.13 -0.08 0.06 0.00 0.03 51 1 0.13 -0.03 -0.07 0.03 0.00 0.05 0.01 -0.01 -0.01 52 8 -0.01 0.05 0.01 0.01 -0.14 0.03 0.00 -0.03 0.01 53 8 0.02 0.02 0.02 0.02 0.00 0.02 0.00 0.00 -0.01 54 8 -0.06 0.02 0.04 0.03 -0.02 -0.01 0.00 0.00 0.00 55 1 -0.05 -0.01 0.05 0.02 0.03 -0.04 -0.03 0.00 0.04 56 8 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 57 1 -0.02 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 -0.01 58 6 0.06 0.00 -0.05 -0.17 -0.02 0.12 -0.04 -0.02 0.02 59 8 -0.01 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.00 60 8 -0.01 0.00 0.02 0.00 0.01 -0.07 -0.01 0.00 -0.02 61 6 -0.01 0.00 0.00 0.05 0.02 0.00 0.02 0.01 0.00 62 1 0.00 -0.02 0.00 0.04 0.06 0.00 0.02 0.01 0.00 63 1 0.04 0.00 0.00 -0.03 0.02 0.01 0.03 0.01 0.00 64 1 -0.03 -0.02 0.00 0.09 0.06 0.00 0.02 0.01 0.00 65 6 -0.01 -0.15 -0.11 -0.01 -0.05 -0.04 0.00 0.00 0.01 66 6 -0.05 0.10 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 67 6 -0.01 -0.01 -0.07 0.01 0.00 0.00 -0.01 0.00 -0.02 68 6 -0.03 0.05 0.08 -0.01 0.02 0.02 0.00 0.00 0.01 69 6 -0.14 -0.14 0.04 -0.04 -0.02 -0.02 0.00 -0.02 0.01 70 1 -0.12 -0.06 -0.13 -0.06 -0.04 -0.04 0.02 0.01 0.00 71 1 -0.06 -0.07 -0.05 0.00 -0.02 0.00 -0.02 -0.01 -0.02 72 1 -0.05 0.17 0.06 -0.01 0.02 0.02 0.00 0.03 0.00 73 1 -0.33 -0.16 -0.05 -0.11 -0.01 -0.02 0.00 -0.02 0.00 74 1 -0.13 0.18 0.02 -0.04 0.06 0.00 0.01 0.00 0.01 75 8 0.06 0.12 -0.02 0.00 0.04 0.00 0.01 0.00 -0.01 76 8 0.02 0.00 0.03 0.01 -0.01 0.00 0.00 0.01 0.01 77 1 0.03 0.01 -0.05 0.00 0.01 -0.02 0.01 0.00 0.00 78 8 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 79 1 0.09 -0.08 0.03 0.02 -0.02 0.00 0.02 -0.01 0.00 80 8 0.03 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 81 1 -0.10 -0.10 -0.08 -0.04 -0.04 -0.02 -0.02 -0.04 0.01 82 6 0.15 -0.13 0.18 0.06 -0.05 0.07 -0.01 0.01 -0.01 83 8 0.10 0.20 -0.05 0.04 0.08 -0.02 -0.01 -0.01 0.00 84 8 -0.15 -0.13 -0.03 -0.06 -0.05 -0.01 0.01 0.01 0.00 85 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 -0.19 -0.01 0.06 -0.08 -0.01 0.02 0.01 0.00 0.00 87 1 0.23 -0.29 -0.04 0.09 -0.12 -0.02 -0.02 0.02 0.00 88 1 -0.26 0.03 0.04 -0.10 0.01 0.02 0.02 0.00 0.00 89 6 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.02 0.01 90 1 -0.01 0.04 -0.02 0.05 -0.15 0.07 -0.02 0.09 -0.06 91 1 -0.01 -0.04 -0.01 0.03 0.14 0.02 -0.01 -0.11 -0.01 92 1 -0.01 -0.03 -0.01 0.02 0.12 0.04 -0.01 -0.05 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 845.6272 853.0932 855.8165 Red. masses -- 4.5164 1.8208 4.7953 Frc consts -- 1.9028 0.7807 2.0693 IR Inten -- 23.0854 15.0057 9.8373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.06 -0.01 0.01 -0.04 -0.01 2 6 -0.02 0.03 -0.05 0.02 0.05 0.02 -0.02 0.03 0.04 3 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.07 0.01 0.05 4 6 -0.01 0.00 0.02 -0.04 0.00 0.01 0.03 -0.01 -0.02 5 6 0.00 -0.01 0.04 0.01 -0.17 0.00 -0.02 0.10 -0.04 6 1 -0.04 0.00 0.01 0.02 -0.01 -0.07 0.08 -0.04 0.06 7 1 -0.03 0.00 0.00 0.03 0.05 0.05 -0.01 -0.02 -0.08 8 1 0.01 -0.01 0.04 -0.06 0.93 -0.02 0.01 -0.54 -0.03 9 1 0.00 0.04 -0.05 0.02 0.05 0.05 -0.09 0.02 0.03 10 8 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.04 -0.02 -0.01 11 8 0.00 -0.03 -0.04 0.01 -0.02 -0.02 -0.02 0.02 0.02 12 8 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 13 1 0.02 0.02 0.01 0.00 0.00 0.01 0.01 -0.08 -0.02 14 8 0.00 0.00 0.00 0.03 0.05 0.00 -0.01 -0.02 0.00 15 1 0.00 -0.01 0.00 0.04 -0.09 0.05 -0.02 0.06 -0.02 16 6 0.00 0.00 0.00 0.04 -0.08 -0.04 -0.02 0.05 0.02 17 8 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 -0.02 0.01 22 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 23 6 -0.01 -0.03 -0.02 -0.01 0.00 0.02 0.04 -0.02 0.01 24 6 -0.05 0.04 0.06 -0.02 0.02 0.03 -0.05 0.11 0.15 25 6 -0.02 0.09 -0.11 0.03 0.05 -0.02 0.14 0.23 -0.09 26 6 0.01 0.02 0.04 0.00 0.01 0.02 0.03 -0.03 0.00 27 6 0.12 -0.05 0.12 -0.01 -0.01 -0.01 0.07 -0.03 0.01 28 1 -0.06 -0.06 -0.03 0.00 -0.01 0.03 0.08 0.01 0.01 29 1 -0.07 0.11 -0.11 0.04 0.05 -0.02 0.16 0.25 -0.08 30 1 -0.10 0.15 0.00 0.00 0.00 0.02 -0.04 -0.07 0.01 31 1 0.12 -0.14 0.10 -0.01 -0.02 -0.02 0.08 -0.01 0.02 32 1 -0.12 0.01 0.05 -0.02 -0.01 0.04 -0.01 0.04 0.19 33 8 -0.05 -0.04 -0.01 0.02 -0.04 0.01 -0.01 -0.19 0.02 34 8 0.01 -0.02 0.09 -0.03 0.01 -0.01 -0.09 0.01 -0.03 35 8 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.07 -0.02 36 1 -0.06 0.00 0.14 0.00 0.00 0.01 0.00 -0.04 -0.01 37 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 38 1 0.04 0.00 -0.02 0.01 0.00 -0.01 -0.08 -0.03 0.01 39 6 -0.03 0.04 -0.03 0.00 0.02 -0.03 -0.04 0.08 -0.05 40 8 0.07 0.00 0.07 0.02 0.00 0.03 0.08 0.01 0.09 41 8 -0.05 -0.01 -0.05 -0.02 0.00 -0.02 -0.09 0.00 -0.09 42 6 -0.06 0.11 -0.08 0.02 -0.01 0.00 0.09 -0.04 0.02 43 6 0.00 0.02 0.15 0.00 0.00 -0.02 -0.02 0.00 -0.08 44 6 0.08 -0.04 0.13 -0.01 0.01 -0.01 -0.03 0.03 -0.04 45 6 0.04 -0.06 -0.12 0.00 0.00 0.01 0.02 -0.01 0.03 46 6 -0.07 0.08 -0.16 0.01 -0.01 0.00 0.03 -0.04 0.00 47 1 -0.09 0.15 -0.14 0.04 0.01 0.01 0.13 0.03 0.06 48 1 0.15 -0.09 0.06 -0.01 0.02 0.01 -0.05 0.08 0.02 49 1 0.16 -0.20 -0.02 0.00 0.00 0.00 0.02 0.02 0.03 50 1 -0.23 0.18 -0.07 0.04 -0.01 -0.02 0.14 -0.06 -0.07 51 1 -0.03 0.15 0.15 0.00 -0.02 -0.02 0.00 -0.07 -0.08 52 8 -0.02 0.03 -0.04 0.00 -0.01 0.01 0.02 -0.02 0.03 53 8 0.01 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.04 54 8 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 55 1 0.16 0.02 -0.20 -0.01 0.00 0.02 -0.05 -0.01 0.06 56 8 0.00 -0.03 0.02 0.00 0.01 0.00 0.01 0.03 -0.01 57 1 -0.06 -0.08 0.06 -0.01 0.00 0.00 -0.03 0.00 -0.01 58 6 0.04 0.05 0.01 -0.02 -0.01 0.01 -0.06 -0.03 0.03 59 8 0.05 -0.06 -0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 60 8 0.04 -0.01 0.04 0.00 0.00 -0.01 -0.02 0.01 -0.04 61 6 -0.07 -0.04 0.00 0.01 0.01 0.00 0.05 0.02 0.00 62 1 -0.06 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.00 63 1 -0.14 -0.03 -0.01 0.01 0.01 0.00 0.05 0.02 0.01 64 1 -0.01 0.02 0.00 0.01 0.00 0.00 0.03 0.01 0.00 65 6 -0.04 -0.01 -0.06 0.00 0.00 0.01 0.02 0.00 0.04 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 67 6 0.02 0.01 0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.04 68 6 0.02 -0.02 -0.06 0.00 0.00 0.01 -0.01 0.02 0.04 69 6 0.01 0.05 -0.06 0.00 -0.01 0.01 -0.01 -0.03 0.03 70 1 -0.14 -0.05 -0.06 0.02 0.01 0.01 0.08 0.02 0.03 71 1 0.07 0.05 0.05 -0.01 -0.01 -0.01 -0.04 -0.04 -0.03 72 1 0.06 -0.15 -0.04 -0.01 0.02 0.01 -0.04 0.09 0.03 73 1 0.00 0.09 0.02 -0.01 -0.01 0.00 -0.01 -0.05 -0.02 74 1 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.02 0.02 0.01 75 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 76 8 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 0.01 0.02 77 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 78 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 79 1 -0.06 0.06 -0.03 0.01 -0.01 0.00 0.04 -0.04 0.02 80 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.03 0.04 0.00 -0.01 0.00 -0.04 -0.01 -0.04 82 6 0.02 -0.02 0.05 0.00 0.00 -0.01 -0.01 0.01 -0.02 83 8 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 84 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 85 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 86 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 87 1 0.06 -0.06 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 88 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 89 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.01 90 1 -0.05 0.16 -0.06 -0.02 0.05 -0.02 -0.07 0.21 -0.08 91 1 -0.03 -0.07 -0.02 -0.01 -0.03 -0.01 -0.04 -0.12 -0.03 92 1 -0.02 -0.07 -0.03 -0.01 -0.03 -0.01 -0.03 -0.13 -0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 871.6696 880.0575 880.6879 Red. masses -- 4.4059 4.2280 3.7146 Frc consts -- 1.9724 1.9293 1.6975 IR Inten -- 27.0240 12.4482 4.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 2 6 0.01 0.01 0.07 0.02 -0.11 -0.06 0.01 -0.09 -0.08 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 -0.04 -0.02 -0.06 4 6 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.02 0.01 0.02 5 6 -0.01 0.01 -0.07 0.01 -0.03 0.04 0.02 -0.02 0.08 6 1 0.06 -0.02 0.03 -0.05 0.06 -0.02 -0.09 0.06 -0.04 7 1 0.03 0.00 -0.01 -0.02 0.00 0.02 -0.03 0.00 0.03 8 1 -0.03 -0.03 -0.07 0.01 0.14 0.03 0.04 0.09 0.08 9 1 -0.04 0.01 0.08 0.13 -0.10 -0.14 0.13 -0.08 -0.15 10 8 -0.04 -0.01 0.02 0.03 0.03 0.00 0.05 0.03 -0.02 11 8 0.01 0.02 0.02 -0.03 0.04 0.05 -0.03 0.01 0.02 12 8 0.00 0.00 0.00 -0.02 0.05 0.00 -0.01 0.04 0.00 13 1 0.00 -0.08 -0.02 0.00 0.09 0.02 0.00 0.14 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 -0.03 0.01 0.00 -0.03 0.00 16 6 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.09 0.11 -0.02 0.11 0.10 0.00 -0.04 -0.04 24 6 -0.05 -0.02 -0.10 -0.01 0.09 -0.01 0.05 0.08 0.10 25 6 0.11 0.07 0.02 0.09 0.05 0.03 -0.03 -0.03 0.01 26 6 0.04 -0.05 0.01 0.04 -0.12 -0.12 -0.02 -0.02 -0.09 27 6 -0.08 0.02 -0.13 0.16 0.11 0.04 0.14 0.05 0.12 28 1 0.05 0.13 0.11 -0.20 0.13 0.02 -0.12 -0.07 -0.08 29 1 0.26 0.12 0.09 0.15 0.10 0.08 -0.13 -0.05 -0.03 30 1 0.14 -0.23 0.07 0.00 -0.23 -0.09 -0.11 0.05 -0.12 31 1 -0.07 0.06 -0.12 0.26 0.28 0.00 0.19 0.13 0.10 32 1 -0.13 -0.10 -0.10 0.01 0.14 0.00 0.21 0.18 0.12 33 8 0.04 -0.08 0.03 -0.13 -0.10 -0.05 -0.08 0.00 -0.04 34 8 -0.06 0.00 0.00 0.01 -0.03 0.03 0.04 -0.02 -0.05 35 8 -0.02 0.02 0.02 -0.04 0.01 0.01 0.00 -0.02 -0.02 36 1 -0.03 -0.06 -0.04 -0.04 -0.11 -0.09 0.07 0.06 -0.09 37 8 -0.02 -0.01 -0.01 -0.05 -0.04 0.02 -0.01 -0.01 0.02 38 1 -0.09 -0.02 0.02 -0.19 -0.08 0.10 -0.04 -0.02 0.04 39 6 0.09 0.02 -0.04 0.10 0.01 -0.01 -0.04 0.00 0.03 40 8 -0.07 0.01 -0.06 -0.11 0.01 -0.10 0.02 -0.01 0.01 41 8 0.01 0.00 0.04 0.05 0.00 0.08 0.00 0.00 -0.01 42 6 0.10 -0.05 -0.08 -0.03 0.04 0.00 0.05 -0.07 0.00 43 6 0.05 0.03 0.10 -0.04 0.00 0.02 0.08 -0.02 -0.04 44 6 0.02 -0.10 0.01 0.00 0.04 0.03 -0.01 -0.07 -0.05 45 6 -0.04 -0.01 -0.05 0.03 -0.01 -0.02 -0.06 0.05 0.07 46 6 0.01 0.00 0.04 -0.01 0.03 -0.03 0.01 -0.07 0.05 47 1 0.10 0.03 -0.11 -0.05 0.04 -0.02 0.07 -0.06 0.04 48 1 0.03 -0.20 -0.09 0.02 0.06 0.04 -0.05 -0.13 -0.10 49 1 -0.13 0.04 -0.11 0.08 -0.07 0.02 -0.15 0.15 0.00 50 1 0.00 0.03 0.04 -0.04 0.08 -0.01 0.08 -0.18 0.02 51 1 0.00 0.14 0.07 -0.02 0.03 0.05 0.04 -0.08 -0.10 52 8 -0.07 0.07 -0.06 0.02 -0.03 0.00 -0.02 0.08 -0.01 53 8 0.00 0.03 0.11 0.02 -0.02 -0.04 -0.04 0.02 0.06 54 8 0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.02 55 1 0.01 0.03 -0.02 0.05 0.00 -0.06 -0.10 0.00 0.12 56 8 0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 57 1 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.09 0.08 -0.04 58 6 -0.10 -0.05 0.10 0.03 0.02 -0.02 -0.04 -0.05 0.04 59 8 -0.02 0.01 -0.02 0.01 -0.02 0.00 -0.03 0.03 0.00 60 8 0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 61 6 0.05 0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 62 1 0.04 0.03 0.00 -0.02 0.00 0.00 0.04 0.01 0.00 63 1 0.03 0.02 0.01 -0.04 -0.01 0.00 0.08 0.02 0.01 64 1 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 65 6 -0.04 0.00 -0.06 0.00 -0.01 -0.02 0.01 0.02 0.02 66 6 -0.02 -0.03 0.04 0.02 0.02 -0.03 -0.03 -0.03 0.04 67 6 0.03 0.01 0.11 -0.02 -0.01 -0.07 0.04 0.01 0.10 68 6 0.03 -0.05 -0.12 -0.02 0.03 0.08 0.03 -0.04 -0.12 69 6 -0.02 0.06 -0.04 0.03 -0.03 0.01 -0.04 0.04 -0.01 70 1 -0.12 -0.02 -0.05 -0.02 -0.02 -0.01 0.04 0.03 0.02 71 1 0.13 0.12 0.08 -0.09 -0.09 -0.05 0.14 0.13 0.08 72 1 0.10 -0.22 -0.09 -0.06 0.13 0.07 0.09 -0.18 -0.10 73 1 -0.06 0.12 0.07 0.10 -0.06 -0.04 -0.14 0.09 0.05 74 1 -0.10 -0.06 -0.04 0.09 0.03 0.03 -0.13 -0.05 -0.04 75 8 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 76 8 -0.01 -0.02 -0.06 0.01 0.01 0.04 -0.01 -0.02 -0.06 77 1 -0.02 -0.01 -0.05 0.01 0.01 0.04 -0.02 -0.01 -0.06 78 8 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 79 1 -0.12 0.12 -0.04 0.08 -0.08 0.03 -0.13 0.13 -0.04 80 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 81 1 0.14 0.07 0.10 -0.10 -0.04 -0.08 0.15 0.07 0.11 82 6 0.01 -0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.02 83 8 0.01 0.04 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 84 8 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 85 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 86 1 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 87 1 0.06 -0.06 -0.01 -0.03 0.03 0.01 0.03 -0.03 -0.01 88 1 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 89 6 0.00 -0.07 0.00 -0.01 -0.08 0.00 0.00 0.02 0.00 90 1 0.04 -0.17 0.04 0.07 -0.28 0.07 -0.01 0.04 -0.01 91 1 0.03 0.00 0.02 0.05 0.03 0.04 -0.01 0.01 -0.01 92 1 0.02 0.02 0.02 0.03 0.06 0.04 -0.01 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 885.6329 901.6998 907.7205 Red. masses -- 3.5766 4.4115 4.3708 Frc consts -- 1.6528 2.1133 2.1218 IR Inten -- 20.5361 48.2422 25.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.03 -0.02 -0.01 0.00 0.00 2 6 0.00 0.02 0.01 -0.10 0.29 0.02 -0.02 0.05 0.00 3 6 0.01 0.00 0.01 0.05 0.04 0.05 0.00 0.01 0.00 4 6 0.01 0.00 0.00 0.03 -0.03 -0.02 0.01 -0.01 0.00 5 6 -0.01 0.00 -0.02 -0.06 0.01 -0.01 -0.01 0.00 0.01 6 1 0.01 -0.01 0.01 0.10 -0.13 0.10 0.01 -0.02 0.01 7 1 0.01 0.00 0.00 -0.01 0.00 -0.12 -0.01 0.00 -0.03 8 1 -0.01 -0.01 -0.02 -0.06 -0.13 0.00 -0.01 -0.02 0.01 9 1 -0.03 0.02 0.03 -0.36 0.28 0.25 -0.06 0.05 0.04 10 8 -0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 0.00 -0.01 11 8 0.01 0.00 0.00 0.08 -0.13 -0.08 0.01 -0.02 -0.01 12 8 0.00 -0.01 0.00 0.04 -0.13 0.00 0.01 -0.02 0.00 13 1 0.00 -0.03 -0.01 0.03 -0.20 -0.02 0.00 -0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.01 0.00 16 6 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.02 0.02 0.01 0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.01 -0.01 0.00 23 6 -0.01 0.04 0.04 -0.09 0.09 0.06 -0.01 0.01 0.00 24 6 -0.02 0.00 -0.02 0.03 0.03 0.08 0.02 0.01 0.01 25 6 0.02 0.02 0.00 -0.05 -0.01 -0.01 -0.01 -0.02 0.00 26 6 0.01 -0.01 0.01 -0.03 0.07 0.01 -0.01 0.01 -0.01 27 6 0.00 0.01 -0.02 0.09 0.02 0.05 0.02 0.01 0.02 28 1 -0.02 0.04 0.03 -0.26 0.07 0.01 -0.04 0.01 -0.01 29 1 0.06 0.03 0.01 -0.15 -0.05 -0.06 -0.04 -0.02 -0.01 30 1 0.03 -0.05 0.02 -0.09 0.12 -0.01 -0.03 0.03 -0.01 31 1 0.01 0.01 -0.03 0.14 0.04 0.00 0.02 0.02 0.02 32 1 -0.07 -0.01 -0.03 0.11 0.12 0.08 0.06 0.02 0.01 33 8 -0.01 -0.02 0.00 -0.07 0.01 -0.06 -0.01 0.01 -0.01 34 8 -0.01 0.00 0.03 0.04 -0.02 0.00 0.02 -0.01 -0.02 35 8 -0.01 0.01 0.01 0.02 -0.04 -0.03 0.00 0.00 0.00 36 1 -0.04 -0.05 0.02 0.07 0.08 -0.01 0.02 0.01 -0.02 37 8 -0.01 -0.01 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.16 0.01 -0.07 0.03 0.00 -0.01 39 6 0.04 0.00 -0.01 0.10 0.01 -0.02 0.01 0.00 0.00 40 8 -0.03 0.00 -0.02 -0.08 0.01 -0.06 -0.01 0.00 -0.01 41 8 0.01 0.00 0.02 0.04 -0.01 0.07 0.01 0.00 0.01 42 6 -0.07 0.07 0.06 0.00 0.00 0.00 0.03 -0.05 -0.02 43 6 0.01 0.00 -0.16 0.05 -0.03 -0.03 -0.14 0.02 0.15 44 6 -0.01 0.11 -0.01 -0.01 -0.01 -0.03 0.02 -0.08 0.06 45 6 0.06 -0.04 -0.01 -0.03 0.03 0.06 -0.04 0.01 -0.02 46 6 0.01 0.04 -0.03 0.00 -0.05 -0.03 -0.03 0.02 0.02 47 1 -0.08 0.05 0.05 0.03 0.02 0.02 0.02 -0.10 -0.01 48 1 -0.06 0.25 0.15 -0.04 -0.03 -0.04 0.12 -0.15 -0.05 49 1 0.16 -0.12 0.06 -0.01 0.05 0.06 -0.10 0.05 -0.06 50 1 0.00 0.08 -0.03 0.00 -0.14 -0.01 -0.05 0.09 0.01 51 1 0.04 -0.19 -0.17 0.03 -0.09 -0.06 -0.13 0.25 0.22 52 8 0.03 -0.12 0.05 0.01 0.04 0.01 0.00 0.05 -0.03 53 8 -0.01 0.01 0.02 -0.02 0.00 0.00 0.03 -0.03 -0.08 54 8 -0.05 0.00 0.03 -0.01 0.00 0.01 0.08 0.00 -0.05 55 1 -0.02 -0.01 0.00 -0.05 0.00 0.06 0.11 0.01 -0.09 56 8 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 57 1 -0.08 -0.07 0.03 0.06 0.04 -0.02 0.04 0.03 -0.01 58 6 0.07 0.06 -0.08 0.00 -0.01 0.00 -0.04 -0.04 0.04 59 8 0.03 -0.02 0.01 0.00 0.00 0.00 -0.03 0.01 -0.01 60 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 61 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.04 0.02 0.00 62 1 -0.05 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.00 63 1 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.04 0.02 0.00 64 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 65 6 0.03 0.02 0.16 0.01 0.00 -0.04 -0.04 0.01 0.25 66 6 -0.04 -0.02 0.03 0.00 -0.01 0.01 0.02 0.06 -0.08 67 6 0.03 -0.01 0.12 0.01 0.01 0.00 -0.07 -0.06 -0.04 68 6 0.03 -0.04 -0.14 0.00 0.01 0.01 0.00 -0.04 0.01 69 6 -0.12 0.01 0.01 0.02 0.01 0.00 -0.10 -0.01 -0.03 70 1 0.21 0.11 0.14 -0.01 -0.02 -0.03 0.12 0.14 0.22 71 1 0.13 0.12 0.09 0.02 0.02 0.00 -0.23 -0.18 -0.02 72 1 0.11 -0.20 -0.12 -0.02 0.03 0.00 0.08 -0.14 0.02 73 1 -0.41 0.07 0.01 0.08 0.00 0.02 -0.36 -0.05 -0.18 74 1 -0.23 -0.01 -0.05 0.02 -0.02 0.00 -0.05 0.14 -0.01 75 8 0.05 0.04 -0.05 -0.02 -0.01 0.01 0.08 0.03 -0.08 76 8 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.03 0.10 77 1 -0.01 -0.02 -0.06 0.00 0.00 -0.01 0.02 0.01 0.11 78 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 79 1 -0.13 0.13 -0.04 0.00 0.00 0.00 0.08 -0.08 0.03 80 8 0.03 0.00 0.02 -0.01 0.00 0.00 0.05 0.01 -0.01 81 1 0.18 0.07 0.12 -0.01 0.02 -0.01 0.01 -0.03 -0.01 82 6 -0.02 -0.02 -0.10 0.01 0.01 0.03 -0.06 -0.03 -0.17 83 8 0.02 0.04 0.02 -0.01 -0.02 0.00 0.03 0.10 0.03 84 8 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.01 -0.07 0.04 85 6 0.02 0.00 0.00 -0.01 0.01 0.00 0.07 -0.03 -0.01 86 1 -0.04 0.00 0.01 0.01 0.00 0.00 -0.05 -0.02 0.01 87 1 0.06 -0.07 -0.02 -0.03 0.03 0.01 0.15 -0.14 -0.05 88 1 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.01 89 6 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 90 1 0.02 -0.07 0.02 0.05 -0.19 0.05 0.01 -0.02 0.01 91 1 0.01 0.00 0.01 0.03 0.02 0.03 0.00 0.01 0.00 92 1 0.01 0.01 0.01 0.02 0.04 0.03 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 923.7557 929.0385 937.5610 Red. masses -- 3.0572 3.4482 3.0766 Frc consts -- 1.5371 1.7535 1.5934 IR Inten -- 10.3933 14.3864 10.9356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.03 2 6 -0.02 0.04 0.00 0.00 0.02 0.01 -0.06 -0.05 -0.07 3 6 0.00 0.01 0.00 0.00 0.00 0.01 0.03 0.01 0.17 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.04 -0.06 5 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.12 -0.02 -0.11 6 1 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.13 0.02 0.40 7 1 -0.01 0.00 -0.03 0.01 0.00 0.00 0.11 0.00 -0.07 8 1 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.36 0.11 -0.12 9 1 -0.06 0.04 0.04 -0.02 0.02 0.02 -0.01 -0.04 -0.06 10 8 0.01 0.00 -0.01 0.00 -0.01 0.00 0.05 0.04 0.04 11 8 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 12 8 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.04 -0.26 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.12 -0.01 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 6 -0.01 -0.02 0.00 -0.01 -0.03 0.03 -0.01 -0.08 0.08 24 6 0.04 0.01 0.01 0.01 0.03 0.01 0.00 0.03 -0.03 25 6 0.00 -0.02 0.02 0.01 -0.02 0.03 0.02 -0.04 0.06 26 6 -0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.04 0.02 -0.03 27 6 0.02 0.02 0.01 0.02 0.03 -0.01 0.04 0.06 -0.03 28 1 -0.05 -0.04 -0.01 -0.05 -0.08 0.04 -0.09 -0.20 0.10 29 1 -0.03 -0.02 0.02 0.01 -0.02 0.03 0.08 -0.04 0.07 30 1 -0.03 0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.01 31 1 0.05 0.09 0.00 0.08 0.13 -0.04 0.17 0.28 -0.11 32 1 0.13 0.04 0.03 0.08 0.06 0.02 0.00 0.09 -0.04 33 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.02 34 8 0.00 -0.01 -0.06 -0.01 0.00 -0.04 -0.01 -0.01 -0.01 35 8 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 36 1 -0.04 -0.11 0.00 -0.01 -0.07 -0.03 0.01 -0.06 -0.06 37 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.03 0.00 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.03 39 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.03 -0.02 40 8 0.01 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.04 0.05 41 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.03 42 6 0.01 -0.10 0.11 -0.03 -0.01 0.05 -0.04 0.03 -0.03 43 6 -0.04 0.09 -0.05 0.02 0.03 -0.07 -0.04 0.02 0.08 44 6 0.07 -0.03 0.10 0.00 0.02 -0.03 -0.05 0.00 -0.05 45 6 0.01 -0.07 -0.11 0.03 -0.03 -0.03 0.02 0.01 0.01 46 6 0.00 0.18 0.11 0.05 0.07 0.09 0.06 -0.01 0.05 47 1 -0.09 -0.31 0.07 -0.09 -0.09 0.00 -0.07 0.05 -0.08 48 1 0.13 0.09 0.21 -0.04 0.09 0.05 -0.06 -0.07 -0.13 49 1 -0.07 -0.05 -0.15 -0.03 -0.02 -0.06 -0.04 0.03 -0.02 50 1 0.05 0.60 -0.02 0.13 0.17 0.02 0.10 -0.13 0.05 51 1 -0.05 0.19 -0.02 0.01 -0.03 -0.10 -0.01 0.11 0.14 52 8 -0.04 -0.08 -0.06 -0.03 -0.07 -0.03 0.00 -0.02 -0.01 53 8 0.02 -0.01 0.00 0.00 0.01 0.07 0.03 0.01 0.00 54 8 -0.01 0.01 0.00 -0.03 0.00 0.02 0.03 -0.01 -0.02 55 1 0.12 0.01 -0.15 -0.04 0.00 0.02 -0.05 0.01 0.06 56 8 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 57 1 -0.06 -0.05 0.02 -0.05 -0.04 0.02 0.00 -0.01 0.00 58 6 -0.01 -0.06 0.00 0.02 0.00 -0.03 0.02 0.04 -0.02 59 8 -0.05 0.03 0.01 0.00 0.01 0.01 0.03 -0.01 0.00 60 8 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 61 6 0.06 0.03 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.00 62 1 0.05 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 63 1 0.10 0.03 0.00 0.01 0.00 0.00 -0.05 -0.02 0.00 64 1 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 65 6 0.04 -0.04 -0.03 -0.13 0.12 -0.05 0.00 -0.03 -0.01 66 6 -0.03 -0.01 0.03 0.09 -0.03 -0.04 -0.02 0.00 0.01 67 6 0.03 0.02 0.03 -0.05 -0.04 -0.06 0.01 0.01 0.02 68 6 0.00 0.04 -0.01 0.02 -0.10 0.01 0.00 0.02 -0.01 69 6 -0.01 -0.05 0.02 0.07 0.11 0.00 -0.02 -0.03 0.01 70 1 0.07 -0.05 -0.03 -0.28 0.11 -0.04 0.01 -0.02 -0.01 71 1 0.12 0.08 0.02 -0.19 -0.10 -0.04 0.05 0.04 0.01 72 1 -0.03 0.09 -0.01 0.05 -0.16 0.02 -0.01 0.04 -0.01 73 1 -0.11 -0.03 0.01 0.48 0.13 0.16 -0.09 -0.03 -0.01 74 1 -0.09 -0.01 0.00 0.25 -0.05 0.02 -0.07 0.00 0.00 75 8 0.01 0.02 0.00 -0.05 -0.06 0.05 0.02 0.02 -0.01 76 8 0.00 -0.01 -0.03 0.01 0.02 0.05 0.00 0.00 -0.01 77 1 0.00 -0.01 -0.07 -0.02 0.02 0.13 0.00 0.00 -0.04 78 8 0.01 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 79 1 -0.04 0.04 -0.01 0.06 -0.07 0.03 -0.03 0.03 -0.01 80 8 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 81 1 -0.03 -0.02 -0.02 0.10 0.08 0.05 -0.01 -0.02 0.00 82 6 0.02 0.02 0.04 -0.06 -0.05 -0.02 0.00 0.01 0.01 83 8 -0.01 -0.06 -0.01 0.00 0.14 0.01 0.00 -0.01 0.00 84 8 0.01 0.04 -0.01 -0.02 -0.10 0.00 0.00 0.01 0.00 85 6 -0.04 0.02 0.01 0.11 -0.06 -0.02 -0.01 0.00 0.00 86 1 0.02 0.02 0.00 -0.03 -0.05 0.00 0.01 0.00 0.00 87 1 -0.09 0.08 0.02 0.21 -0.19 -0.05 -0.02 0.02 0.01 88 1 0.01 0.02 0.00 -0.03 -0.05 0.00 0.01 0.00 0.00 89 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.08 0.00 90 1 -0.01 0.02 -0.01 -0.01 0.06 -0.01 -0.03 0.14 -0.03 91 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 92 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 938.1838 945.8097 954.4553 Red. masses -- 3.4341 4.1871 3.3845 Frc consts -- 1.7809 2.2068 1.8166 IR Inten -- 60.4415 95.8136 20.1104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.03 -0.05 -0.02 -0.02 -0.03 -0.02 -0.01 2 6 -0.13 -0.08 -0.10 -0.12 0.06 0.02 -0.08 0.05 0.03 3 6 0.03 0.01 0.10 0.00 0.02 -0.12 0.00 0.03 -0.05 4 6 0.09 -0.04 -0.08 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 5 6 -0.12 -0.04 0.03 0.02 -0.01 0.22 0.00 0.00 0.13 6 1 -0.15 0.04 0.34 0.05 -0.02 -0.17 0.03 -0.01 -0.07 7 1 0.04 0.00 -0.22 -0.13 -0.01 -0.22 -0.07 -0.01 -0.15 8 1 -0.37 0.13 0.03 0.07 -0.03 0.23 0.01 -0.02 0.13 9 1 -0.09 -0.07 -0.07 -0.27 0.05 0.19 -0.22 0.04 0.18 10 8 0.14 0.07 -0.04 0.10 0.02 -0.13 0.07 0.01 -0.08 11 8 -0.01 0.02 0.08 -0.01 0.00 0.09 0.01 -0.02 0.05 12 8 -0.01 0.02 0.00 0.02 -0.06 0.00 0.01 -0.05 0.00 13 1 0.02 -0.14 -0.04 -0.04 0.14 0.05 -0.03 0.04 0.02 14 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.10 -0.01 0.00 -0.05 0.01 0.00 -0.01 0.01 16 6 0.02 -0.03 -0.04 -0.03 0.01 -0.03 -0.02 0.01 -0.02 17 8 0.01 0.02 0.00 0.03 0.02 0.01 0.02 0.01 0.00 18 8 0.02 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 19 6 -0.01 -0.03 0.02 -0.02 -0.02 0.02 -0.01 -0.02 0.01 20 1 -0.02 -0.02 0.00 -0.02 -0.04 0.02 -0.02 -0.03 0.01 21 1 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.01 -0.03 0.02 -0.03 -0.05 0.02 -0.02 -0.03 0.01 23 6 0.05 0.06 -0.11 0.08 0.02 -0.07 0.04 -0.08 0.05 24 6 0.01 -0.05 0.03 -0.02 0.01 0.03 -0.01 -0.02 -0.11 25 6 -0.01 0.04 -0.06 0.04 0.02 0.02 0.09 -0.04 0.10 26 6 0.04 -0.02 0.02 0.00 -0.02 -0.03 -0.04 -0.02 -0.06 27 6 -0.05 -0.07 0.03 -0.07 0.00 0.00 -0.01 0.10 -0.05 28 1 0.14 0.20 -0.13 0.17 0.10 -0.06 -0.01 -0.18 0.08 29 1 -0.08 0.04 -0.07 0.05 0.02 0.02 0.25 -0.01 0.16 30 1 -0.01 0.06 0.00 0.03 -0.04 -0.02 0.05 -0.15 -0.02 31 1 -0.24 -0.27 0.17 -0.18 0.02 0.10 0.11 0.43 -0.09 32 1 -0.03 -0.09 0.03 0.02 -0.01 0.04 -0.14 0.01 -0.15 33 8 0.03 0.01 0.03 0.03 -0.03 0.03 -0.02 0.01 0.00 34 8 0.01 0.01 0.01 -0.04 0.01 -0.05 -0.02 -0.01 0.06 35 8 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 36 1 -0.02 0.05 0.07 0.00 -0.06 -0.05 0.02 -0.08 -0.14 37 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 38 1 -0.07 -0.01 0.04 -0.07 -0.01 0.03 -0.03 0.00 0.00 39 6 0.02 0.03 0.04 -0.02 0.02 0.03 -0.06 -0.04 0.00 40 8 -0.03 0.03 -0.04 -0.01 0.02 -0.02 0.05 -0.05 0.04 41 8 0.03 -0.01 0.02 0.01 0.00 -0.01 -0.02 0.02 -0.03 42 6 0.03 -0.03 0.03 -0.07 0.04 -0.02 0.07 0.01 -0.03 43 6 0.04 -0.01 -0.07 -0.08 0.04 0.10 0.06 -0.04 -0.06 44 6 0.05 0.00 0.04 -0.10 0.00 -0.10 0.07 0.03 0.07 45 6 -0.02 -0.01 -0.01 0.05 0.00 0.02 -0.02 -0.01 -0.03 46 6 -0.04 0.01 -0.04 0.11 0.01 0.11 -0.09 -0.04 -0.08 47 1 0.05 -0.05 0.07 -0.13 0.05 -0.11 0.13 0.08 0.03 48 1 0.05 0.06 0.11 -0.10 -0.09 -0.19 0.06 0.08 0.13 49 1 0.03 -0.02 0.02 -0.06 0.03 -0.04 0.07 -0.04 0.02 50 1 -0.07 0.12 -0.05 0.23 -0.16 0.06 -0.22 0.00 0.00 51 1 0.01 -0.09 -0.12 -0.02 0.19 0.20 0.03 -0.18 -0.13 52 8 0.00 0.01 0.01 0.00 -0.05 -0.02 0.01 0.04 0.04 53 8 -0.03 -0.01 0.00 0.06 0.02 0.01 -0.04 -0.01 0.00 54 8 -0.03 0.01 0.02 0.05 -0.01 -0.04 -0.04 0.00 0.03 55 1 0.03 -0.01 -0.05 -0.10 0.01 0.13 0.07 -0.01 -0.10 56 8 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 57 1 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.02 0.00 -0.01 58 6 -0.02 -0.04 0.01 0.04 0.06 -0.04 -0.04 -0.01 0.04 59 8 -0.03 0.01 0.00 0.05 -0.01 0.01 -0.01 -0.01 -0.01 60 8 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 -0.01 61 6 0.04 0.02 0.00 -0.06 -0.02 0.00 0.02 0.00 0.00 62 1 0.03 0.00 0.00 -0.05 -0.01 0.00 0.01 0.01 0.00 63 1 0.05 0.01 0.00 -0.07 -0.02 -0.01 -0.01 0.00 0.00 64 1 0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.02 0.00 65 6 0.00 0.03 0.01 -0.04 -0.02 -0.04 0.03 0.01 0.03 66 6 0.02 0.00 -0.01 -0.02 -0.02 0.03 0.02 0.02 -0.02 67 6 -0.01 -0.01 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.01 68 6 0.00 -0.02 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 69 6 0.02 0.03 -0.01 -0.01 -0.03 0.03 0.00 0.02 -0.03 70 1 -0.01 0.02 0.01 -0.05 0.00 -0.04 0.05 -0.02 0.03 71 1 -0.04 -0.03 -0.01 0.09 0.07 0.01 -0.07 -0.06 0.00 72 1 0.01 -0.03 0.01 -0.02 0.06 -0.03 0.03 -0.06 0.02 73 1 0.10 0.02 0.02 -0.02 -0.03 0.03 -0.02 0.03 -0.03 74 1 0.07 -0.01 0.01 -0.09 -0.02 0.00 0.06 0.02 0.00 75 8 -0.02 -0.02 0.01 0.02 0.02 0.00 -0.02 -0.01 0.00 76 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 77 1 0.00 0.00 0.03 0.01 -0.01 -0.06 -0.01 0.01 0.05 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 -0.02 0.00 -0.04 0.04 -0.01 0.04 -0.03 0.00 80 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 81 1 0.01 0.01 0.01 -0.01 0.00 -0.02 0.00 0.02 0.00 82 6 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 83 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 84 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.03 0.02 0.01 86 1 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 87 1 0.03 -0.03 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.01 88 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 89 6 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.09 -0.01 90 1 0.02 -0.12 0.03 0.00 -0.03 0.01 -0.03 0.15 -0.03 91 1 0.02 -0.01 0.02 0.00 -0.01 0.01 -0.02 0.02 -0.02 92 1 0.02 -0.01 0.02 0.01 -0.02 0.00 -0.02 0.01 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 975.1768 1002.1708 1006.5486 Red. masses -- 3.1033 3.9060 3.8458 Frc consts -- 1.7388 2.3113 2.2957 IR Inten -- 8.2348 10.2031 106.3502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.05 0.06 0.03 0.01 0.02 2 6 0.00 0.00 0.00 -0.19 -0.07 -0.04 -0.03 0.00 -0.03 3 6 0.00 0.00 0.00 0.22 0.06 0.04 0.04 0.01 0.02 4 6 0.00 0.00 0.00 -0.15 0.08 -0.03 -0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.07 -0.04 -0.01 0.01 -0.01 -0.02 6 1 0.00 0.00 0.00 0.24 0.00 0.04 0.03 0.00 0.04 7 1 0.00 0.00 0.00 -0.30 0.11 -0.32 -0.05 0.02 -0.04 8 1 0.01 0.00 0.00 0.07 0.14 -0.01 -0.01 0.03 -0.02 9 1 0.00 0.00 0.01 -0.43 -0.08 0.02 -0.06 0.00 -0.05 10 8 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.01 -0.02 12 8 0.00 0.00 0.00 -0.02 -0.06 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 14 8 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.02 -0.39 0.07 0.01 -0.07 0.01 16 6 0.00 0.00 0.00 0.08 0.00 0.12 0.03 0.00 0.03 17 8 0.00 0.00 0.00 -0.10 -0.11 0.02 -0.03 -0.03 0.01 18 8 0.00 0.00 0.00 -0.04 0.00 -0.04 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.05 0.12 -0.08 0.01 0.03 -0.02 20 1 0.00 0.00 0.00 0.09 0.11 -0.05 0.02 0.03 -0.01 21 1 0.00 0.00 0.00 0.02 0.01 0.03 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.07 0.17 -0.05 0.02 0.05 -0.01 23 6 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 0.00 -0.02 24 6 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.07 0.01 0.00 25 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.01 26 6 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 -0.02 27 6 0.01 0.01 0.00 0.02 -0.01 -0.03 0.00 -0.01 0.04 28 1 -0.03 -0.02 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.03 29 1 0.03 0.00 0.01 -0.03 0.00 -0.02 -0.06 0.00 0.00 30 1 0.00 -0.02 0.00 0.01 -0.01 0.02 -0.04 0.06 -0.03 31 1 0.03 0.05 -0.01 0.05 -0.01 -0.05 -0.02 -0.05 0.04 32 1 -0.06 -0.02 -0.03 -0.05 0.03 -0.01 0.20 0.01 0.02 33 8 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 34 8 0.01 0.00 0.03 0.02 0.00 0.02 -0.01 0.00 -0.09 35 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 36 1 0.01 0.01 -0.02 -0.01 0.02 0.04 0.05 0.04 -0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 0.01 39 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 40 8 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.00 0.01 -0.03 -0.02 0.03 0.10 0.08 -0.13 43 6 -0.06 -0.01 -0.03 0.02 -0.01 0.02 -0.12 0.09 -0.12 44 6 0.01 -0.03 0.05 -0.01 0.00 -0.01 0.06 -0.06 0.06 45 6 -0.02 0.01 0.02 0.00 0.01 0.01 -0.03 -0.05 -0.06 46 6 -0.05 -0.02 -0.07 0.03 0.02 -0.03 -0.15 -0.08 0.16 47 1 0.08 0.02 0.07 -0.04 -0.05 0.02 0.18 0.19 -0.03 48 1 0.07 0.01 0.07 -0.03 -0.03 -0.04 0.15 0.13 0.23 49 1 0.05 -0.01 0.05 0.05 -0.03 0.05 -0.31 0.17 -0.26 50 1 -0.11 0.00 -0.04 0.05 0.06 -0.06 -0.26 -0.29 0.28 51 1 -0.05 0.03 0.00 0.01 0.00 0.00 -0.05 0.06 -0.04 52 8 0.02 0.02 0.02 -0.01 0.01 -0.02 0.05 -0.06 0.13 53 8 0.02 0.00 -0.10 -0.01 0.00 -0.01 0.05 0.02 0.04 54 8 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 55 1 0.04 -0.02 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.07 56 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 57 1 0.03 0.03 -0.02 0.04 0.02 -0.01 -0.11 -0.05 0.03 58 6 -0.01 -0.02 0.01 0.02 -0.02 -0.01 -0.07 0.11 0.03 59 8 -0.02 0.00 0.00 -0.02 0.01 0.00 0.09 -0.02 0.00 60 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 61 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.08 -0.04 0.00 62 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.07 0.03 0.01 63 1 0.01 0.01 0.00 0.04 0.01 0.00 -0.18 -0.04 -0.01 64 1 0.02 0.01 0.00 -0.01 -0.01 0.00 0.03 0.05 0.01 65 6 -0.06 0.08 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 66 6 -0.06 -0.11 0.12 0.00 0.00 0.00 0.01 -0.01 -0.01 67 6 0.10 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 68 6 -0.06 0.05 0.02 0.00 0.00 0.00 0.02 0.02 0.00 69 6 0.04 -0.10 0.10 0.00 0.00 0.00 0.01 -0.01 -0.02 70 1 -0.07 0.18 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 71 1 0.35 0.27 -0.04 0.00 0.01 0.00 0.00 -0.02 0.01 72 1 -0.18 0.40 -0.03 0.00 0.00 0.00 -0.01 0.03 0.00 73 1 0.35 -0.20 0.05 0.00 -0.01 -0.01 -0.01 0.04 0.06 74 1 -0.16 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 75 8 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 76 8 -0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 77 1 0.04 -0.04 -0.21 0.00 0.00 0.00 0.00 0.01 0.00 78 8 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.10 0.09 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 80 8 0.04 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 81 1 -0.08 -0.08 -0.06 0.00 -0.04 0.03 0.01 0.00 0.01 82 6 -0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 83 8 -0.05 0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.12 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.14 -0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 90 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 91 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 92 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1017.3761 1025.3826 1029.4291 Red. masses -- 4.8153 6.0324 5.5009 Frc consts -- 2.9365 3.7369 3.4346 IR Inten -- 36.0521 60.7939 67.7070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.05 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 6 1 -0.01 0.00 0.01 -0.02 0.00 0.02 0.00 0.01 -0.03 7 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 8 1 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.04 9 1 0.01 0.00 -0.01 0.02 0.00 0.00 -0.03 -0.04 0.08 10 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.03 11 8 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.04 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.01 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 6 0.05 -0.06 0.03 0.09 -0.14 0.06 -0.04 0.07 0.03 24 6 -0.01 0.14 -0.05 -0.05 0.16 -0.10 0.00 0.07 0.00 25 6 -0.08 -0.04 0.04 -0.07 -0.06 0.07 -0.11 0.01 -0.02 26 6 -0.06 0.00 0.02 -0.12 -0.01 0.02 0.04 0.00 0.05 27 6 -0.04 -0.03 0.01 -0.06 -0.03 0.01 0.04 -0.02 -0.07 28 1 0.15 -0.05 0.07 0.18 -0.21 0.12 0.04 0.16 0.03 29 1 0.01 -0.04 0.06 0.18 -0.05 0.13 -0.15 0.00 -0.05 30 1 -0.03 0.07 0.00 -0.05 0.06 0.01 0.07 -0.05 0.07 31 1 -0.01 0.00 -0.01 0.07 0.14 -0.06 0.00 -0.15 -0.07 32 1 0.17 0.14 -0.01 -0.05 0.19 -0.11 0.14 0.03 0.04 33 8 0.00 -0.07 0.02 -0.03 -0.06 0.01 0.01 -0.04 0.01 34 8 0.02 -0.01 -0.06 0.06 -0.02 0.06 0.04 0.00 -0.05 35 8 0.04 -0.03 -0.04 0.03 -0.02 -0.03 0.03 -0.03 -0.04 36 1 -0.01 -0.05 0.03 0.01 -0.01 0.02 -0.01 0.06 0.12 37 8 0.05 0.03 -0.01 0.09 0.05 -0.03 -0.01 0.00 0.00 38 1 0.05 0.03 -0.03 0.06 0.06 -0.04 0.06 0.01 -0.02 39 6 -0.01 0.05 0.01 -0.03 0.09 0.02 0.03 -0.03 -0.03 40 8 -0.01 0.12 -0.01 -0.01 0.26 -0.02 0.00 -0.14 0.01 41 8 -0.02 0.00 -0.02 -0.03 0.01 -0.04 0.00 0.00 0.01 42 6 0.01 0.00 -0.10 -0.04 0.01 0.05 0.01 0.00 -0.05 43 6 0.12 -0.15 0.13 -0.06 0.06 -0.07 0.02 -0.04 0.07 44 6 0.08 0.21 -0.03 -0.05 -0.11 0.05 0.02 0.06 0.01 45 6 0.07 0.00 -0.10 -0.05 0.02 0.05 0.02 0.00 -0.05 46 6 -0.03 0.03 0.14 0.01 -0.01 -0.11 -0.03 0.00 0.08 47 1 -0.11 -0.06 -0.23 0.03 0.06 0.13 -0.03 -0.01 -0.09 48 1 -0.04 0.17 -0.02 0.01 -0.10 0.02 0.00 0.05 0.01 49 1 0.01 0.00 -0.13 0.07 -0.04 0.12 -0.05 0.04 -0.09 50 1 -0.08 0.02 0.19 -0.01 -0.01 -0.10 -0.07 -0.04 0.12 51 1 0.12 -0.40 0.07 -0.06 0.20 -0.03 0.05 -0.07 0.10 52 8 -0.02 0.07 -0.04 0.02 -0.03 0.02 0.00 0.02 0.00 53 8 -0.06 -0.02 -0.05 0.04 0.01 0.00 0.00 -0.01 -0.06 54 8 -0.10 -0.03 0.08 0.07 0.02 -0.05 -0.01 -0.01 0.01 55 1 0.11 -0.01 -0.19 -0.03 0.01 0.07 0.07 0.00 -0.10 56 8 -0.04 -0.05 0.02 0.01 0.02 0.00 -0.01 -0.02 0.01 57 1 -0.16 -0.15 0.08 0.14 0.12 -0.06 -0.06 -0.06 0.04 58 6 -0.01 -0.02 0.03 0.03 -0.02 -0.02 -0.01 0.01 0.01 59 8 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 0.00 60 8 0.02 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 61 6 0.01 0.01 0.00 0.05 0.02 0.00 -0.01 0.00 0.00 62 1 0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 63 1 0.01 0.01 0.00 0.04 0.01 0.00 -0.02 0.00 0.00 64 1 -0.01 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 65 6 0.01 -0.03 0.06 -0.01 0.09 -0.04 -0.02 0.21 -0.01 66 6 -0.06 0.03 0.03 0.07 -0.07 0.00 0.09 -0.13 0.07 67 6 0.02 0.03 -0.01 0.00 -0.03 -0.01 0.05 -0.03 -0.04 68 6 -0.02 0.04 0.03 -0.03 -0.04 -0.02 -0.11 -0.06 0.01 69 6 0.05 -0.03 -0.03 -0.07 0.00 0.03 -0.13 -0.04 0.02 70 1 -0.03 -0.06 0.06 0.03 0.18 -0.06 -0.01 0.40 -0.04 71 1 0.10 0.05 -0.02 -0.02 -0.01 -0.01 0.11 0.05 -0.06 72 1 -0.04 0.12 0.02 0.00 -0.05 -0.02 -0.05 0.00 0.00 73 1 0.10 -0.10 -0.14 -0.04 0.01 0.07 0.04 -0.13 -0.06 74 1 -0.10 0.04 0.03 0.12 -0.09 0.00 0.16 -0.16 0.06 75 8 0.04 -0.01 -0.03 -0.05 0.02 0.04 -0.07 0.02 0.04 76 8 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.05 77 1 0.03 -0.02 -0.10 -0.02 0.01 0.08 -0.02 -0.01 0.05 78 8 0.00 -0.01 0.01 -0.02 0.02 0.00 -0.05 0.04 0.01 79 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 -0.03 0.03 80 8 -0.01 0.00 0.00 0.04 0.01 0.01 0.11 0.04 0.02 81 1 -0.08 -0.04 -0.04 0.05 0.01 0.02 -0.02 -0.08 -0.04 82 6 -0.04 0.01 -0.03 0.05 -0.02 0.00 0.08 -0.05 -0.04 83 8 -0.05 0.04 0.02 0.08 -0.05 -0.02 0.17 -0.10 -0.03 84 8 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.02 -0.06 0.00 85 6 0.05 -0.04 -0.01 -0.08 0.07 0.02 -0.16 0.15 0.04 86 1 0.04 -0.03 -0.02 -0.08 0.04 0.03 -0.18 0.09 0.07 87 1 0.02 0.00 -0.01 -0.01 -0.02 0.00 0.01 -0.07 -0.01 88 1 0.05 -0.03 0.00 -0.09 0.05 0.00 -0.19 0.09 0.01 89 6 0.02 -0.12 0.03 0.05 -0.25 0.06 -0.03 0.13 -0.03 90 1 -0.02 -0.02 -0.01 -0.04 -0.02 -0.03 0.02 0.01 0.01 91 1 -0.01 -0.10 0.02 -0.02 -0.20 0.04 0.01 0.08 -0.02 92 1 0.02 -0.11 0.00 0.04 -0.22 0.00 -0.02 0.10 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1030.1329 1047.8872 1051.0612 Red. masses -- 5.5037 5.9948 6.2597 Frc consts -- 3.4410 3.8784 4.0744 IR Inten -- 64.0451 238.9302 48.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.03 0.00 -0.07 -0.03 0.00 -0.07 2 6 -0.03 0.08 -0.15 -0.09 0.04 -0.16 -0.11 -0.06 -0.04 3 6 0.07 0.01 0.00 0.10 0.04 -0.06 0.09 0.04 -0.06 4 6 -0.03 0.05 0.07 0.00 0.12 0.10 0.01 0.14 0.04 5 6 0.01 -0.01 -0.10 0.01 -0.01 -0.12 0.03 -0.01 -0.07 6 1 0.05 -0.03 0.06 0.08 -0.03 0.02 0.10 -0.02 -0.04 7 1 -0.02 0.04 0.09 -0.01 0.11 0.09 -0.02 0.14 0.00 8 1 0.16 0.01 -0.11 0.31 0.02 -0.14 0.30 0.02 -0.09 9 1 0.03 0.09 -0.19 -0.03 0.05 -0.10 -0.10 -0.05 0.10 10 8 -0.03 -0.01 0.12 0.02 0.02 0.20 0.05 0.04 0.17 11 8 0.01 -0.08 -0.02 -0.01 -0.05 0.04 -0.03 0.04 0.06 12 8 0.00 -0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.05 0.00 13 1 0.02 0.10 0.04 0.00 0.27 0.09 -0.03 0.25 0.08 14 8 0.00 -0.03 0.00 -0.01 -0.08 0.00 -0.01 -0.10 0.01 15 1 0.00 -0.05 0.01 -0.02 -0.04 0.00 -0.02 -0.06 0.00 16 6 0.00 -0.01 0.00 -0.06 -0.01 -0.06 -0.09 -0.02 -0.10 17 8 0.00 0.00 0.00 0.06 0.09 -0.04 0.09 0.14 -0.07 18 8 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 -0.02 0.05 19 6 0.00 0.00 0.00 -0.04 -0.08 0.05 -0.06 -0.12 0.08 20 1 0.00 0.00 0.00 -0.05 -0.06 0.03 -0.07 -0.09 0.05 21 1 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.04 -0.05 0.00 22 1 0.00 0.01 0.00 -0.02 -0.06 0.02 -0.03 -0.10 0.03 23 6 0.03 -0.04 -0.11 0.06 0.09 -0.03 0.02 -0.03 0.06 24 6 0.06 -0.19 0.06 -0.06 0.14 -0.07 0.01 0.01 0.00 25 6 0.23 0.00 0.02 -0.03 -0.04 0.04 -0.08 0.03 -0.01 26 6 -0.02 0.01 -0.13 -0.04 -0.02 -0.02 -0.01 -0.01 0.07 27 6 -0.05 0.05 0.14 -0.07 0.00 0.06 0.03 -0.04 -0.10 28 1 -0.14 -0.14 -0.13 0.22 0.21 -0.01 0.03 -0.03 0.06 29 1 0.15 0.03 0.03 0.11 -0.02 0.09 -0.08 0.00 -0.03 30 1 -0.12 0.12 -0.16 -0.03 0.13 -0.05 0.06 -0.10 0.10 31 1 -0.10 0.17 0.21 -0.21 -0.01 0.19 0.05 0.01 -0.09 32 1 -0.12 -0.14 0.02 0.05 0.08 -0.03 0.00 0.08 -0.01 33 8 0.00 0.09 -0.01 0.03 -0.09 0.06 -0.03 0.00 -0.03 34 8 -0.12 0.02 -0.01 0.06 -0.01 -0.01 0.01 0.00 0.02 35 8 -0.06 0.06 0.08 0.01 -0.01 -0.02 0.03 -0.03 -0.03 36 1 0.01 -0.15 -0.24 0.00 -0.04 -0.01 0.01 0.09 0.11 37 8 -0.03 -0.02 0.02 0.04 0.01 -0.01 0.02 0.01 -0.01 38 1 -0.14 -0.04 0.06 -0.07 0.00 0.04 0.07 0.02 -0.03 39 6 -0.04 0.01 0.05 0.00 0.00 0.01 0.01 0.01 -0.01 40 8 0.00 0.10 -0.01 0.00 -0.13 0.00 0.00 0.03 0.00 41 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.04 0.00 -0.01 -0.05 0.06 -0.07 0.04 -0.06 0.11 43 6 0.05 -0.04 0.08 -0.07 0.00 -0.04 0.07 0.04 0.00 44 6 0.00 0.06 -0.03 -0.02 -0.02 -0.01 0.03 -0.01 0.05 45 6 0.06 -0.01 -0.02 0.06 0.02 0.01 -0.13 -0.02 -0.02 46 6 0.01 0.01 0.03 -0.05 0.03 0.01 0.07 -0.07 -0.04 47 1 -0.02 -0.05 -0.07 -0.04 0.06 -0.05 0.07 0.02 0.11 48 1 -0.05 0.00 -0.08 0.00 0.00 0.01 0.03 0.00 0.06 49 1 0.06 -0.01 -0.02 0.09 0.00 0.04 -0.20 0.02 -0.07 50 1 0.05 0.06 -0.01 -0.10 -0.13 0.08 0.10 0.09 -0.09 51 1 0.05 -0.05 0.09 -0.03 -0.03 -0.01 0.00 0.11 -0.06 52 8 -0.02 0.02 -0.04 0.02 -0.01 0.06 -0.02 -0.01 -0.05 53 8 -0.02 -0.01 -0.04 0.04 0.03 0.02 -0.05 -0.03 0.00 54 8 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 55 1 0.01 0.00 -0.03 -0.05 -0.01 0.05 0.07 0.01 -0.08 56 8 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.02 0.04 -0.01 57 1 -0.11 -0.09 0.04 -0.03 -0.03 0.02 0.13 0.13 -0.08 58 6 -0.02 0.02 0.01 0.06 -0.04 0.01 -0.05 0.05 -0.02 59 8 0.03 0.01 0.00 -0.17 -0.08 -0.03 0.21 0.10 0.04 60 8 0.00 -0.01 0.00 0.02 0.03 0.03 -0.04 -0.04 -0.05 61 6 -0.03 -0.01 0.00 0.17 0.04 0.00 -0.20 -0.05 0.00 62 1 0.00 0.00 0.01 0.02 0.02 -0.04 -0.04 -0.03 0.04 63 1 -0.02 -0.01 0.00 0.03 0.04 0.00 -0.02 -0.04 0.00 64 1 -0.02 0.00 0.00 0.13 0.02 0.00 -0.17 -0.03 0.00 65 6 -0.01 0.10 0.00 0.00 -0.02 -0.02 0.01 0.00 0.04 66 6 0.03 -0.05 0.04 0.02 -0.01 -0.02 -0.04 0.03 0.03 67 6 0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.03 68 6 -0.06 -0.04 0.00 0.02 0.00 -0.02 -0.01 -0.01 0.03 69 6 -0.07 -0.02 0.01 0.01 0.00 0.02 0.01 0.01 -0.04 70 1 -0.01 0.18 -0.01 0.04 -0.02 -0.03 -0.05 -0.04 0.05 71 1 0.04 0.04 -0.03 -0.05 -0.03 0.02 0.08 0.04 -0.04 72 1 -0.01 -0.02 0.00 0.01 -0.01 -0.02 0.02 -0.02 0.03 73 1 0.03 -0.07 -0.06 -0.05 0.05 0.07 0.08 -0.02 -0.07 74 1 0.08 -0.07 0.03 0.01 0.00 -0.03 -0.02 0.03 0.04 75 8 -0.02 0.00 0.02 -0.01 0.02 0.01 0.03 -0.03 -0.01 76 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 77 1 -0.01 -0.01 0.02 -0.01 0.01 0.04 0.02 -0.01 -0.07 78 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.05 -0.02 0.00 80 8 0.06 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 -0.05 -0.02 0.02 0.04 0.00 -0.08 -0.02 -0.07 82 6 0.04 -0.02 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.02 83 8 0.08 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 84 8 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 85 6 -0.08 0.07 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 86 1 -0.09 0.04 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 87 1 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 88 1 -0.09 0.04 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 89 6 0.02 -0.10 0.02 -0.03 0.11 -0.03 0.01 -0.03 0.01 90 1 -0.01 -0.03 0.00 0.02 -0.01 0.02 -0.01 0.01 -0.01 91 1 0.00 -0.05 0.02 0.01 0.06 -0.02 -0.01 -0.03 0.00 92 1 0.02 -0.06 0.00 -0.02 0.07 0.00 0.00 -0.04 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1058.1937 1063.3327 1071.1086 Red. masses -- 5.0505 3.4100 3.6038 Frc consts -- 3.3321 2.2717 2.4360 IR Inten -- 107.1135 101.9269 52.2794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.08 0.09 0.00 0.01 0.00 -0.01 -0.01 -0.01 8 1 -0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.10 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.05 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 14 8 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.05 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.08 0.11 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 24 6 -0.10 0.16 -0.07 0.00 0.01 -0.01 0.01 0.00 0.00 25 6 0.02 -0.06 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 -0.05 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.12 0.03 0.15 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.24 0.22 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 29 1 0.24 -0.02 0.14 0.00 0.00 0.01 -0.01 0.00 0.00 30 1 -0.08 0.21 -0.13 0.00 0.01 0.00 0.00 0.00 0.00 31 1 -0.24 -0.01 0.24 -0.01 -0.01 0.01 0.00 -0.01 0.00 32 1 -0.04 0.08 -0.04 0.02 0.01 0.00 0.02 0.00 0.00 33 8 0.04 -0.12 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.06 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 37 8 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.14 -0.02 0.07 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.06 0.08 0.03 -0.02 0.01 0.00 0.03 -0.01 43 6 0.05 0.01 0.00 0.01 -0.05 0.04 0.00 0.03 0.00 44 6 0.00 -0.01 0.04 -0.01 0.04 0.02 -0.03 -0.02 0.01 45 6 -0.08 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 46 6 0.05 -0.04 -0.04 -0.02 0.00 0.01 -0.02 0.00 0.01 47 1 0.04 0.03 0.08 0.01 -0.04 0.00 0.01 0.04 0.00 48 1 0.00 -0.02 0.03 0.01 0.03 0.01 -0.02 -0.02 0.01 49 1 -0.04 -0.04 0.02 0.05 -0.01 0.02 0.02 0.02 0.00 50 1 0.09 0.08 -0.11 -0.03 0.07 0.01 -0.04 -0.05 0.04 51 1 -0.01 0.05 -0.05 0.02 -0.04 0.06 0.01 0.07 0.02 52 8 -0.01 0.00 -0.04 0.00 0.02 -0.02 0.01 -0.02 0.01 53 8 -0.03 -0.02 0.01 0.00 -0.01 -0.09 0.00 -0.02 -0.01 54 8 0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 55 1 0.05 0.01 -0.05 0.04 0.00 -0.04 -0.01 0.01 0.02 56 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.14 0.13 -0.08 -0.03 -0.02 0.01 -0.03 -0.02 0.02 58 6 -0.03 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 59 8 0.15 0.09 0.03 0.06 0.03 0.01 -0.03 -0.02 -0.01 60 8 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 61 6 -0.15 -0.03 0.00 -0.06 -0.01 0.00 0.03 0.00 0.00 62 1 -0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 63 1 0.03 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 64 1 -0.15 -0.04 -0.01 -0.05 -0.01 0.00 0.04 0.01 0.00 65 6 0.00 0.00 0.03 0.14 0.03 -0.11 0.10 0.01 -0.04 66 6 -0.03 0.02 0.03 0.14 -0.11 -0.07 -0.05 0.14 0.23 67 6 0.02 0.00 -0.02 -0.03 -0.02 0.04 0.02 -0.09 -0.14 68 6 0.00 0.00 0.03 0.01 -0.01 -0.06 -0.03 -0.13 0.08 69 6 0.01 0.00 -0.03 -0.09 -0.02 0.10 -0.10 0.11 -0.01 70 1 -0.06 -0.02 0.03 0.57 0.12 -0.12 0.33 -0.15 -0.01 71 1 0.08 0.02 -0.03 -0.22 -0.10 0.06 0.27 -0.14 -0.13 72 1 0.00 0.01 0.03 0.05 -0.09 -0.05 0.09 -0.33 0.11 73 1 0.06 -0.02 -0.05 -0.41 0.00 0.02 -0.24 0.10 -0.08 74 1 -0.03 0.02 0.03 0.20 -0.15 -0.09 0.15 0.11 0.29 75 8 0.02 -0.02 -0.01 -0.11 0.09 0.06 0.02 -0.07 -0.01 76 8 0.00 0.00 -0.01 0.01 0.01 0.02 0.02 -0.02 -0.14 77 1 0.02 -0.01 -0.06 -0.06 0.03 0.23 -0.01 -0.04 -0.04 78 8 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 0.08 0.02 79 1 0.04 -0.03 0.01 -0.07 0.02 0.00 0.35 -0.24 0.09 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.02 0.00 81 1 -0.03 -0.03 -0.01 0.11 0.06 0.06 0.01 -0.03 0.00 82 6 0.00 0.00 -0.02 -0.01 0.01 0.10 -0.02 0.01 0.06 83 8 0.01 0.00 0.00 -0.13 0.06 0.01 -0.06 0.03 0.00 84 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.02 -0.01 85 6 0.00 0.00 0.00 0.09 -0.09 -0.02 0.04 -0.05 -0.01 86 1 -0.01 0.00 0.00 0.09 -0.05 -0.04 0.06 -0.02 -0.02 87 1 0.00 -0.01 0.00 -0.02 0.05 0.01 -0.02 0.03 0.01 88 1 -0.01 0.00 0.00 0.10 -0.05 0.00 0.07 -0.03 0.00 89 6 -0.02 0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.01 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1078.5365 1082.7384 1094.6821 Red. masses -- 4.8203 2.7093 3.8751 Frc consts -- 3.3036 1.8713 2.7359 IR Inten -- 96.9942 153.0126 117.2648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 0.10 0.02 0.05 0.02 0.01 0.01 0.00 0.01 0.00 3 6 -0.08 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.11 0.40 -0.07 0.01 0.04 -0.01 0.00 0.01 0.00 5 6 -0.05 -0.05 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 6 1 -0.21 -0.09 0.32 -0.03 -0.01 0.03 0.00 -0.01 0.00 7 1 0.21 0.45 0.00 0.03 0.05 0.00 0.01 0.01 0.01 8 1 -0.46 0.07 0.03 -0.06 0.01 0.01 -0.01 0.00 0.00 9 1 0.07 0.02 0.05 0.02 0.01 0.00 0.01 0.01 -0.01 10 8 -0.02 -0.03 -0.11 0.00 -0.01 -0.02 0.00 0.00 0.00 11 8 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 12 8 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 14 8 -0.03 -0.27 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.07 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.01 0.00 16 6 0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 20 1 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 24 6 -0.01 0.01 0.00 -0.04 -0.02 0.03 0.01 0.00 0.00 25 6 0.02 -0.01 0.00 0.03 0.01 -0.01 -0.01 0.01 0.01 26 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 27 6 -0.01 0.02 0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 28 1 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.02 0.00 29 1 0.05 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 0.01 30 1 -0.02 0.03 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 31 1 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 32 1 0.01 -0.02 0.01 -0.08 -0.01 0.02 0.01 0.02 0.00 33 8 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 35 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 36 1 -0.01 -0.02 -0.01 0.04 0.03 -0.05 0.02 0.01 -0.01 37 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 1 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.01 -0.04 0.05 0.06 0.02 0.04 0.05 43 6 0.00 -0.02 0.00 -0.01 0.06 0.00 -0.06 -0.05 0.02 44 6 -0.03 0.00 -0.01 0.14 0.01 0.03 0.04 0.04 0.03 45 6 0.02 -0.02 0.03 -0.06 0.13 -0.13 -0.04 0.01 -0.03 46 6 -0.02 0.03 0.00 0.12 -0.11 -0.02 0.01 -0.05 0.00 47 1 -0.01 -0.06 -0.01 0.02 0.25 0.05 0.04 0.12 0.04 48 1 -0.01 0.00 -0.01 0.03 -0.03 0.02 0.08 0.10 0.09 49 1 0.10 -0.05 0.08 -0.44 0.24 -0.35 -0.15 0.06 -0.10 50 1 -0.03 0.08 0.00 0.23 -0.35 -0.04 0.01 -0.07 0.01 51 1 0.01 -0.03 0.01 -0.05 0.10 -0.03 -0.07 -0.06 0.01 52 8 0.00 0.01 0.00 0.00 -0.04 -0.02 0.00 0.00 -0.04 53 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.04 0.01 -0.12 54 8 0.01 0.00 -0.01 -0.06 -0.01 0.05 -0.01 -0.01 0.01 55 1 -0.03 0.00 0.05 0.17 0.02 -0.24 0.09 -0.01 -0.10 56 8 0.01 0.01 -0.01 -0.06 -0.06 0.05 -0.01 0.00 0.01 57 1 -0.04 -0.02 0.02 0.22 0.14 -0.09 0.05 0.05 -0.03 58 6 -0.01 0.00 0.01 0.06 -0.02 -0.04 0.01 -0.02 -0.01 59 8 0.02 0.01 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 60 8 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 61 6 -0.02 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.04 0.01 0.00 0.02 0.00 0.00 64 1 -0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 0.00 0.03 0.02 0.01 -0.08 -0.05 -0.06 66 6 -0.01 0.01 0.01 0.03 -0.05 0.00 -0.01 0.20 0.02 67 6 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.13 -0.09 0.10 68 6 0.00 0.00 0.01 0.00 0.01 0.02 -0.11 -0.04 -0.15 69 6 0.00 0.01 0.00 -0.01 -0.02 -0.04 0.03 0.04 0.21 70 1 -0.03 -0.01 0.00 0.08 0.05 0.00 -0.06 -0.20 -0.03 71 1 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.15 -0.03 0.08 72 1 -0.01 0.00 0.01 0.03 -0.01 0.02 -0.26 0.22 -0.18 73 1 0.01 0.01 0.01 -0.06 -0.03 -0.07 0.16 0.06 0.27 74 1 -0.02 0.01 0.01 0.04 -0.04 0.02 -0.09 0.14 -0.10 75 8 0.01 0.00 0.00 -0.03 0.03 0.00 0.05 -0.09 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.14 0.06 0.39 78 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.05 -0.02 -0.01 79 1 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.05 0.07 -0.04 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.03 0.03 81 1 0.02 0.01 0.02 -0.06 -0.04 -0.03 0.25 0.13 0.12 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 83 8 0.01 0.00 0.00 -0.02 0.01 0.00 0.04 -0.02 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 85 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 86 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1096.1887 1100.5695 1102.1837 Red. masses -- 2.2492 3.4957 5.1335 Frc consts -- 1.5924 2.4947 3.6743 IR Inten -- 34.9970 149.8943 26.5582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 -0.02 0.00 0.00 0.01 0.00 0.02 2 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.04 3 6 0.03 0.11 -0.10 0.00 0.02 -0.02 0.01 0.05 -0.01 4 6 0.07 -0.02 0.13 0.02 0.01 0.03 0.00 -0.02 0.01 5 6 -0.11 0.00 -0.06 -0.03 0.00 -0.01 0.00 0.00 -0.01 6 1 0.17 0.06 -0.28 0.04 0.00 -0.06 0.05 0.05 -0.07 7 1 0.22 -0.16 0.56 0.06 -0.02 0.14 0.03 -0.05 0.09 8 1 -0.22 0.00 -0.06 -0.07 0.00 -0.01 -0.04 0.00 -0.01 9 1 -0.17 -0.05 0.07 -0.02 -0.01 0.01 -0.11 -0.06 0.07 10 8 0.01 0.02 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 11 8 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.02 -0.03 12 8 0.00 -0.09 -0.02 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 -0.05 0.30 0.09 -0.01 0.07 0.02 -0.01 0.02 0.01 14 8 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.03 0.37 -0.04 -0.01 0.09 -0.01 0.00 0.03 0.00 16 6 0.05 0.00 0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 17 8 -0.04 -0.06 0.04 -0.01 -0.02 0.01 0.01 0.03 -0.02 18 8 0.02 0.03 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 19 6 0.03 0.05 -0.02 0.01 0.02 -0.01 -0.02 -0.03 0.01 20 1 0.01 0.03 -0.03 0.01 0.01 -0.01 0.00 0.00 0.01 21 1 0.02 0.05 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.02 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 6 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.04 -0.01 -0.02 24 6 0.00 -0.01 0.00 0.04 0.00 -0.01 -0.08 0.05 0.02 25 6 -0.03 0.02 -0.01 -0.03 0.02 0.02 0.06 -0.08 -0.08 26 6 0.04 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.01 0.01 27 6 0.00 0.03 -0.01 0.00 -0.02 0.00 0.02 0.01 -0.02 28 1 -0.04 -0.05 0.00 0.04 0.04 0.01 -0.05 -0.06 0.00 29 1 -0.06 0.02 -0.02 -0.07 0.03 0.02 0.12 -0.07 -0.05 30 1 0.09 -0.08 0.04 0.02 0.00 0.00 -0.13 0.06 -0.02 31 1 0.02 0.03 -0.04 -0.01 -0.04 0.01 0.06 -0.04 -0.07 32 1 0.00 -0.02 0.00 0.08 0.03 -0.01 -0.09 -0.05 0.03 33 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.02 34 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.07 -0.02 -0.01 35 8 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.04 0.04 0.06 36 1 -0.01 0.04 0.05 0.02 -0.02 -0.02 -0.03 -0.06 -0.03 37 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.07 -0.02 0.04 0.01 0.00 0.00 0.08 0.02 -0.05 39 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 40 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 -0.02 0.08 0.10 0.09 0.02 -0.13 -0.03 43 6 -0.01 -0.01 0.00 0.12 0.07 0.00 -0.08 0.05 -0.07 44 6 0.01 0.01 -0.01 -0.11 -0.04 0.07 0.05 -0.07 -0.04 45 6 -0.02 -0.02 0.01 0.11 0.09 -0.06 0.24 0.26 -0.05 46 6 0.02 0.01 0.00 -0.09 -0.05 0.03 -0.07 0.08 -0.04 47 1 -0.03 -0.03 -0.03 0.13 0.18 0.12 0.08 -0.26 0.12 48 1 0.04 0.04 0.02 -0.26 -0.19 -0.06 -0.15 -0.27 -0.21 49 1 -0.05 -0.03 0.00 0.26 0.19 0.00 0.29 0.25 -0.01 50 1 0.02 0.02 -0.01 -0.15 -0.16 0.11 -0.01 -0.08 -0.05 51 1 0.00 -0.04 0.01 0.04 0.28 -0.03 -0.08 -0.02 -0.09 52 8 0.00 0.01 0.01 -0.02 -0.06 -0.05 0.03 0.03 0.07 53 8 0.01 0.00 0.00 -0.08 -0.04 -0.04 0.03 0.01 0.00 54 8 -0.01 0.00 0.01 0.05 0.02 -0.05 -0.05 0.00 0.01 55 1 0.00 0.00 0.00 0.03 0.03 -0.03 -0.04 -0.01 0.00 56 8 0.01 0.01 -0.01 -0.04 -0.06 0.04 -0.11 -0.16 0.08 57 1 0.02 0.02 -0.02 -0.16 -0.16 0.12 -0.02 -0.12 0.08 58 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.06 -0.05 0.03 59 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 0.02 60 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.03 61 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.03 0.03 63 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.10 -0.01 0.01 64 1 0.00 0.00 0.00 0.05 0.03 0.00 -0.14 -0.05 0.00 65 6 -0.01 -0.01 0.00 0.04 0.07 -0.01 -0.03 -0.03 0.00 66 6 0.01 -0.01 0.01 -0.08 0.02 -0.04 0.02 0.03 0.01 67 6 0.01 -0.02 0.00 -0.08 0.16 0.00 0.01 -0.08 0.01 68 6 0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.02 69 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.02 0.02 70 1 -0.01 0.00 0.00 0.08 0.07 -0.01 -0.05 -0.06 0.00 71 1 0.03 -0.03 0.00 -0.19 0.18 -0.01 0.07 -0.07 0.01 72 1 0.00 0.01 0.00 0.03 -0.13 0.03 -0.04 0.08 -0.03 73 1 -0.02 0.01 0.00 0.09 -0.06 -0.02 -0.01 0.05 0.07 74 1 -0.02 0.00 0.00 0.14 -0.01 0.03 -0.07 0.03 -0.03 75 8 -0.01 0.01 0.00 0.04 -0.07 0.02 -0.01 0.01 -0.01 76 8 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 0.00 -0.02 77 1 0.00 0.00 0.01 0.08 -0.02 -0.22 -0.05 0.02 0.13 78 8 -0.01 0.01 0.00 0.08 -0.09 -0.01 -0.03 0.03 0.00 79 1 0.02 -0.02 0.01 -0.13 0.11 -0.07 0.05 -0.04 0.02 80 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.02 0.00 0.02 -0.04 -0.02 -0.04 0.06 0.03 0.04 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 90 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 92 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1110.7440 1114.0098 1117.4899 Red. masses -- 3.3663 5.4225 4.5903 Frc consts -- 2.4470 3.9648 3.3774 IR Inten -- 196.8592 73.4668 109.1407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.06 0.02 0.07 0.01 0.00 0.01 2 6 0.00 -0.03 0.03 -0.01 -0.08 0.08 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.01 0.11 0.02 0.00 0.00 0.01 4 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 5 6 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 6 1 0.02 0.05 -0.03 0.05 0.14 -0.08 -0.01 0.01 0.02 7 1 0.01 -0.02 0.04 0.05 -0.06 0.13 -0.01 0.01 -0.03 8 1 -0.04 0.00 0.00 -0.15 -0.01 0.00 0.02 0.00 0.00 9 1 -0.07 -0.03 0.03 -0.21 -0.09 0.04 -0.02 0.00 -0.03 10 8 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 0.01 11 8 0.01 0.01 -0.03 0.02 0.02 -0.11 0.01 -0.01 -0.01 12 8 0.00 -0.02 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 -0.01 -0.08 0.00 0.00 -0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 -0.03 0.01 16 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 17 8 0.01 0.03 -0.02 0.04 0.09 -0.07 0.01 0.01 -0.01 18 8 -0.01 -0.01 0.01 -0.02 -0.03 0.04 0.00 -0.01 0.01 19 6 -0.02 -0.02 0.01 -0.05 -0.07 0.02 -0.01 -0.01 0.00 20 1 0.00 0.00 0.01 0.02 0.02 0.03 0.00 -0.01 0.01 21 1 -0.01 -0.04 0.02 -0.04 -0.13 0.07 0.00 -0.01 0.01 22 1 0.01 0.02 0.00 0.05 0.07 -0.01 0.00 0.00 0.00 23 6 -0.03 -0.01 -0.02 -0.05 -0.04 -0.03 0.00 -0.02 -0.01 24 6 -0.05 0.04 0.01 -0.06 0.14 -0.03 0.01 0.02 -0.04 25 6 0.04 -0.06 -0.06 0.06 -0.17 -0.08 -0.04 0.00 0.03 26 6 0.03 0.01 0.00 0.22 0.10 -0.09 0.13 0.04 -0.05 27 6 0.00 0.03 0.00 -0.03 0.07 0.02 -0.02 0.04 0.01 28 1 -0.03 -0.05 0.00 0.01 -0.18 0.05 0.00 -0.10 0.03 29 1 0.08 -0.07 -0.04 -0.09 -0.12 -0.09 -0.21 0.04 0.00 30 1 -0.06 0.07 -0.03 0.03 0.32 -0.16 0.19 0.05 -0.04 31 1 0.02 -0.03 -0.04 -0.02 -0.22 -0.07 -0.04 -0.06 0.00 32 1 -0.07 -0.03 0.02 -0.03 -0.01 0.00 0.04 0.02 -0.04 33 8 0.02 -0.01 0.02 0.06 -0.05 0.06 0.01 -0.01 0.02 34 8 0.04 -0.01 0.00 0.04 -0.01 -0.03 -0.01 0.01 0.00 35 8 -0.03 0.03 0.04 -0.06 0.07 0.07 0.01 -0.01 -0.02 36 1 -0.03 0.00 0.00 -0.04 -0.03 -0.06 0.02 -0.01 -0.04 37 8 -0.01 -0.01 0.01 -0.13 -0.07 0.07 -0.07 -0.04 0.04 38 1 0.01 0.00 -0.01 -0.01 -0.05 0.01 -0.08 -0.05 0.05 39 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 40 8 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 41 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 42 6 -0.05 -0.05 -0.06 0.00 0.06 0.03 0.05 0.08 0.10 43 6 -0.10 -0.05 0.00 0.09 0.01 0.01 -0.02 -0.10 0.00 44 6 0.07 0.03 -0.02 -0.08 0.00 0.05 -0.03 0.04 0.05 45 6 -0.05 -0.03 0.01 -0.07 -0.08 0.00 0.01 0.03 -0.03 46 6 0.04 0.02 -0.01 -0.01 -0.05 0.05 -0.04 -0.06 0.01 47 1 -0.07 -0.08 -0.08 0.00 0.16 -0.02 0.09 0.18 0.09 48 1 0.18 0.14 0.07 -0.06 0.03 0.08 -0.09 0.01 0.02 49 1 -0.19 -0.07 -0.04 0.01 -0.07 0.04 0.11 0.08 0.01 50 1 0.09 0.03 -0.05 -0.01 0.01 0.03 -0.08 -0.04 0.04 51 1 -0.04 -0.16 0.05 0.07 0.08 -0.01 -0.07 -0.01 -0.02 52 8 0.02 0.03 0.04 -0.02 -0.02 -0.02 -0.02 0.00 -0.09 53 8 0.07 0.02 -0.04 -0.06 -0.01 0.03 0.04 0.00 -0.08 54 8 -0.03 -0.01 0.03 0.05 0.02 -0.03 0.02 0.00 -0.01 55 1 0.00 -0.02 0.00 0.01 0.01 0.01 0.10 0.02 -0.11 56 8 0.01 0.02 -0.01 0.04 0.05 -0.02 -0.01 -0.01 0.01 57 1 0.11 0.10 -0.08 -0.01 0.02 -0.02 -0.06 -0.05 0.04 58 6 0.00 -0.01 0.00 0.02 0.01 -0.01 0.01 -0.05 -0.01 59 8 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 60 8 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 61 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 63 1 0.03 0.00 0.00 -0.03 0.00 0.00 0.05 0.01 0.00 64 1 -0.05 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 -0.01 65 6 0.00 0.06 -0.07 0.04 0.00 0.03 -0.10 -0.09 -0.02 66 6 -0.12 0.01 -0.04 0.05 0.02 0.03 -0.04 -0.06 -0.11 67 6 -0.02 0.19 -0.04 -0.06 -0.05 0.03 0.22 -0.06 -0.04 68 6 0.04 -0.08 0.05 -0.07 0.04 -0.04 0.14 -0.06 0.04 69 6 -0.09 0.04 0.08 0.04 -0.05 -0.07 -0.02 0.14 0.14 70 1 0.20 0.10 -0.07 -0.04 -0.03 0.04 -0.08 -0.07 -0.02 71 1 -0.13 0.16 -0.03 -0.05 -0.01 0.02 0.29 -0.10 -0.03 72 1 0.08 -0.34 0.10 -0.06 0.17 -0.06 0.07 -0.13 0.06 73 1 -0.08 0.04 0.09 0.08 -0.08 -0.09 -0.05 0.19 0.19 74 1 0.20 0.00 0.11 -0.01 0.00 -0.02 -0.23 0.00 -0.12 75 8 0.06 -0.09 0.03 -0.02 0.02 -0.01 0.01 0.03 -0.01 76 8 -0.02 0.00 0.05 0.01 0.00 -0.03 -0.02 0.01 0.08 77 1 0.15 -0.05 -0.46 -0.09 0.03 0.25 0.11 -0.04 -0.28 78 8 0.07 -0.08 -0.01 0.01 -0.01 -0.01 -0.10 0.10 0.03 79 1 -0.11 0.09 -0.06 0.02 -0.01 -0.01 0.00 -0.03 0.07 80 8 -0.01 -0.01 -0.01 0.04 0.02 0.02 -0.09 -0.04 -0.03 81 1 0.04 0.04 0.01 -0.08 -0.05 -0.06 0.18 0.12 0.16 82 6 -0.02 0.00 0.03 0.00 0.00 -0.02 0.03 0.00 0.01 83 8 0.02 0.00 -0.01 -0.02 0.01 0.01 0.04 -0.03 -0.01 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 85 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.02 0.01 86 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.01 87 1 0.03 -0.03 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 88 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 0.00 89 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 90 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 91 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 92 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1119.6493 1127.1954 1133.5404 Red. masses -- 3.3188 3.0596 4.2763 Frc consts -- 2.4513 2.2904 3.2373 IR Inten -- 53.1200 158.0768 48.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 2 6 0.01 0.06 -0.04 -0.01 -0.01 0.02 -0.01 0.01 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.04 -0.02 0.00 -0.02 0.00 4 6 -0.01 0.01 -0.01 0.02 0.01 0.02 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 -0.05 0.11 0.05 -0.08 -0.06 -0.01 -0.03 0.02 7 1 -0.04 0.05 -0.12 0.04 0.02 0.06 -0.02 0.01 -0.05 8 1 0.08 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 9 1 0.05 0.06 -0.10 0.01 -0.01 -0.02 0.01 0.01 0.02 10 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 11 8 0.01 -0.05 0.01 -0.01 0.03 0.02 0.00 0.00 0.01 12 8 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 13 1 0.02 -0.03 -0.01 -0.01 0.09 0.01 0.00 0.02 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.01 -0.07 0.01 -0.01 0.07 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 21 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 22 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 23 6 0.01 -0.04 -0.04 0.12 0.01 0.14 -0.01 -0.01 0.00 24 6 -0.01 -0.01 -0.07 0.06 0.00 -0.04 -0.01 0.01 0.00 25 6 -0.14 0.10 0.08 0.04 -0.03 0.08 0.01 -0.02 -0.02 26 6 0.22 -0.01 -0.02 0.05 0.16 -0.12 0.01 0.00 0.01 27 6 -0.06 0.13 0.03 -0.03 -0.16 0.00 0.00 0.01 -0.01 28 1 -0.10 -0.26 0.02 0.37 0.25 0.12 -0.02 -0.03 0.00 29 1 -0.35 0.15 0.04 -0.26 0.04 0.04 0.01 -0.02 -0.02 30 1 0.50 -0.14 0.06 -0.03 0.33 -0.17 0.00 -0.01 0.01 31 1 -0.06 0.13 0.03 -0.11 -0.33 0.05 0.00 0.01 -0.01 32 1 0.01 -0.02 -0.06 -0.01 0.25 -0.09 0.00 -0.01 0.01 33 8 0.02 -0.01 0.03 -0.08 0.00 -0.07 0.01 0.00 0.00 34 8 0.00 0.00 0.03 -0.05 -0.01 0.04 0.01 0.00 -0.01 35 8 0.05 -0.05 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 36 1 0.03 0.03 0.05 0.07 -0.11 -0.22 -0.01 0.01 0.02 37 8 -0.08 -0.06 0.04 -0.09 -0.03 0.07 0.00 0.00 0.00 38 1 -0.32 -0.12 0.18 0.22 0.03 -0.11 0.01 0.00 0.00 39 6 -0.04 -0.01 0.03 0.01 -0.03 -0.04 0.00 0.00 0.00 40 8 0.01 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 42 6 -0.03 -0.07 -0.05 0.00 -0.04 -0.02 0.02 0.03 0.04 43 6 -0.03 0.03 -0.02 -0.04 0.01 0.00 -0.02 -0.07 0.00 44 6 0.03 -0.02 -0.02 0.05 -0.01 -0.04 -0.01 0.03 0.01 45 6 0.03 0.04 0.00 0.02 0.02 0.02 -0.01 0.00 0.00 46 6 0.02 0.05 -0.04 0.01 0.02 -0.04 -0.02 -0.03 0.01 47 1 -0.02 -0.14 -0.01 -0.01 -0.11 0.01 0.02 0.08 0.02 48 1 0.01 -0.04 -0.04 0.06 -0.03 -0.06 -0.04 0.00 -0.01 49 1 0.03 -0.01 0.01 0.00 -0.03 0.02 0.05 0.02 0.02 50 1 0.00 0.01 -0.02 0.02 0.06 -0.06 -0.02 0.01 0.01 51 1 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.02 0.01 0.02 52 8 0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 -0.04 53 8 0.01 0.01 0.02 0.02 0.01 0.01 0.03 0.02 -0.01 54 8 -0.02 0.00 0.01 -0.03 -0.01 0.02 0.01 0.00 0.00 55 1 -0.03 -0.01 0.03 -0.04 -0.01 0.03 0.05 0.01 -0.06 56 8 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 57 1 0.05 0.02 -0.01 0.03 0.02 -0.02 -0.03 -0.02 0.02 58 6 -0.02 0.00 0.01 -0.01 0.03 0.01 0.00 -0.03 0.00 59 8 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 62 1 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 63 1 0.02 0.00 0.01 -0.03 0.00 0.00 0.04 0.00 0.00 64 1 -0.05 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 65 6 0.02 0.03 -0.01 0.00 0.01 0.00 -0.04 0.14 -0.04 66 6 0.00 0.02 0.03 0.00 0.00 0.01 0.00 0.04 0.16 67 6 -0.06 0.03 0.01 -0.02 0.01 0.00 -0.12 -0.07 0.02 68 6 -0.02 0.01 -0.01 0.01 0.00 0.01 0.30 0.16 0.02 69 6 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.11 0.02 70 1 0.04 0.03 0.00 0.00 0.02 -0.01 -0.16 0.30 -0.06 71 1 -0.08 0.03 0.00 -0.03 0.00 0.00 -0.26 -0.26 0.06 72 1 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.31 0.25 -0.01 73 1 -0.01 -0.03 -0.02 -0.03 0.00 0.00 -0.40 0.03 0.12 74 1 0.07 0.00 0.04 0.03 0.00 0.03 0.11 -0.01 0.17 75 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.03 -0.06 0.02 76 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.02 -0.01 -0.08 77 1 -0.02 0.00 0.03 0.00 0.00 0.00 -0.05 0.00 0.12 78 8 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 79 1 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 0.01 -0.01 80 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.17 -0.07 -0.06 81 1 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 -0.03 0.05 0.02 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.02 83 8 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 85 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.03 87 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.10 -0.10 -0.03 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 89 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 90 1 -0.01 0.03 -0.01 -0.01 0.06 -0.01 0.00 0.00 0.00 91 1 0.00 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 92 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1134.7174 1146.7645 1154.8708 Red. masses -- 4.2991 4.6043 3.7844 Frc consts -- 3.2614 3.5675 2.9738 IR Inten -- 183.8353 8.8667 99.2708 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.13 0.02 0.00 0.02 0.02 0.01 0.01 2 6 0.05 -0.08 0.01 0.00 -0.01 0.00 0.07 0.03 -0.06 3 6 0.01 0.16 0.04 0.00 0.00 0.00 -0.03 0.12 0.03 4 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 -0.02 -0.01 -0.05 5 6 0.03 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.02 6 1 0.03 0.29 -0.12 0.01 0.01 -0.02 -0.08 0.23 0.02 7 1 0.08 -0.12 0.29 0.01 -0.01 0.04 -0.01 -0.06 0.04 8 1 -0.34 -0.02 0.01 -0.05 0.00 0.00 0.01 -0.01 0.02 9 1 -0.16 -0.09 -0.13 -0.01 -0.01 -0.03 0.09 0.03 -0.12 10 8 -0.03 0.01 -0.07 0.00 0.00 -0.01 -0.03 -0.01 -0.01 11 8 0.01 0.02 -0.09 0.00 0.01 0.00 0.01 -0.04 0.03 12 8 -0.01 -0.10 0.00 0.00 0.00 0.00 -0.01 -0.07 0.01 13 1 0.00 -0.17 -0.02 0.00 0.00 0.00 0.01 -0.19 -0.02 14 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.01 -0.07 0.03 0.00 0.00 0.00 0.00 -0.07 0.02 16 6 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.12 -0.10 0.01 0.02 -0.01 0.00 0.00 0.00 18 8 -0.04 -0.04 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 -0.07 -0.10 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 20 1 0.08 0.10 0.04 0.02 0.02 0.01 0.00 -0.01 0.00 21 1 -0.09 -0.26 0.17 -0.02 -0.05 0.03 0.00 0.00 0.00 22 1 0.11 0.18 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 23 6 0.03 0.05 -0.02 0.03 0.01 0.02 0.18 0.02 0.12 24 6 0.05 -0.09 -0.03 -0.05 -0.06 0.03 0.06 0.01 0.07 25 6 -0.04 0.14 0.15 0.03 0.05 0.03 -0.01 -0.06 -0.15 26 6 -0.11 -0.04 -0.04 -0.03 0.01 -0.02 0.07 -0.08 0.11 27 6 -0.02 -0.03 0.12 0.00 -0.03 0.02 -0.12 0.06 -0.01 28 1 -0.01 0.14 -0.07 0.03 0.05 0.00 0.22 0.10 0.10 29 1 -0.01 0.16 0.17 -0.02 0.04 0.01 -0.03 -0.12 -0.18 30 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.08 0.07 0.07 31 1 0.03 -0.07 0.06 0.00 -0.02 0.02 -0.07 0.16 -0.03 32 1 0.05 0.02 -0.04 -0.04 0.01 0.02 0.02 0.19 0.03 33 8 -0.02 0.01 0.00 -0.01 0.03 -0.03 -0.10 0.01 -0.11 34 8 -0.06 0.01 0.03 0.00 0.00 -0.01 0.01 -0.01 -0.01 35 8 0.06 -0.06 -0.07 0.01 -0.02 -0.01 -0.04 0.03 0.04 36 1 0.07 -0.06 -0.09 0.04 -0.03 -0.07 -0.08 0.14 0.19 37 8 0.05 0.02 -0.02 0.00 0.00 0.00 0.03 0.00 -0.03 38 1 -0.11 -0.01 0.06 0.01 0.01 -0.01 -0.39 -0.09 0.22 39 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.05 -0.01 40 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 42 6 0.01 0.01 0.02 -0.11 -0.12 -0.18 0.01 -0.02 0.00 43 6 -0.03 -0.01 0.01 0.12 0.00 -0.06 0.04 0.08 0.03 44 6 0.04 0.01 -0.04 -0.17 -0.03 0.20 0.04 -0.01 -0.04 45 6 0.02 0.01 0.01 -0.06 0.02 -0.13 0.02 0.00 0.03 46 6 0.00 0.01 -0.03 0.14 0.03 0.05 -0.02 0.01 -0.01 47 1 0.02 0.01 0.03 -0.14 -0.22 -0.17 0.00 -0.12 0.03 48 1 0.05 -0.03 -0.07 -0.34 0.08 0.35 0.09 -0.03 -0.07 49 1 0.02 -0.02 0.02 0.00 0.06 -0.11 -0.09 0.03 -0.04 50 1 -0.03 0.01 -0.01 0.20 -0.08 0.03 -0.01 0.01 -0.01 51 1 -0.04 0.01 0.00 0.20 -0.14 0.00 0.06 0.10 0.06 52 8 -0.01 0.00 -0.02 0.04 0.04 0.15 0.00 -0.02 0.01 53 8 0.02 0.01 0.01 -0.08 -0.02 -0.07 -0.05 -0.03 -0.05 54 8 -0.02 -0.01 0.02 0.10 0.05 -0.08 -0.02 -0.01 0.02 55 1 -0.01 0.00 0.00 0.17 0.02 -0.14 -0.06 -0.01 0.06 56 8 -0.01 -0.01 0.00 -0.02 -0.02 0.04 0.01 0.00 -0.01 57 1 -0.01 -0.01 0.00 0.17 0.12 -0.07 -0.05 -0.05 0.03 58 6 0.00 -0.01 0.00 0.00 0.04 0.01 -0.01 0.07 0.00 59 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 60 8 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 -0.02 0.01 62 1 0.01 0.00 0.00 0.06 0.01 0.00 -0.10 0.03 -0.02 63 1 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.15 0.00 -0.04 64 1 0.00 0.00 0.00 -0.10 -0.05 0.03 0.15 0.07 -0.01 65 6 -0.01 0.01 -0.01 0.01 0.05 -0.02 0.00 0.03 -0.01 66 6 0.00 0.00 0.02 -0.04 0.05 -0.05 -0.02 0.02 -0.03 67 6 -0.01 -0.01 0.00 0.06 -0.06 0.02 0.04 -0.03 0.01 68 6 0.03 0.01 0.00 0.06 0.03 -0.01 0.03 0.01 -0.01 69 6 0.00 -0.01 0.00 -0.01 0.01 0.05 -0.01 0.00 0.03 70 1 -0.01 0.03 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.01 71 1 -0.02 -0.02 0.00 0.05 -0.09 0.03 0.04 -0.04 0.01 72 1 0.06 0.00 0.00 0.00 0.17 -0.04 0.02 0.07 -0.02 73 1 -0.06 0.01 0.01 0.01 0.03 0.07 -0.03 0.00 0.01 74 1 0.02 0.00 0.03 -0.10 0.00 -0.13 -0.06 -0.01 -0.08 75 8 0.00 0.00 0.00 0.01 -0.06 0.02 0.01 -0.03 0.01 76 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 77 1 -0.01 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.01 78 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.02 0.02 0.01 79 1 0.01 0.00 0.00 -0.04 0.04 0.01 -0.02 0.02 0.01 80 8 -0.02 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 81 1 -0.04 -0.02 -0.01 0.08 0.05 0.06 0.01 0.01 0.02 82 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 87 1 0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 88 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 89 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 90 1 0.01 -0.03 0.01 0.00 0.01 0.00 -0.02 0.09 -0.03 91 1 0.01 0.02 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 92 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1161.9981 1162.4956 1171.3628 Red. masses -- 2.7436 3.6045 1.5992 Frc consts -- 2.1827 2.8700 1.2928 IR Inten -- 81.9228 222.4781 80.2102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.03 -0.01 -0.04 0.00 0.00 0.00 2 6 0.08 -0.04 -0.02 0.02 -0.04 0.02 0.01 0.00 -0.01 3 6 -0.04 0.19 0.03 -0.01 0.09 0.01 0.00 0.01 0.00 4 6 0.00 -0.01 -0.09 0.00 -0.01 -0.04 0.00 0.00 -0.01 5 6 0.04 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.19 0.37 0.10 -0.10 0.16 0.07 -0.01 0.02 0.00 7 1 -0.06 -0.09 -0.09 -0.04 -0.03 -0.08 0.00 -0.01 0.00 8 1 0.29 0.01 0.02 0.19 0.01 0.01 0.01 0.00 0.00 9 1 0.13 -0.04 -0.03 0.04 -0.04 0.04 0.02 0.00 -0.02 10 8 -0.01 0.00 0.05 0.01 0.01 0.04 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 -0.01 0.02 -0.02 0.00 0.00 0.01 12 8 -0.01 -0.11 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 13 1 0.02 -0.19 -0.01 0.01 -0.06 0.00 0.00 -0.01 0.00 14 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 -0.09 0.03 0.00 -0.04 0.01 0.00 -0.01 0.00 16 6 -0.04 0.02 -0.06 -0.02 0.01 -0.04 0.00 0.00 0.00 17 8 -0.01 -0.07 0.03 -0.01 -0.05 0.03 0.00 0.00 0.00 18 8 0.02 0.02 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 19 6 0.04 0.07 0.05 0.03 0.05 0.03 0.00 0.00 0.00 20 1 -0.17 -0.28 0.02 -0.12 -0.19 0.01 -0.01 0.00 0.00 21 1 0.14 0.31 -0.25 0.10 0.22 -0.18 0.00 0.01 -0.01 22 1 -0.09 -0.24 -0.04 -0.07 -0.17 -0.03 0.00 -0.01 0.00 23 6 0.00 0.00 0.01 -0.10 -0.01 -0.07 0.03 0.00 0.02 24 6 0.01 -0.01 -0.01 0.00 0.03 -0.05 0.00 -0.01 0.01 25 6 0.00 0.01 0.02 -0.01 0.01 0.07 0.01 0.00 -0.01 26 6 -0.01 0.02 -0.02 -0.03 0.03 -0.05 0.01 0.00 0.01 27 6 0.01 -0.02 0.00 0.06 -0.02 0.01 -0.01 -0.01 0.00 28 1 0.03 0.03 0.01 -0.10 -0.04 -0.05 0.04 0.01 0.02 29 1 -0.04 0.02 0.02 0.05 0.05 0.11 -0.03 -0.01 -0.02 30 1 -0.02 0.05 -0.03 -0.06 0.01 -0.05 0.02 0.02 0.00 31 1 -0.02 -0.07 0.02 0.01 -0.12 0.03 0.00 0.01 0.00 32 1 0.02 0.01 -0.01 0.00 -0.08 -0.03 0.00 0.03 0.00 33 8 0.00 0.00 0.00 0.06 -0.03 0.07 -0.02 0.01 -0.02 34 8 -0.02 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 -0.01 35 8 0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 36 1 0.02 -0.02 -0.05 0.02 -0.06 -0.06 0.00 0.01 0.00 37 8 -0.01 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 38 1 0.04 0.01 -0.02 0.19 0.05 -0.11 -0.04 -0.01 0.02 39 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 42 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.05 -0.01 43 6 -0.03 -0.07 -0.03 0.06 0.14 0.05 -0.02 -0.01 -0.01 44 6 -0.04 0.01 0.05 0.08 -0.02 -0.09 0.00 0.00 -0.01 45 6 -0.01 0.02 -0.03 0.02 -0.02 0.05 0.00 -0.02 0.01 46 6 0.02 -0.01 0.01 -0.01 0.02 -0.04 -0.01 0.01 0.01 47 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.19 -0.08 48 1 -0.12 0.02 0.08 0.21 -0.05 -0.14 0.02 0.03 0.01 49 1 0.07 0.04 0.00 -0.11 -0.12 0.00 -0.01 0.01 0.00 50 1 0.03 0.00 0.00 -0.01 -0.01 -0.04 -0.07 -0.02 0.05 51 1 -0.04 -0.11 -0.06 0.09 0.19 0.10 -0.02 0.02 0.00 52 8 0.00 0.02 0.00 0.01 -0.04 0.03 0.00 -0.01 0.00 53 8 0.03 0.02 0.03 -0.07 -0.04 -0.05 0.02 0.01 0.03 54 8 0.03 0.01 -0.02 -0.05 -0.02 0.03 0.00 0.00 0.00 55 1 0.07 0.01 -0.07 -0.13 -0.01 0.12 -0.02 0.00 0.02 56 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 57 1 0.02 0.01 0.00 0.02 0.03 -0.03 -0.04 -0.03 0.02 58 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.02 -0.11 0.00 59 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.05 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 6 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.03 0.07 -0.09 62 1 0.03 -0.01 0.01 -0.05 0.02 -0.01 0.60 0.05 0.10 63 1 0.05 0.00 0.01 -0.10 0.00 -0.02 0.18 -0.10 0.22 64 1 -0.06 -0.03 0.01 0.08 0.04 0.00 -0.56 -0.22 0.15 65 6 -0.02 -0.06 0.02 0.04 0.11 -0.04 0.03 0.04 -0.01 66 6 0.04 -0.04 0.05 -0.07 0.08 -0.09 -0.02 0.03 -0.03 67 6 -0.05 0.05 -0.02 0.09 -0.08 0.03 0.02 -0.02 0.01 68 6 -0.01 -0.02 0.01 0.02 0.04 -0.02 -0.02 0.01 -0.01 69 6 0.02 0.01 0.00 -0.03 -0.03 0.01 -0.01 -0.02 -0.04 70 1 -0.06 -0.04 0.02 0.10 0.07 -0.03 0.04 0.01 -0.01 71 1 -0.08 0.04 -0.02 0.13 -0.07 0.03 0.07 0.00 0.00 72 1 -0.03 -0.09 0.03 0.02 0.18 -0.05 0.01 0.02 -0.01 73 1 0.04 0.02 0.02 -0.07 -0.04 -0.04 -0.01 -0.02 -0.03 74 1 0.09 0.02 0.15 -0.15 -0.03 -0.26 -0.05 -0.02 -0.10 75 8 -0.01 0.06 -0.03 0.02 -0.11 0.05 0.00 -0.04 0.02 76 8 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.02 77 1 0.00 -0.01 -0.03 0.00 0.01 0.04 -0.01 0.01 0.04 78 8 0.02 -0.03 -0.01 -0.03 0.04 0.01 -0.01 0.01 0.00 79 1 0.02 -0.03 -0.01 -0.04 0.05 0.01 0.01 0.00 0.01 80 8 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 81 1 0.04 0.04 0.01 -0.04 -0.03 -0.01 -0.07 -0.05 -0.04 82 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 86 1 0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 87 1 -0.02 0.01 0.01 0.03 -0.03 -0.01 0.01 -0.01 -0.01 88 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.02 -0.01 91 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 92 1 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1175.9227 1179.4029 1180.2972 Red. masses -- 3.2061 1.2768 1.3667 Frc consts -- 2.6121 1.0464 1.1218 IR Inten -- 163.6549 4.0858 56.0771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.03 2 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.03 0.01 -0.02 3 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.02 0.03 0.01 0.01 -0.01 -0.01 -0.07 0.10 0.05 7 1 0.00 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.04 -0.06 8 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.13 0.01 0.01 9 1 0.03 0.01 -0.02 -0.01 0.00 0.01 0.08 0.01 -0.02 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 8 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 13 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.04 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.07 -0.07 -0.08 20 1 0.00 0.03 -0.02 -0.03 -0.08 0.03 0.18 0.65 -0.29 21 1 -0.01 0.01 0.00 0.04 0.02 -0.04 -0.30 -0.15 0.25 22 1 -0.01 -0.02 0.02 0.02 0.01 -0.04 -0.19 -0.11 0.36 23 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 24 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 27 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 28 1 0.03 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 29 1 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 31 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 -0.01 0.03 32 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 33 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.09 0.02 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.05 0.00 -0.04 0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.10 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.17 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.14 0.07 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 -0.14 -0.16 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 52 8 -0.02 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.10 0.06 0.13 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.10 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 56 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 58 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.47 -0.14 -0.08 -0.01 0.00 0.00 0.02 0.01 0.00 63 1 0.16 0.12 -0.16 0.01 0.00 0.00 -0.01 -0.01 0.01 64 1 0.31 0.08 -0.17 0.01 0.00 0.00 -0.01 0.00 0.01 65 6 0.08 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.06 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.06 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.07 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.02 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.15 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.18 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 72 1 0.01 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 73 1 -0.04 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 74 1 -0.09 -0.04 -0.24 0.00 0.00 0.00 0.00 0.00 0.01 75 8 0.01 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 78 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.20 -0.14 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.10 0.00 0.09 -0.01 0.00 0.01 90 1 0.00 0.02 0.00 0.21 -0.02 -0.19 0.03 -0.01 -0.03 91 1 -0.01 -0.01 0.00 0.27 -0.60 0.06 0.04 -0.09 0.01 92 1 0.00 -0.01 0.00 -0.02 0.61 -0.27 0.00 0.08 -0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1182.4057 1185.8136 1193.1665 Red. masses -- 1.2761 1.6890 2.0400 Frc consts -- 1.0512 1.3993 1.7111 IR Inten -- 2.5267 42.1357 130.6732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.07 -0.11 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.14 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.08 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.15 0.07 -0.20 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 0.14 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 -0.04 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.12 -0.18 0.23 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.33 0.16 22 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.29 0.47 -0.26 23 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.04 -0.03 -0.01 24 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 0.02 -0.01 25 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.02 0.00 26 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.03 -0.01 27 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.04 -0.08 28 1 0.00 0.00 0.00 0.03 0.00 0.01 0.01 -0.05 0.02 29 1 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.05 -0.02 -0.02 30 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 -0.18 0.04 31 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 0.05 0.11 32 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 -0.02 -0.01 33 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 0.00 0.02 34 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.07 -0.17 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.03 0.05 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 47 1 0.00 -0.01 0.00 -0.06 0.20 -0.15 0.00 -0.01 0.01 48 1 0.00 0.00 0.00 0.10 0.06 0.04 0.01 0.00 0.00 49 1 0.00 0.00 0.00 -0.08 -0.03 -0.02 0.00 -0.01 0.01 50 1 0.00 0.00 0.00 -0.08 -0.07 0.07 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.06 0.06 0.05 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.07 -0.01 0.08 -0.01 0.00 0.01 56 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 58 6 0.00 0.01 0.00 0.02 -0.14 0.00 0.00 0.01 0.00 59 8 0.00 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.05 0.06 0.09 0.00 0.00 0.00 62 1 0.02 0.01 0.00 -0.41 -0.31 -0.08 0.01 0.01 0.00 63 1 -0.02 -0.01 0.01 0.65 0.18 -0.13 -0.03 -0.01 0.01 64 1 0.00 0.00 0.01 0.01 -0.12 -0.22 0.00 0.00 0.01 65 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 71 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 73 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 74 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 75 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.03 0.02 0.02 -0.02 -0.02 0.00 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 8 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.02 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.50 0.45 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 87 1 -0.05 0.02 -0.28 -0.01 0.01 -0.01 0.00 0.00 0.00 88 1 0.44 -0.42 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.00 92 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1202.5521 1205.9427 1218.3277 Red. masses -- 1.7733 4.0476 1.4728 Frc consts -- 1.5109 3.4682 1.2880 IR Inten -- 37.5183 202.1915 3.3312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.06 0.05 0.01 0.03 0.00 0.00 0.00 2 6 -0.01 -0.05 0.08 -0.01 0.04 -0.05 0.00 0.00 0.00 3 6 -0.02 0.02 -0.02 0.01 -0.03 0.01 0.00 0.00 0.00 4 6 0.03 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 6 1 -0.15 -0.03 0.22 0.14 0.00 -0.20 0.00 0.00 0.00 7 1 -0.18 -0.08 -0.27 0.12 0.05 0.18 0.00 0.00 0.00 8 1 0.40 0.05 -0.02 -0.30 -0.03 0.02 0.00 0.00 0.00 9 1 0.02 -0.05 0.23 -0.05 0.03 -0.09 0.00 0.00 0.00 10 8 0.02 0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 11 8 0.01 0.03 -0.08 0.00 -0.03 0.05 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.01 0.13 0.03 0.00 -0.13 -0.04 0.00 0.00 0.00 14 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.16 -0.02 0.00 -0.07 0.01 0.00 0.00 0.00 16 6 0.04 -0.01 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.02 -0.01 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 -0.06 0.02 -0.06 0.02 -0.01 0.03 0.00 0.00 0.00 20 1 0.16 -0.01 0.15 -0.07 -0.01 -0.05 0.00 0.00 0.00 21 1 0.00 -0.33 0.20 0.00 0.13 -0.09 0.00 0.00 0.00 22 1 0.20 0.38 -0.14 -0.07 -0.14 0.04 0.00 0.00 0.00 23 6 0.01 0.01 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 24 6 0.08 0.01 -0.01 0.30 0.11 -0.05 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.01 -0.06 -0.11 -0.06 0.00 0.00 0.00 26 6 -0.01 -0.02 0.00 0.02 -0.03 0.03 0.00 0.00 0.00 27 6 -0.02 0.03 0.03 0.03 0.04 -0.05 0.00 0.00 0.00 28 1 -0.01 0.04 -0.02 -0.09 -0.03 -0.04 -0.01 0.02 -0.01 29 1 0.04 -0.01 0.02 0.08 -0.09 0.00 0.01 0.00 0.00 30 1 -0.04 0.13 -0.04 -0.19 -0.02 -0.01 -0.01 0.00 0.00 31 1 0.05 -0.07 -0.07 -0.10 0.01 0.06 0.00 -0.01 0.00 32 1 0.08 0.02 0.00 0.19 0.05 -0.05 0.00 0.00 0.00 33 8 -0.01 -0.02 0.00 0.01 -0.07 0.06 0.00 0.00 0.00 34 8 -0.07 0.01 0.03 -0.23 0.03 0.10 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 36 1 -0.01 0.03 0.03 -0.04 0.14 0.15 0.00 0.00 0.00 37 8 0.02 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 38 1 -0.15 -0.04 0.08 0.12 0.03 -0.07 0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.06 0.02 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 -0.02 41 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 42 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.04 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 46 6 0.02 0.00 -0.02 0.07 0.01 -0.07 0.00 0.00 0.00 47 1 -0.01 0.02 -0.02 -0.02 0.03 -0.06 0.00 0.00 0.00 48 1 -0.03 -0.01 0.00 -0.12 -0.03 0.01 -0.01 0.00 0.00 49 1 0.00 0.02 -0.01 -0.02 0.08 -0.05 0.00 0.00 0.00 50 1 0.02 0.00 -0.02 0.10 0.00 -0.09 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 1 0.02 0.00 -0.02 0.06 0.01 -0.07 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 57 1 -0.01 -0.02 0.01 -0.06 -0.06 0.05 0.00 0.00 0.00 58 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.01 -0.02 0.05 0.02 0.00 0.00 0.00 62 1 -0.02 -0.04 -0.01 -0.07 -0.14 -0.02 0.00 0.00 0.00 63 1 0.09 0.02 0.00 0.31 0.06 0.00 0.00 0.00 0.00 64 1 -0.04 -0.03 -0.02 -0.15 -0.12 -0.06 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 68 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 -0.11 0.01 71 1 0.01 0.00 0.00 0.01 0.02 -0.01 0.05 0.04 -0.01 72 1 -0.01 0.00 0.00 0.06 -0.01 0.00 0.01 -0.03 0.01 73 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 74 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.02 -0.05 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.00 0.00 0.01 -0.01 0.01 0.04 -0.03 0.01 0.09 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.04 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 0.01 -0.06 -0.03 -0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.11 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 -0.04 0.18 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 -0.46 -0.11 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.02 -0.03 89 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 0.01 0.03 90 1 0.00 -0.02 0.01 0.03 -0.15 0.05 -0.03 0.17 -0.04 91 1 0.00 0.02 0.00 0.04 0.07 0.01 -0.05 -0.10 -0.02 92 1 0.00 0.01 0.01 0.01 0.05 0.05 -0.02 -0.10 -0.06 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1218.4092 1224.3533 1242.2352 Red. masses -- 1.4893 1.2514 1.2078 Frc consts -- 1.3026 1.1053 1.0981 IR Inten -- 7.1612 49.1258 44.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 25 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 27 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 0.07 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.03 0.00 0.01 0.00 0.00 0.00 0.11 -0.04 0.02 30 1 -0.03 -0.02 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 31 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 32 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 33 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.04 0.09 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 39 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.07 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 47 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.06 48 1 -0.01 -0.01 0.00 0.02 0.02 0.02 0.29 0.37 0.33 49 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.22 0.36 -0.22 50 1 0.01 0.00 -0.01 0.00 -0.03 0.01 0.12 -0.25 -0.08 51 1 0.00 0.00 0.00 0.01 0.00 0.01 0.06 -0.08 0.07 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 53 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 55 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.22 -0.02 0.26 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 57 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.25 -0.21 0.14 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 62 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.05 0.01 63 1 0.01 0.00 0.00 -0.04 0.00 -0.01 -0.09 -0.02 -0.01 64 1 -0.01 0.00 0.00 0.03 0.02 0.00 0.08 0.06 0.01 65 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.06 0.07 -0.02 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.05 -0.03 0.05 -0.01 0.02 -0.01 69 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.01 0.00 70 1 -0.02 0.03 0.00 0.05 -0.01 0.00 -0.08 0.04 -0.01 71 1 -0.01 -0.01 0.00 0.32 0.28 -0.07 0.02 -0.06 0.02 72 1 0.00 0.01 0.00 0.20 -0.07 0.04 0.01 -0.10 0.01 73 1 0.00 0.00 0.01 0.07 0.00 0.02 -0.05 0.01 0.03 74 1 0.01 0.01 0.01 -0.35 -0.15 -0.32 0.02 0.00 0.01 75 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 77 1 0.01 0.00 -0.02 -0.18 0.08 0.58 0.01 -0.01 -0.03 78 8 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 79 1 -0.01 0.01 0.00 0.20 -0.16 0.02 0.05 -0.04 0.01 80 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.10 -0.04 -0.06 -0.04 -0.03 -0.02 82 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 83 8 0.01 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 84 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.02 -0.03 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 86 1 0.10 0.01 -0.05 0.06 0.00 -0.02 -0.02 0.00 0.00 87 1 -0.13 0.12 0.03 -0.07 0.06 0.02 0.00 0.00 0.00 88 1 0.11 0.01 0.01 0.06 0.01 0.00 -0.02 0.00 0.00 89 6 0.09 0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.13 0.66 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.21 -0.40 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.06 -0.38 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1244.6704 1249.0358 1249.9580 Red. masses -- 1.1597 1.2554 1.3189 Frc consts -- 1.0585 1.1539 1.2141 IR Inten -- 30.7909 77.6308 67.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.01 -0.03 -0.03 -0.01 -0.02 2 6 -0.02 0.00 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 3 6 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 4 6 -0.01 0.06 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 -0.03 0.01 0.00 0.03 0.02 0.00 0.01 0.01 6 1 0.18 0.14 -0.42 0.15 0.12 -0.34 0.09 0.07 -0.19 7 1 -0.27 -0.23 -0.08 0.37 0.33 0.14 0.20 0.18 0.08 8 1 0.05 0.03 0.01 0.03 -0.02 0.02 0.03 -0.01 0.01 9 1 -0.06 -0.01 -0.07 -0.07 -0.02 0.01 -0.03 -0.01 0.01 10 8 0.00 0.01 0.01 0.02 0.01 0.03 0.01 0.01 0.01 11 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 8 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 0.01 0.01 13 1 0.04 -0.44 -0.11 0.02 -0.31 -0.07 0.01 -0.18 -0.04 14 8 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 1 -0.06 0.60 -0.07 0.03 -0.37 0.05 0.02 -0.20 0.03 16 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.01 -0.02 0.04 0.01 -0.01 0.02 18 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 19 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.01 -0.02 20 1 0.00 0.00 0.00 0.07 0.01 0.05 0.04 0.01 0.02 21 1 0.00 0.01 0.00 -0.01 -0.14 0.10 0.00 -0.06 0.05 22 1 -0.01 -0.01 0.00 0.04 0.11 -0.02 0.02 0.06 -0.01 23 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 29 1 -0.02 0.01 0.00 -0.04 0.02 0.00 0.03 0.00 0.01 30 1 0.01 0.12 -0.02 0.00 0.10 -0.02 0.02 0.08 -0.02 31 1 0.03 0.03 -0.02 0.03 0.01 -0.03 0.02 0.01 -0.02 32 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 -0.02 0.02 -0.02 -0.04 0.00 0.01 0.01 37 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.11 -0.03 0.06 -0.10 -0.03 0.06 -0.07 -0.02 0.04 39 6 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.01 0.00 40 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 47 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 48 1 0.01 0.01 0.01 0.02 0.01 0.01 0.02 0.04 0.04 49 1 0.01 -0.02 0.01 0.04 -0.09 0.03 -0.04 0.05 -0.03 50 1 -0.01 -0.01 0.01 -0.03 -0.02 0.03 0.01 -0.05 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 0.02 56 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.02 0.02 -0.01 0.09 0.08 -0.05 -0.05 -0.04 0.03 58 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 59 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 62 1 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.01 63 1 -0.02 0.00 0.00 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 64 1 0.02 0.02 0.00 0.03 0.02 0.00 0.06 0.04 0.01 65 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 66 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 67 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.06 -0.02 68 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.03 69 6 0.00 0.00 0.00 0.03 -0.03 0.01 -0.06 0.05 -0.03 70 1 -0.01 0.00 0.00 -0.11 0.10 -0.02 0.19 -0.18 0.03 71 1 0.00 0.00 0.00 0.11 -0.13 0.04 -0.21 0.26 -0.09 72 1 -0.01 0.00 0.00 -0.13 -0.20 0.04 0.19 0.39 -0.07 73 1 0.00 0.00 0.00 -0.11 0.03 0.05 0.20 -0.06 -0.13 74 1 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.05 0.04 0.02 75 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 77 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.04 78 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 79 1 0.00 0.00 0.00 0.19 -0.17 0.03 -0.37 0.32 -0.06 80 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 81 1 0.01 0.00 0.00 0.09 0.05 0.05 -0.11 -0.06 -0.07 82 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 83 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 92 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1251.7313 1257.1050 1266.6579 Red. masses -- 1.4173 1.6981 1.2025 Frc consts -- 1.3084 1.5811 1.1367 IR Inten -- 7.8468 89.8280 0.7727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.04 0.11 0.02 0.01 -0.04 -0.01 -0.01 0.03 7 1 -0.06 -0.05 -0.02 0.02 0.02 0.00 -0.01 -0.02 0.01 8 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 9 1 0.02 0.01 0.02 -0.01 0.00 0.01 0.03 0.01 -0.03 10 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.10 0.03 0.00 -0.04 -0.01 0.00 0.04 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.00 24 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.02 25 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.01 0.01 26 6 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.05 27 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.02 -0.03 -0.01 28 1 -0.01 -0.03 0.01 0.02 0.04 0.00 0.06 0.11 -0.02 29 1 -0.17 0.03 -0.03 -0.07 0.03 -0.01 0.52 -0.18 0.04 30 1 -0.08 -0.03 0.02 -0.03 0.01 0.00 0.24 0.22 -0.06 31 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 0.04 -0.01 32 1 0.06 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.06 0.02 33 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 34 8 -0.04 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 35 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 36 1 0.05 -0.03 -0.12 0.03 -0.03 -0.07 -0.07 0.20 0.29 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 38 1 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.12 -0.03 0.06 39 6 0.00 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 40 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.02 0.00 0.03 -0.01 0.04 0.00 0.01 0.01 43 6 0.00 0.00 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 44 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 45 6 0.03 0.00 -0.05 0.02 0.01 -0.04 0.00 -0.03 0.01 46 6 0.00 0.03 0.01 -0.02 0.01 0.01 0.00 0.07 -0.01 47 1 -0.02 0.02 -0.02 0.12 -0.25 0.27 0.03 -0.16 0.13 48 1 0.17 0.16 0.13 0.24 0.21 0.16 -0.19 -0.08 -0.05 49 1 0.11 -0.37 0.09 0.07 -0.18 0.03 -0.07 -0.23 0.02 50 1 -0.12 -0.25 0.16 -0.01 -0.23 0.06 -0.05 -0.39 0.13 51 1 0.03 0.00 0.03 0.01 -0.02 0.02 -0.04 0.06 -0.03 52 8 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 53 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 55 1 -0.11 -0.01 0.14 -0.15 -0.02 0.17 0.16 0.02 -0.18 56 8 -0.04 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 -0.01 57 1 0.41 0.33 -0.24 0.25 0.20 -0.15 0.06 0.04 -0.02 58 6 0.01 -0.10 -0.01 -0.04 0.15 0.03 -0.01 -0.02 0.01 59 8 0.00 0.07 0.01 0.00 -0.11 -0.02 0.00 0.01 0.00 60 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 61 6 0.00 -0.06 -0.01 0.00 0.08 0.01 0.00 0.00 0.00 62 1 0.04 0.14 0.03 -0.04 -0.20 -0.04 0.01 0.00 0.00 63 1 -0.21 -0.04 -0.03 0.30 0.06 0.05 0.00 0.00 0.00 64 1 0.22 0.16 0.04 -0.32 -0.24 -0.05 0.01 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 70 1 -0.03 -0.01 0.00 0.02 -0.03 0.01 0.02 -0.01 0.00 71 1 -0.04 0.00 0.00 -0.03 0.03 -0.01 0.01 -0.03 0.01 72 1 0.07 -0.02 -0.01 0.14 -0.01 -0.02 0.00 -0.03 0.00 73 1 0.00 0.01 0.02 0.04 0.01 0.03 0.01 0.01 0.02 74 1 0.01 0.01 0.02 -0.01 0.01 0.01 0.01 0.00 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 0.03 -0.01 -0.05 0.05 -0.01 0.02 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 81 1 -0.09 -0.05 -0.04 -0.15 -0.09 -0.08 -0.01 -0.01 0.00 82 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 83 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 92 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1268.4487 1273.3278 1279.4797 Red. masses -- 1.2004 1.3319 1.3289 Frc consts -- 1.1380 1.2723 1.2817 IR Inten -- 153.3307 48.8292 4.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.05 -0.05 0.12 0.02 0.02 -0.05 7 1 -0.02 -0.02 -0.01 -0.03 -0.06 0.03 0.01 0.02 -0.01 8 1 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.02 0.00 0.00 9 1 -0.02 0.00 -0.03 0.06 0.02 0.03 -0.01 0.00 -0.04 10 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.14 0.03 0.00 -0.04 -0.01 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 16 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.01 0.00 -0.07 -0.05 -0.02 0.01 0.02 0.01 24 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 25 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.01 -0.01 26 6 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.01 0.01 -0.05 27 6 0.00 0.02 0.01 0.03 -0.06 -0.04 0.01 0.02 0.01 28 1 -0.02 -0.04 0.01 0.09 0.23 -0.08 -0.02 0.04 -0.01 29 1 0.03 -0.01 0.00 -0.08 0.01 -0.01 0.53 -0.12 0.06 30 1 -0.05 -0.13 0.02 0.17 0.48 -0.06 0.14 -0.07 -0.01 31 1 -0.05 -0.07 0.04 0.19 0.29 -0.11 -0.09 -0.14 0.06 32 1 0.01 0.02 0.00 0.00 -0.06 0.00 0.07 -0.01 0.04 33 8 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 34 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 36 1 0.00 0.02 0.02 0.01 -0.03 -0.05 -0.06 0.15 0.24 37 8 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 0.02 38 1 0.12 0.03 -0.07 -0.41 -0.11 0.23 0.11 0.03 -0.07 39 6 -0.01 -0.02 0.00 0.03 0.04 0.00 -0.02 -0.06 -0.02 40 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 42 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 43 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 45 6 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.04 -0.03 46 6 0.00 0.02 0.00 0.00 -0.04 0.01 0.01 -0.08 0.04 47 1 0.03 -0.06 0.08 -0.02 0.09 -0.07 -0.05 0.17 -0.16 48 1 0.03 0.04 0.04 0.14 0.05 0.02 0.25 0.05 0.01 49 1 0.00 -0.06 0.00 0.09 0.09 0.01 0.23 0.07 0.08 50 1 -0.01 -0.15 0.04 0.02 0.22 -0.06 -0.08 0.40 -0.01 51 1 -0.02 -0.05 -0.02 0.01 -0.05 0.00 0.02 -0.05 0.02 52 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 53 8 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 55 1 -0.02 0.00 0.02 -0.11 -0.01 0.12 -0.19 -0.02 0.22 56 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 57 1 0.05 0.03 -0.02 0.03 0.03 -0.02 0.15 0.12 -0.08 58 6 -0.01 0.00 0.00 0.01 0.02 -0.01 0.02 0.00 -0.01 59 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 63 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 65 6 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 66 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 68 6 0.00 -0.04 0.06 0.00 -0.02 0.02 0.00 -0.01 0.00 69 6 -0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 70 1 -0.13 0.11 -0.02 -0.07 0.05 -0.01 -0.05 0.02 0.00 71 1 0.03 0.11 -0.04 0.01 0.05 -0.02 -0.01 0.03 -0.01 72 1 -0.42 0.30 0.04 -0.11 0.09 0.01 0.03 0.00 0.00 73 1 -0.20 -0.10 -0.30 -0.09 -0.02 -0.08 -0.03 0.01 0.01 74 1 -0.02 -0.05 -0.06 0.00 -0.02 -0.02 -0.01 0.00 0.00 75 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 0.02 0.10 -0.01 0.01 0.04 0.00 0.00 0.00 78 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.06 0.03 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 80 8 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 0.49 0.29 0.26 0.12 0.08 0.07 -0.04 -0.02 -0.02 82 6 0.02 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.01 83 8 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 91 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.01 92 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.04 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1291.3685 1292.0534 1305.8913 Red. masses -- 1.7056 2.8616 1.2969 Frc consts -- 1.6758 2.8146 1.3031 IR Inten -- 59.5852 310.0723 37.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.01 0.00 -0.01 -0.04 -0.03 0.09 0.00 0.06 -0.05 7 1 -0.01 -0.01 0.00 -0.01 -0.04 0.01 0.03 0.07 -0.04 8 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.12 0.01 -0.01 9 1 -0.01 0.00 -0.03 0.03 0.00 0.03 -0.06 -0.01 -0.16 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 8 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.08 0.02 0.01 -0.03 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 16 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 -0.03 0.01 0.00 0.08 -0.05 0.01 -0.01 -0.02 -0.02 24 6 0.01 0.01 0.00 0.00 -0.02 0.02 0.01 0.02 -0.01 25 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.02 26 6 0.00 -0.01 0.01 0.01 0.03 -0.03 0.03 0.00 0.00 27 6 0.02 0.01 -0.01 -0.05 -0.05 0.02 -0.07 -0.08 0.08 28 1 0.05 0.17 -0.04 -0.16 -0.51 0.11 0.04 0.39 -0.18 29 1 -0.03 0.03 0.01 0.20 -0.13 -0.03 -0.11 -0.14 -0.13 30 1 -0.03 0.04 -0.01 0.17 -0.11 0.02 0.21 -0.31 0.10 31 1 -0.02 0.01 0.02 0.07 -0.02 -0.08 0.29 0.56 -0.10 32 1 0.02 -0.01 0.00 -0.02 0.03 0.00 0.00 -0.05 0.00 33 8 0.01 -0.01 0.01 -0.03 0.02 -0.03 0.00 0.00 0.01 34 8 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 36 1 0.01 -0.01 -0.03 -0.04 0.09 0.14 -0.02 0.05 0.08 37 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.02 0.01 38 1 -0.03 -0.01 0.02 0.11 0.03 -0.07 0.27 0.08 -0.16 39 6 -0.02 -0.09 -0.03 0.06 0.29 0.11 0.02 0.00 -0.02 40 8 0.01 0.04 0.02 -0.05 -0.12 -0.05 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 44 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 47 1 0.01 0.05 0.00 0.03 0.00 0.05 0.01 0.01 0.01 48 1 0.11 0.07 0.04 0.15 0.03 0.00 0.01 0.00 0.00 49 1 0.04 0.03 0.00 0.11 0.02 0.03 0.01 -0.01 0.00 50 1 0.00 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.00 51 1 0.03 -0.01 0.03 0.02 -0.01 0.02 0.00 0.00 0.00 52 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 53 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 -0.06 0.00 0.07 -0.08 -0.01 0.09 0.00 0.00 0.00 56 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 57 1 0.02 0.02 -0.01 0.06 0.05 -0.03 0.01 0.01 -0.01 58 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 59 8 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 64 1 0.02 0.01 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 65 6 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.03 0.02 0.00 0.02 0.01 0.00 0.00 0.00 68 6 0.01 0.07 -0.02 0.01 0.03 -0.01 0.00 0.00 0.00 69 6 -0.05 -0.02 -0.03 -0.03 -0.01 -0.02 -0.01 0.00 0.00 70 1 0.50 -0.31 0.05 0.24 -0.14 0.03 0.00 0.00 0.00 71 1 -0.01 -0.27 0.09 -0.01 -0.12 0.04 0.00 -0.01 0.00 72 1 -0.10 -0.03 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 73 1 0.42 -0.17 -0.13 0.20 -0.08 -0.07 0.02 0.00 0.01 74 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 75 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 -0.01 -0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 78 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.16 -0.15 0.04 0.07 -0.07 0.02 0.00 0.00 0.00 80 8 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 81 1 0.27 0.15 0.15 0.14 0.08 0.08 0.00 0.00 0.00 82 6 -0.13 0.01 0.06 -0.06 0.00 0.03 0.01 0.00 0.00 83 8 0.08 0.01 -0.02 0.04 0.01 -0.01 0.00 0.00 0.00 84 8 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 86 1 0.11 -0.01 -0.01 0.05 0.00 -0.01 -0.01 0.00 0.00 87 1 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 88 1 0.10 0.00 -0.02 0.05 0.00 -0.01 -0.01 0.00 0.00 89 6 0.00 -0.02 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 90 1 -0.01 0.04 -0.02 0.04 -0.12 0.06 0.00 0.00 0.00 91 1 0.01 0.05 0.01 -0.02 -0.15 -0.05 0.00 0.00 0.00 92 1 0.01 0.05 0.00 -0.05 -0.17 -0.01 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1312.0515 1319.5250 1322.6630 Red. masses -- 2.3928 1.3254 1.9142 Frc consts -- 2.4269 1.3597 1.9730 IR Inten -- 352.2387 17.7014 270.5731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.08 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.03 6 1 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.23 0.39 -0.04 7 1 -0.02 -0.04 0.02 0.01 0.02 -0.01 0.14 0.41 -0.28 8 1 -0.04 0.00 0.00 0.01 0.00 0.00 0.43 0.02 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 -0.22 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 -0.01 0.01 -0.02 0.01 0.00 0.01 0.10 -0.02 0.13 17 8 0.01 0.00 0.01 0.00 0.00 -0.01 -0.04 0.04 -0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.06 20 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.08 0.06 -0.08 21 1 -0.01 -0.03 0.03 0.00 0.01 -0.01 0.03 0.23 -0.20 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 28 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.10 -0.01 0.05 29 1 -0.01 0.01 0.01 -0.03 -0.01 -0.02 0.01 0.01 0.01 30 1 -0.02 0.02 -0.01 -0.05 0.02 -0.01 -0.02 0.06 -0.01 31 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.07 0.04 32 1 0.00 0.00 0.00 0.05 -0.01 0.02 -0.02 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.06 -0.02 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 -0.09 -0.05 -0.05 0.01 0.00 0.00 43 6 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 44 6 0.01 0.01 0.00 0.00 0.03 0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.07 0.05 0.01 0.00 0.00 0.00 47 1 0.03 -0.01 0.04 0.44 0.30 0.54 -0.04 -0.03 -0.04 48 1 0.01 -0.04 -0.05 0.26 -0.15 -0.24 0.02 0.00 0.00 49 1 -0.03 -0.01 -0.01 0.20 0.11 0.08 0.01 0.00 0.00 50 1 0.00 0.01 0.00 -0.25 -0.03 0.26 0.03 -0.01 -0.02 51 1 0.01 0.05 0.04 -0.01 -0.03 -0.03 -0.01 0.01 -0.01 52 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 53 8 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 1 0.02 0.00 -0.03 -0.05 0.00 0.06 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 -0.12 -0.10 0.07 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 65 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.02 68 6 0.04 0.06 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 69 6 -0.18 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 70 1 -0.08 0.06 0.03 -0.01 0.01 0.00 0.02 0.02 0.00 71 1 -0.07 -0.23 0.07 -0.02 0.00 0.00 0.05 -0.03 0.02 72 1 0.11 -0.02 -0.02 0.01 -0.02 0.00 -0.04 0.08 -0.01 73 1 0.76 -0.14 0.07 -0.03 0.01 0.01 0.06 -0.04 -0.06 74 1 -0.15 0.08 0.04 -0.01 0.00 -0.01 0.04 0.00 0.02 75 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.03 78 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.11 -0.10 0.02 -0.02 0.01 0.00 0.06 -0.06 0.01 80 8 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.17 0.09 0.09 -0.02 -0.01 -0.01 0.06 0.02 0.05 82 6 0.23 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 83 8 -0.12 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.17 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 87 1 -0.05 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.16 0.02 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1330.8274 1334.1147 1338.5233 Red. masses -- 1.3529 1.2564 1.2436 Frc consts -- 1.4117 1.3176 1.3128 IR Inten -- 38.9909 17.1897 7.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.02 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.08 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 6 1 0.04 -0.06 0.00 0.00 -0.02 0.01 -0.15 0.50 -0.13 7 1 -0.01 -0.05 0.04 0.00 0.00 0.01 -0.08 0.16 -0.26 8 1 -0.04 0.00 0.01 0.02 0.00 0.00 -0.47 -0.04 0.02 9 1 0.01 0.00 0.00 -0.03 0.00 -0.01 0.51 0.04 0.25 10 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 13 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 28 1 0.01 0.00 0.00 0.07 0.00 0.03 -0.14 -0.02 -0.04 29 1 -0.02 -0.01 -0.01 -0.05 -0.02 -0.02 -0.02 -0.02 -0.02 30 1 -0.02 -0.01 0.00 -0.04 -0.01 0.00 0.07 0.00 0.00 31 1 0.01 0.01 0.00 -0.01 0.00 0.01 0.05 0.02 -0.05 32 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.01 0.03 0.03 0.02 0.00 0.00 0.00 43 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 44 6 0.00 0.02 0.01 -0.01 0.04 0.02 0.00 0.00 0.00 45 6 -0.04 0.00 -0.02 -0.08 0.00 -0.05 0.00 0.00 0.00 46 6 0.01 0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 47 1 -0.10 -0.10 -0.09 -0.25 -0.29 -0.24 -0.02 -0.02 -0.02 48 1 0.19 -0.05 -0.12 0.42 -0.12 -0.26 0.02 -0.01 -0.01 49 1 0.15 0.04 0.06 0.33 0.08 0.14 0.02 0.00 0.01 50 1 0.03 -0.13 0.02 0.14 -0.27 -0.02 0.01 -0.02 0.00 51 1 -0.06 0.07 -0.06 -0.17 0.25 -0.15 -0.01 0.02 -0.01 52 8 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 55 1 -0.02 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 56 8 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 57 1 -0.06 -0.05 0.04 -0.12 -0.10 0.07 -0.01 -0.01 0.01 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.01 0.01 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 67 6 -0.09 -0.02 0.10 0.03 0.01 -0.04 0.00 0.00 0.00 68 6 0.03 -0.05 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 69 6 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 70 1 0.07 0.07 -0.01 -0.04 -0.04 0.01 0.00 0.00 0.00 71 1 0.44 0.18 0.05 -0.17 -0.06 -0.02 0.00 0.00 0.00 72 1 0.11 0.41 -0.09 -0.07 -0.16 0.04 0.00 0.00 0.00 73 1 0.02 -0.02 -0.07 -0.01 0.03 0.06 0.00 0.00 0.00 74 1 0.37 0.01 0.12 -0.14 0.00 -0.04 0.00 0.00 0.00 75 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 77 1 0.08 -0.04 -0.27 -0.03 0.01 0.10 0.00 0.00 0.00 78 8 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 79 1 0.28 -0.24 0.04 -0.11 0.09 -0.02 0.00 0.00 0.00 80 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.08 -0.03 -0.05 0.03 0.01 0.02 0.00 0.00 0.00 82 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1348.6231 1349.9979 1361.1552 Red. masses -- 1.4917 1.2607 2.1053 Frc consts -- 1.5985 1.3538 2.2981 IR Inten -- 37.4696 2.9601 74.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 -0.13 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.02 -0.02 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.04 0.04 4 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.04 0.03 -0.06 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.05 6 1 -0.06 0.11 0.00 0.01 -0.01 -0.01 0.31 -0.33 -0.17 7 1 -0.04 0.06 -0.10 -0.01 -0.01 0.01 -0.06 -0.31 0.19 8 1 -0.14 -0.01 0.00 -0.02 0.00 0.00 -0.16 -0.02 0.05 9 1 -0.03 0.00 0.04 0.02 0.00 0.01 0.38 0.00 0.24 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 11 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 15 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.01 -0.26 0.04 16 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.10 -0.02 0.16 17 8 0.01 -0.01 0.03 0.00 0.00 0.00 -0.03 0.03 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.05 20 1 0.02 -0.03 0.02 0.00 0.00 0.00 -0.06 0.11 -0.08 21 1 -0.01 -0.06 0.06 0.00 0.00 0.00 0.02 0.22 -0.20 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.10 0.06 -0.05 23 6 -0.10 -0.08 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 24 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 27 6 0.03 0.09 0.03 0.00 0.01 0.00 -0.01 0.03 0.03 28 1 0.83 0.16 0.25 0.06 0.01 0.02 0.21 0.09 0.04 29 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 -0.06 -0.15 0.02 -0.01 -0.01 0.00 0.00 -0.05 0.00 31 1 -0.15 0.00 0.18 -0.01 0.00 0.01 0.00 0.02 0.02 32 1 0.03 -0.13 0.03 0.00 -0.01 0.00 0.03 -0.03 0.01 33 8 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 0.06 0.01 -0.03 0.01 0.00 0.00 0.08 0.02 -0.04 39 6 0.02 0.06 0.01 0.00 0.00 0.00 0.01 0.01 0.00 40 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.05 0.01 -0.03 0.01 -0.05 0.00 0.02 -0.01 48 1 -0.03 0.01 0.02 -0.06 -0.01 0.02 -0.01 0.00 0.01 49 1 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 50 1 0.00 0.04 -0.01 -0.04 -0.03 0.04 -0.01 0.01 0.01 51 1 0.02 -0.02 0.02 -0.10 -0.08 -0.13 -0.03 0.01 -0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.05 -0.01 0.06 -0.01 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.00 -0.07 -0.09 -0.01 0.01 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.01 67 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 68 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 -0.01 69 6 0.00 0.00 0.00 0.05 0.04 0.00 -0.01 0.01 0.01 70 1 -0.02 -0.05 0.01 0.39 0.75 -0.15 -0.07 -0.10 0.02 71 1 0.02 0.03 0.00 -0.08 -0.06 0.01 -0.04 -0.10 0.02 72 1 0.02 0.01 0.00 0.07 -0.07 -0.01 -0.08 0.02 0.00 73 1 -0.01 0.02 0.04 0.07 -0.15 -0.31 0.00 -0.04 -0.07 74 1 0.02 0.00 0.00 -0.15 0.10 0.03 0.00 -0.03 -0.02 75 8 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.03 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 -0.01 -0.05 -0.03 -0.02 0.04 0.00 0.05 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 92 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1369.5536 1370.3835 1376.4320 Red. masses -- 1.3223 1.3134 1.2671 Frc consts -- 1.4613 1.4533 1.4144 IR Inten -- 18.4625 40.4053 50.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 -0.07 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.01 -0.02 0.00 0.02 -0.02 -0.02 -0.20 0.08 0.20 7 1 0.00 -0.03 0.03 0.00 -0.01 0.00 -0.05 -0.24 0.24 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 9 1 -0.01 -0.01 0.05 0.03 0.00 -0.01 -0.19 -0.02 0.68 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 13 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.04 -0.35 -0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.10 0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 6 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.01 24 6 0.03 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 25 6 0.06 0.01 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 26 6 -0.10 0.06 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 27 6 0.05 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 28 1 0.06 -0.17 0.11 0.01 0.04 -0.02 -0.11 0.16 -0.11 29 1 -0.25 -0.46 -0.38 0.06 0.13 0.09 0.02 0.06 0.03 30 1 0.50 -0.26 0.14 0.10 -0.02 0.02 0.16 0.01 0.00 31 1 -0.15 -0.12 0.17 -0.01 -0.02 0.00 -0.10 0.05 0.12 32 1 -0.11 0.08 -0.06 0.04 0.01 0.00 -0.04 0.02 -0.01 33 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 8 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 35 8 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.03 0.04 0.02 -0.04 -0.06 0.01 -0.03 -0.05 37 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 -0.20 -0.06 0.12 0.02 0.01 -0.01 0.10 0.03 -0.05 39 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.03 0.07 -0.06 0.00 0.00 0.00 43 6 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 44 6 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 46 6 -0.01 0.00 0.00 -0.06 -0.03 0.04 0.00 0.00 0.00 47 1 0.02 0.03 0.02 0.17 -0.16 0.31 0.00 0.01 0.00 48 1 -0.01 -0.01 0.00 0.23 -0.02 -0.11 0.03 0.01 -0.01 49 1 0.02 0.00 0.01 0.02 -0.05 0.01 -0.03 0.01 -0.01 50 1 0.05 0.01 -0.04 0.46 0.07 -0.36 -0.03 0.01 0.02 51 1 0.04 -0.05 0.03 0.27 0.03 0.28 -0.04 0.08 -0.03 52 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.12 0.01 -0.14 0.01 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 -0.01 0.04 0.04 -0.03 0.01 0.00 -0.01 58 6 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.07 0.26 -0.04 0.00 0.02 0.00 71 1 0.00 0.00 0.00 0.03 0.08 -0.02 0.01 0.00 0.00 72 1 0.00 0.00 0.00 -0.05 0.01 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.01 0.06 0.12 0.21 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.03 0.02 0.01 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.04 0.02 0.02 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 92 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1377.7561 1379.2154 1385.5464 Red. masses -- 1.3350 1.3841 1.4090 Frc consts -- 1.4931 1.5512 1.5937 IR Inten -- 34.2516 2.3904 48.0937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.03 -0.02 -0.03 0.08 -0.07 -0.06 7 1 -0.01 -0.03 0.02 0.01 0.06 -0.05 0.01 0.08 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.02 0.00 0.03 0.01 0.00 -0.12 0.03 0.00 -0.13 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 -0.01 0.00 -0.01 0.06 0.01 -0.01 0.07 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 -0.08 0.03 24 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 25 6 0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.04 -0.03 -0.07 26 6 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.05 0.02 0.00 27 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.02 0.05 0.00 28 1 0.01 -0.04 0.02 -0.02 0.04 -0.03 -0.18 0.31 -0.20 29 1 -0.04 -0.09 -0.06 0.03 0.03 0.02 0.10 0.22 0.13 30 1 -0.13 0.03 -0.02 0.14 -0.05 0.03 0.42 -0.13 0.09 31 1 0.02 0.03 -0.02 -0.03 -0.07 0.02 -0.13 -0.21 0.08 32 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 36 1 -0.02 0.05 0.07 0.03 -0.07 -0.10 0.11 -0.23 -0.37 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 38 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.02 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 42 6 0.01 -0.06 0.04 -0.02 -0.04 -0.02 0.01 -0.02 0.02 43 6 0.00 -0.02 -0.01 0.05 -0.10 -0.01 0.00 0.01 0.01 44 6 -0.01 -0.05 -0.08 -0.05 0.03 -0.02 0.01 -0.01 -0.01 45 6 -0.02 0.00 0.01 0.06 0.00 0.03 -0.02 -0.01 0.00 46 6 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.01 0.02 -0.01 47 1 -0.07 0.21 -0.19 0.06 0.13 0.02 -0.04 0.07 -0.08 48 1 0.03 0.21 0.18 0.19 0.11 0.00 -0.04 0.02 0.03 49 1 0.25 0.21 0.08 -0.25 0.01 -0.13 0.09 0.05 0.04 50 1 -0.21 -0.07 0.17 -0.07 0.15 0.01 -0.06 -0.12 0.07 51 1 0.20 0.19 0.26 -0.31 0.67 -0.20 0.00 -0.05 -0.01 52 8 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.00 53 8 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.01 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 55 1 0.22 0.03 -0.26 0.09 0.01 -0.11 0.02 0.00 -0.02 56 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 57 1 0.02 0.02 -0.01 0.07 0.06 -0.05 -0.05 -0.04 0.02 58 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 0.00 -0.01 -0.04 0.01 -0.01 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 64 1 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 65 6 0.02 -0.04 0.01 0.03 -0.03 0.00 -0.04 0.03 0.00 66 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.01 67 6 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 68 6 -0.01 0.01 0.03 0.01 -0.02 -0.01 -0.01 0.01 0.02 69 6 -0.02 -0.02 -0.05 -0.02 0.02 0.01 0.02 -0.02 -0.01 70 1 0.09 0.23 -0.03 -0.12 0.12 -0.02 0.18 -0.11 0.02 71 1 0.05 0.14 -0.04 -0.01 -0.11 0.03 0.02 0.14 -0.03 72 1 -0.09 0.00 0.04 -0.06 0.06 -0.02 -0.01 -0.04 0.03 73 1 0.09 0.20 0.38 0.05 -0.03 -0.06 -0.08 0.05 0.06 74 1 -0.02 0.06 0.04 0.10 -0.08 -0.04 -0.15 0.13 0.07 75 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 77 1 0.00 0.00 -0.01 -0.02 0.01 0.06 0.02 -0.01 -0.07 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.04 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 81 1 0.10 0.06 0.05 -0.05 -0.02 -0.03 0.05 0.03 0.03 82 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 83 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 87 1 0.01 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 0.03 0.01 88 1 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1387.4055 1391.9242 1397.4076 Red. masses -- 1.5263 1.3483 1.4368 Frc consts -- 1.7310 1.5391 1.6531 IR Inten -- 58.1689 41.8885 8.8019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 0.06 -0.07 -0.04 0.00 0.01 -0.01 7 1 -0.01 -0.04 0.03 0.01 0.08 -0.09 0.00 -0.03 0.04 8 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 9 1 0.02 0.00 0.04 0.05 0.00 0.02 0.05 0.01 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.00 0.04 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.03 -0.01 0.01 -0.10 0.04 0.00 0.02 -0.01 24 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 25 6 0.02 0.01 0.02 0.04 0.02 0.05 -0.01 -0.01 -0.02 26 6 0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 27 6 0.00 -0.02 0.00 0.01 0.05 -0.01 0.00 -0.01 0.00 28 1 0.07 -0.11 0.08 -0.23 0.42 -0.27 0.05 -0.07 0.05 29 1 -0.04 -0.09 -0.05 -0.11 -0.19 -0.12 0.03 0.05 0.03 30 1 -0.15 0.04 -0.03 -0.31 -0.10 -0.02 0.11 0.02 0.01 31 1 0.05 0.07 -0.03 -0.15 -0.17 0.09 0.02 0.02 -0.01 32 1 -0.01 0.02 -0.01 -0.31 0.32 -0.13 0.05 -0.08 0.03 33 8 0.00 0.00 0.00 0.01 0.01 0.04 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 35 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 36 1 -0.04 0.09 0.14 -0.07 0.17 0.25 0.03 -0.07 -0.10 37 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.09 -0.03 0.05 0.02 0.01 -0.01 39 6 -0.01 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.01 -0.01 0.03 43 6 0.03 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 44 6 -0.02 0.03 0.02 0.00 0.01 0.02 0.01 0.05 0.08 45 6 0.04 0.00 0.01 0.02 0.00 0.00 0.02 0.02 0.00 46 6 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.02 0.00 -0.02 47 1 0.05 0.00 0.07 -0.01 -0.14 0.05 -0.08 -0.04 -0.10 48 1 0.08 -0.02 -0.06 0.02 -0.05 -0.06 -0.03 -0.20 -0.17 49 1 -0.21 -0.08 -0.09 -0.09 -0.01 -0.04 -0.32 -0.21 -0.10 50 1 0.02 0.12 -0.05 -0.09 0.08 0.05 -0.16 -0.01 0.12 51 1 -0.13 0.26 -0.10 0.03 -0.02 0.02 -0.03 -0.09 -0.07 52 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 53 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 54 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 55 1 -0.03 0.00 0.03 -0.05 0.00 0.06 -0.26 -0.02 0.28 56 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 57 1 0.05 0.04 -0.02 0.04 0.03 -0.01 -0.06 -0.06 0.04 58 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 63 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 65 6 -0.10 0.07 0.00 0.01 -0.01 0.00 0.05 -0.05 0.01 66 6 0.07 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 67 6 -0.03 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.06 -0.02 68 6 -0.01 0.02 0.03 0.00 0.01 0.01 -0.02 0.04 0.03 69 6 0.06 -0.03 -0.03 -0.01 0.00 -0.01 -0.04 -0.03 -0.04 70 1 0.41 -0.20 0.03 -0.01 0.06 -0.01 -0.05 0.21 -0.02 71 1 0.06 0.31 -0.07 0.02 0.04 -0.01 0.14 0.22 -0.08 72 1 -0.08 -0.08 0.06 0.00 -0.02 0.01 0.02 -0.12 0.06 73 1 -0.19 0.09 0.10 0.04 0.03 0.07 0.18 0.17 0.38 74 1 -0.33 0.29 0.16 0.03 -0.01 -0.01 0.14 -0.06 -0.05 75 8 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 76 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.05 -0.03 -0.16 0.00 0.00 0.00 0.01 0.00 -0.03 78 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 79 1 0.03 -0.03 0.00 -0.02 0.02 0.00 -0.11 0.08 -0.01 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 81 1 0.10 0.06 0.05 0.03 0.02 0.01 0.17 0.09 0.09 82 6 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 83 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 85 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 86 1 -0.05 0.01 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 87 1 -0.04 0.06 0.02 0.01 -0.01 0.00 0.03 -0.04 -0.01 88 1 -0.05 0.02 0.03 0.01 0.00 0.00 0.04 -0.01 -0.02 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.01 0.00 0.02 -0.04 0.01 0.00 0.01 0.00 91 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 92 1 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1400.8164 1407.0484 1411.3824 Red. masses -- 1.5968 1.4179 1.3987 Frc consts -- 1.8462 1.6539 1.6416 IR Inten -- 17.0250 20.2790 19.6443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.10 0.00 0.00 0.00 -0.01 0.00 -0.02 2 6 -0.11 0.03 0.04 0.00 0.00 0.00 0.01 0.01 0.03 3 6 0.08 -0.06 0.02 0.00 0.00 0.00 0.02 -0.03 -0.02 4 6 -0.02 0.04 -0.10 0.00 0.00 0.00 0.02 0.02 0.00 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.08 0.29 0.00 0.00 -0.01 0.00 -0.10 0.14 0.03 7 1 0.15 -0.20 0.45 -0.01 -0.01 -0.01 -0.06 -0.14 0.06 8 1 0.46 0.03 -0.01 -0.01 0.00 0.00 -0.07 0.00 0.00 9 1 0.57 0.07 -0.04 0.00 0.00 0.00 -0.11 0.01 -0.15 10 8 0.01 -0.02 -0.05 0.00 0.00 0.00 0.01 0.01 0.01 11 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.10 0.01 16 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 -0.04 -0.04 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 24 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 27 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.05 0.07 -0.01 0.00 0.01 0.00 -0.09 0.10 -0.08 29 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 30 1 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.14 -0.09 0.01 31 1 0.00 -0.07 -0.02 0.00 0.00 0.00 0.01 -0.10 -0.03 32 1 -0.08 0.04 -0.02 0.01 0.01 0.00 0.13 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.03 0.07 0.11 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.08 -0.02 0.04 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.10 0.03 43 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 44 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.03 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 46 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.08 0.06 0.04 47 1 0.01 0.01 0.01 0.03 0.02 0.03 0.06 0.59 -0.20 48 1 0.00 0.01 0.01 -0.03 0.05 0.05 0.06 -0.08 -0.09 49 1 0.03 0.03 0.01 0.07 0.02 0.03 -0.04 -0.29 0.05 50 1 0.01 0.00 0.00 0.06 0.00 -0.04 0.38 -0.21 -0.23 51 1 0.00 0.00 0.00 -0.05 0.06 -0.03 -0.03 -0.07 -0.05 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.02 0.00 -0.02 0.03 0.00 -0.03 -0.02 0.00 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 57 1 0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 63 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 65 6 0.00 0.00 0.00 -0.11 0.01 0.02 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 0.00 70 1 0.00 -0.01 0.00 0.31 -0.08 0.03 -0.02 0.00 0.00 71 1 -0.01 -0.02 0.01 0.16 0.00 -0.05 -0.01 -0.01 0.00 72 1 0.02 0.00 -0.01 0.01 -0.16 0.04 0.01 0.00 0.00 73 1 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 74 1 0.00 -0.01 0.00 0.53 -0.52 -0.37 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.19 0.15 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 81 1 -0.02 -0.01 -0.01 0.06 0.03 0.04 -0.01 -0.01 0.00 82 6 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.05 0.07 0.02 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.07 0.02 0.03 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1412.4694 1417.6788 1420.3819 Red. masses -- 1.4001 1.4920 1.3989 Frc consts -- 1.6458 1.7668 1.6629 IR Inten -- 50.0972 25.3196 14.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.04 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.04 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.24 -0.35 -0.07 -0.01 0.01 0.01 -0.01 0.02 0.00 7 1 0.16 0.35 -0.13 0.01 0.01 0.01 -0.02 -0.02 0.00 8 1 0.18 0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.29 -0.01 0.44 0.00 0.00 0.00 -0.03 0.00 -0.04 10 8 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.26 -0.03 0.00 0.02 0.00 0.00 -0.02 0.00 16 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 24 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 26 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.03 -0.05 0.03 0.00 0.00 0.00 0.03 -0.04 0.02 29 1 -0.02 0.04 0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 30 1 0.08 0.11 -0.03 0.01 0.00 0.00 0.02 0.03 0.00 31 1 -0.04 0.12 0.07 -0.01 0.00 0.00 0.01 0.02 -0.01 32 1 -0.09 0.06 -0.03 0.02 -0.03 0.01 -0.15 -0.02 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.04 0.05 0.01 -0.02 -0.03 0.01 -0.02 -0.04 37 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.10 0.03 -0.05 0.00 0.00 0.00 0.02 0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.05 0.01 0.01 0.00 0.02 0.03 -0.02 0.04 43 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.03 -0.04 44 6 -0.01 0.01 0.01 0.01 0.02 0.04 -0.12 0.01 0.03 45 6 0.00 0.00 -0.01 0.01 0.02 0.00 0.07 -0.04 0.03 46 6 -0.04 0.03 0.02 0.02 0.00 -0.01 0.00 0.01 -0.03 47 1 0.03 0.28 -0.09 -0.06 -0.03 -0.06 -0.11 0.04 -0.17 48 1 0.03 -0.04 -0.05 0.01 -0.08 -0.08 0.45 -0.18 -0.33 49 1 -0.01 -0.11 0.02 -0.14 -0.13 -0.03 -0.23 0.19 -0.18 50 1 0.16 -0.10 -0.09 -0.10 -0.01 0.07 -0.18 0.01 0.10 51 1 -0.01 -0.04 -0.02 0.15 0.01 0.15 0.18 -0.38 0.06 52 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 53 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 54 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.03 55 1 0.00 0.00 0.00 -0.09 0.00 0.10 0.24 0.02 -0.26 56 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 57 1 0.00 0.00 0.00 -0.05 -0.05 0.03 0.14 0.12 -0.09 58 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 63 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.00 0.01 64 1 -0.01 0.00 0.01 0.01 0.02 0.01 0.01 0.00 -0.01 65 6 0.00 0.00 0.00 -0.06 0.01 0.01 -0.02 0.01 0.00 66 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.01 67 6 0.00 0.00 0.00 0.06 0.09 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 -0.10 0.00 -0.01 0.01 -0.01 69 6 0.00 0.00 0.00 0.02 -0.01 -0.07 0.02 0.01 0.02 70 1 -0.01 0.00 0.00 0.30 0.01 0.01 0.01 -0.04 0.00 71 1 0.00 0.00 0.00 -0.19 -0.40 0.12 -0.01 -0.02 0.00 72 1 0.01 0.00 0.00 -0.17 0.42 -0.08 0.06 -0.05 0.00 73 1 0.00 0.00 0.00 -0.13 0.25 0.33 -0.03 -0.07 -0.14 74 1 0.00 -0.01 0.00 0.08 -0.03 0.09 0.02 -0.05 -0.05 75 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.07 0.03 0.23 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.07 -0.07 0.01 -0.01 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.10 -0.05 -0.06 -0.01 -0.01 -0.01 82 6 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 87 1 0.00 0.00 0.00 -0.02 0.04 0.01 -0.01 0.01 0.00 88 1 0.00 0.00 0.00 -0.04 0.01 0.01 -0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1430.2437 1437.9112 1440.3560 Red. masses -- 1.2247 1.3549 1.5132 Frc consts -- 1.4760 1.6505 1.8496 IR Inten -- 10.5652 3.2174 9.8821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 -0.05 2 6 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.03 0.00 -0.01 3 6 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 -0.06 0.09 4 6 -0.02 -0.01 0.00 0.02 0.00 0.02 -0.07 -0.01 -0.08 5 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 6 1 0.04 -0.09 0.02 0.03 -0.08 0.01 -0.07 0.25 -0.05 7 1 0.05 0.07 0.01 -0.05 -0.03 -0.05 0.19 0.13 0.16 8 1 0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 9 1 0.08 0.01 0.09 0.08 0.01 -0.02 -0.27 -0.02 0.14 10 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 11 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 13 1 0.00 -0.05 -0.01 0.01 -0.11 -0.02 -0.04 0.39 0.08 14 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 15 1 0.00 0.07 -0.01 0.00 -0.07 0.01 -0.02 0.24 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 21 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.05 -0.05 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 0.05 -0.01 23 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.02 0.00 0.02 24 6 -0.05 0.03 -0.04 0.01 0.00 0.00 -0.02 0.01 0.00 25 6 0.01 0.04 0.03 -0.01 0.01 0.01 0.02 -0.02 0.00 26 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 0.01 27 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.02 28 1 -0.11 0.13 -0.10 0.01 0.02 -0.01 -0.10 -0.02 -0.02 29 1 0.00 -0.36 -0.23 0.01 -0.07 -0.04 -0.05 0.11 0.07 30 1 -0.12 0.00 -0.02 -0.02 0.01 -0.01 -0.02 -0.02 0.01 31 1 0.05 -0.18 -0.10 0.09 -0.09 -0.12 -0.28 0.23 0.34 32 1 0.54 -0.53 0.16 -0.02 -0.04 0.00 0.18 -0.15 0.06 33 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 34 8 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 35 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.03 -0.07 -0.10 0.01 -0.02 -0.03 -0.04 0.07 0.12 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 -0.02 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 -0.01 0.02 0.03 0.04 0.00 0.00 0.00 44 6 -0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 45 6 0.01 0.01 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 46 6 0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 47 1 -0.02 -0.09 0.01 0.03 0.01 0.03 -0.01 -0.03 0.00 48 1 0.07 0.00 -0.02 -0.01 0.01 0.01 0.03 0.01 0.00 49 1 -0.08 -0.03 -0.02 0.07 0.17 -0.03 -0.01 0.00 -0.01 50 1 -0.02 0.04 -0.01 0.07 0.00 -0.06 -0.02 0.01 0.01 51 1 0.06 -0.02 0.05 -0.21 -0.11 -0.25 -0.02 -0.03 -0.03 52 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.04 0.00 -0.04 0.03 0.01 -0.03 0.03 0.00 -0.03 56 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 57 1 -0.04 -0.03 0.02 0.08 0.07 -0.05 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.00 -0.08 -0.05 -0.07 -0.03 -0.02 -0.03 67 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 68 6 0.00 0.00 0.00 -0.05 0.02 0.02 -0.01 0.02 0.00 69 6 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 70 1 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 71 1 0.00 0.02 -0.01 0.25 -0.14 0.02 0.13 -0.03 0.00 72 1 -0.02 -0.03 0.00 0.29 0.01 -0.01 0.05 -0.05 0.01 73 1 0.00 -0.03 -0.06 0.00 0.04 0.10 0.01 -0.02 -0.02 74 1 -0.01 -0.02 -0.03 0.20 0.26 0.49 0.08 0.11 0.19 75 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.03 0.02 -0.02 0.01 0.01 -0.01 77 1 0.01 0.00 -0.03 -0.10 0.06 0.32 -0.04 0.02 0.12 78 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.01 79 1 0.00 0.00 0.00 -0.16 0.12 -0.01 -0.08 0.06 0.00 80 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 81 1 -0.01 -0.01 -0.01 0.13 0.07 0.07 0.04 0.02 0.03 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 92 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1444.7314 1445.8200 1448.6920 Red. masses -- 1.3922 1.3427 1.2703 Frc consts -- 1.7121 1.6537 1.5707 IR Inten -- 3.9233 7.8527 10.2663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 2 6 0.03 0.01 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 3 6 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 0.00 0.00 4 6 -0.03 -0.01 -0.03 -0.04 -0.01 -0.04 -0.01 0.00 0.00 5 6 0.02 0.00 0.02 0.02 0.01 0.02 0.00 0.00 0.00 6 1 -0.04 0.12 -0.01 -0.06 0.11 0.01 0.00 -0.03 0.02 7 1 0.08 0.06 0.07 0.09 0.07 0.09 0.03 0.03 0.02 8 1 -0.02 -0.01 0.02 -0.03 -0.01 0.02 0.01 0.00 0.00 9 1 -0.17 0.00 0.08 -0.20 0.01 0.09 0.03 0.00 0.05 10 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 12 8 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 -0.01 0.17 0.04 -0.01 0.15 0.03 0.00 -0.03 -0.01 14 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.11 -0.01 -0.01 0.14 -0.01 0.00 0.03 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 21 1 0.00 0.02 -0.02 0.01 0.02 -0.03 0.00 0.00 0.00 22 1 0.02 0.02 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.01 24 6 0.03 0.02 0.00 0.01 -0.03 -0.01 -0.06 -0.06 -0.03 25 6 -0.02 0.02 0.02 -0.03 0.05 -0.02 -0.01 0.00 -0.04 26 6 0.00 -0.03 -0.01 0.00 -0.04 -0.01 0.02 0.04 0.00 27 6 -0.02 0.02 0.01 -0.03 0.04 0.02 0.00 -0.02 0.00 28 1 0.02 0.03 -0.01 0.13 0.02 0.02 0.05 -0.02 0.02 29 1 0.00 -0.14 -0.08 0.11 -0.24 -0.16 0.13 -0.04 -0.03 30 1 0.01 0.08 -0.03 0.03 0.09 -0.03 -0.08 -0.14 0.04 31 1 0.14 -0.16 -0.19 0.29 -0.23 -0.35 -0.01 0.10 0.05 32 1 -0.21 -0.18 -0.02 -0.06 0.41 -0.08 0.54 0.60 0.00 33 8 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.02 0.00 0.03 34 8 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 35 8 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 36 1 0.02 -0.03 -0.07 0.07 -0.14 -0.22 0.02 -0.05 -0.08 37 8 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 38 1 0.07 0.02 -0.04 0.10 0.03 -0.05 -0.09 -0.03 0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 43 6 0.02 0.03 0.05 -0.01 -0.02 -0.03 0.01 0.03 0.03 44 6 0.01 0.01 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.02 45 6 0.01 -0.08 0.00 -0.01 0.03 0.00 0.01 0.00 0.01 46 6 -0.03 0.02 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 47 1 0.04 0.03 0.04 -0.01 0.02 -0.02 -0.01 -0.04 0.01 48 1 -0.10 -0.04 -0.02 0.02 0.01 0.00 0.08 0.04 0.02 49 1 0.12 0.31 -0.06 -0.04 -0.15 0.03 -0.03 0.01 -0.01 50 1 0.12 -0.03 -0.09 -0.02 0.00 0.02 -0.03 0.02 0.01 51 1 -0.25 -0.12 -0.28 0.14 0.09 0.16 -0.16 -0.14 -0.20 52 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 53 8 0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 54 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 1 -0.04 0.00 0.04 0.00 0.00 0.01 0.08 0.01 -0.09 56 8 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 57 1 0.15 0.13 -0.09 -0.08 -0.07 0.04 -0.01 -0.01 0.00 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.03 0.02 0.04 -0.01 -0.01 -0.02 0.01 0.01 0.02 67 6 0.02 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 68 6 -0.01 -0.03 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.02 69 6 -0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.01 70 1 0.03 0.05 0.00 -0.01 -0.03 0.00 0.00 0.03 0.00 71 1 -0.20 0.03 0.01 0.12 0.00 -0.01 -0.11 -0.01 0.01 72 1 0.06 0.16 -0.02 -0.09 -0.11 0.02 0.18 0.11 -0.02 73 1 -0.01 0.14 0.25 0.01 -0.08 -0.13 -0.02 0.07 0.13 74 1 -0.10 -0.13 -0.23 0.05 0.07 0.13 -0.05 -0.06 -0.11 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 77 1 0.04 -0.03 -0.13 -0.02 0.01 0.07 0.02 -0.01 -0.06 78 8 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 79 1 0.13 -0.10 0.01 -0.08 0.06 -0.01 0.07 -0.06 0.01 80 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 81 1 0.04 0.02 0.02 -0.03 -0.02 -0.01 0.07 0.04 0.03 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 87 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 88 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 92 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1453.4053 1458.1469 1464.3294 Red. masses -- 1.3485 1.4251 1.4227 Frc consts -- 1.6784 1.7853 1.7974 IR Inten -- 9.3932 17.6007 4.6192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 4 6 0.04 0.01 0.01 0.02 0.01 0.00 0.03 0.01 0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.02 0.04 -0.06 0.01 0.06 -0.07 0.02 0.05 -0.07 7 1 -0.08 -0.08 -0.06 -0.04 -0.04 -0.03 -0.06 -0.06 -0.04 8 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.01 9 1 0.00 -0.01 -0.16 -0.06 0.00 0.00 -0.05 0.00 -0.08 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.01 0.04 0.01 -0.01 0.08 0.02 -0.01 0.06 0.01 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.01 -0.11 0.01 0.00 -0.05 0.01 0.00 -0.08 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 21 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 22 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 23 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 24 6 0.01 -0.01 -0.01 0.02 0.02 0.01 -0.04 -0.02 -0.02 25 6 -0.05 0.07 0.01 0.02 0.00 0.01 0.09 -0.02 0.00 26 6 0.03 -0.09 0.03 -0.02 -0.05 0.00 -0.06 -0.10 0.00 27 6 0.02 -0.01 -0.04 0.00 0.02 0.00 0.00 0.05 -0.01 28 1 -0.11 -0.04 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.02 29 1 0.10 -0.37 -0.24 -0.11 0.04 0.00 -0.28 0.15 0.01 30 1 0.00 0.40 -0.10 0.14 0.15 -0.03 0.39 0.33 -0.06 31 1 -0.32 0.32 0.36 0.02 -0.09 -0.06 0.01 -0.16 -0.08 32 1 -0.05 0.09 -0.04 -0.16 -0.12 -0.01 0.35 0.18 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 34 8 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 35 8 0.01 -0.01 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.03 36 1 0.08 -0.17 -0.27 -0.03 0.05 0.10 -0.10 0.19 0.31 37 8 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.02 0.02 0.02 38 1 0.20 0.06 -0.11 0.11 0.03 -0.06 0.26 0.08 -0.13 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 44 6 0.01 0.00 0.00 -0.04 -0.04 -0.03 -0.01 0.00 0.00 45 6 0.00 -0.01 0.00 -0.02 0.10 -0.01 0.01 -0.01 0.00 46 6 -0.01 0.01 0.01 0.02 -0.03 0.01 0.00 0.00 -0.01 47 1 0.01 0.04 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 48 1 -0.02 -0.01 0.00 0.18 0.14 0.10 0.01 0.00 -0.01 49 1 0.01 0.00 0.00 -0.08 -0.41 0.11 0.00 0.07 -0.03 50 1 0.07 -0.02 -0.05 -0.05 0.09 0.04 -0.02 0.00 0.01 51 1 -0.01 0.01 -0.01 -0.04 -0.02 -0.04 -0.06 -0.09 -0.09 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 55 1 -0.01 0.00 0.02 0.13 0.01 -0.14 0.01 0.00 -0.01 56 8 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.00 57 1 -0.01 0.00 0.00 -0.18 -0.16 0.10 0.05 0.04 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.01 67 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 0.01 68 6 0.00 0.00 0.00 -0.09 0.00 0.03 0.04 0.00 -0.01 69 6 0.00 0.00 0.00 0.03 -0.01 0.01 -0.02 0.00 -0.01 70 1 0.00 0.00 0.00 -0.05 0.01 0.00 0.03 0.00 0.00 71 1 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.04 0.09 -0.02 72 1 0.01 0.01 0.00 0.55 0.14 -0.05 -0.26 -0.05 0.02 73 1 0.00 0.00 0.00 -0.08 0.01 0.01 0.04 0.02 0.03 74 1 0.00 0.00 0.00 -0.06 -0.05 -0.10 0.05 0.01 0.05 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 -0.01 -0.07 -0.01 0.01 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.03 -0.03 0.00 0.02 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 81 1 0.00 0.00 0.00 0.20 0.11 0.10 -0.10 -0.06 -0.05 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 91 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 92 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1467.8337 1469.1957 1473.9392 Red. masses -- 1.4148 1.6791 1.3645 Frc consts -- 1.7959 2.1354 1.7465 IR Inten -- 6.9356 4.0891 20.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.00 0.08 0.00 0.00 0.01 2 6 0.01 0.00 -0.01 0.04 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 0.02 -0.06 -0.04 0.12 0.00 0.00 0.01 4 6 0.02 0.01 0.00 0.11 0.04 0.02 0.01 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 0.00 0.00 0.00 6 1 0.03 0.04 -0.08 0.15 0.20 -0.41 0.01 0.01 -0.03 7 1 -0.05 -0.05 -0.04 -0.24 -0.23 -0.23 -0.02 -0.02 -0.02 8 1 0.04 0.01 -0.01 0.17 0.02 -0.05 0.01 0.00 0.00 9 1 -0.03 0.00 0.04 -0.12 -0.01 0.31 -0.01 0.00 0.02 10 8 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 13 1 -0.01 0.07 0.02 -0.03 0.34 0.07 0.00 0.02 0.00 14 8 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 15 1 0.00 -0.06 0.01 0.02 -0.32 0.04 0.00 -0.03 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 -0.02 0.01 0.00 -0.08 0.03 0.00 -0.01 0.00 21 1 0.00 -0.02 0.02 0.01 -0.09 0.08 0.00 -0.01 0.01 22 1 -0.02 -0.02 0.01 -0.08 -0.10 0.02 -0.01 -0.01 0.00 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 0.00 0.02 0.05 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 28 1 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 29 1 -0.04 0.04 0.01 0.09 -0.03 0.01 0.01 -0.01 0.00 30 1 0.07 0.03 0.00 -0.12 -0.16 0.03 -0.01 -0.01 0.00 31 1 0.01 -0.03 -0.02 0.05 0.00 -0.04 0.00 0.00 0.00 32 1 0.21 0.09 0.02 0.01 -0.04 0.01 -0.04 -0.02 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.02 0.04 0.06 0.02 -0.04 -0.07 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 38 1 0.03 0.01 -0.01 -0.11 -0.03 0.06 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 43 6 -0.02 -0.05 -0.05 0.00 0.00 0.01 0.01 0.03 0.03 44 6 0.05 0.05 0.03 0.00 0.00 0.00 -0.02 -0.02 -0.01 45 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 46 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 -0.02 0.01 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.02 48 1 -0.17 -0.13 -0.10 0.01 0.01 0.01 0.07 0.05 0.04 49 1 0.04 0.28 -0.08 -0.01 -0.02 0.00 -0.01 -0.08 0.02 50 1 0.01 -0.08 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 51 1 0.23 0.27 0.29 -0.02 -0.03 -0.03 -0.13 -0.16 -0.17 52 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 53 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 54 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 55 1 -0.13 -0.02 0.15 0.01 0.00 -0.01 0.05 0.01 -0.06 56 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 57 1 0.13 0.11 -0.07 -0.01 -0.01 0.01 -0.03 -0.03 0.02 58 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 63 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 64 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 66 6 0.04 0.01 0.01 -0.02 0.00 0.00 0.08 0.01 0.01 67 6 -0.03 0.03 -0.02 0.01 -0.01 0.01 -0.09 0.03 -0.06 68 6 -0.07 -0.01 0.01 0.02 0.00 -0.01 0.05 -0.04 -0.01 69 6 0.03 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 70 1 -0.05 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.00 71 1 0.20 -0.29 0.04 -0.09 0.11 -0.01 0.52 -0.49 0.03 72 1 0.41 0.09 -0.05 -0.11 -0.03 0.01 -0.26 0.05 0.00 73 1 -0.08 -0.05 -0.10 0.02 0.00 0.00 0.01 0.07 0.11 74 1 -0.13 -0.01 -0.11 0.05 0.00 0.04 -0.23 0.03 -0.13 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 77 1 0.03 -0.02 -0.11 -0.01 0.01 0.04 0.04 -0.02 -0.15 78 8 0.01 0.00 0.02 0.00 0.00 -0.01 0.02 0.00 0.04 79 1 -0.12 0.09 0.00 0.05 -0.04 0.00 -0.31 0.24 -0.02 80 8 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 0.01 0.02 81 1 0.14 0.08 0.06 -0.06 -0.03 -0.03 -0.12 -0.06 -0.07 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 87 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 88 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 92 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1492.6584 1494.4832 1496.7305 Red. masses -- 1.2010 1.2460 1.1645 Frc consts -- 1.5766 1.6397 1.5370 IR Inten -- 6.4353 14.0749 5.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.03 -0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.00 62 1 0.03 0.00 0.01 -0.01 0.00 0.00 0.56 0.03 0.20 63 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.49 0.00 -0.03 64 1 0.03 0.02 -0.01 -0.01 0.00 0.00 0.49 0.33 -0.19 65 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.07 -0.03 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.09 0.04 0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.50 -0.11 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.36 -0.55 -0.09 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.49 -0.09 -0.18 0.01 0.00 0.00 89 6 -0.01 0.10 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.24 -0.51 0.22 0.00 0.00 0.00 -0.01 0.03 -0.01 91 1 0.11 -0.52 -0.10 0.00 0.00 0.00 -0.01 0.03 0.01 92 1 -0.14 -0.54 0.09 0.00 0.00 0.00 0.01 0.03 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1505.5870 1511.5991 1513.5944 Red. masses -- 1.0468 1.1985 1.0478 Frc consts -- 1.3981 1.6134 1.4143 IR Inten -- 7.5795 3.0955 8.3245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 -0.05 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.29 0.61 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.43 0.13 -0.47 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.15 -0.19 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 -0.15 0.15 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.03 0.72 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.12 -0.01 89 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.53 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.25 -0.39 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.16 0.35 0.28 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1514.6501 1520.0825 1520.4560 Red. masses -- 1.1089 1.0470 1.0459 Frc consts -- 1.4988 1.4254 1.4245 IR Inten -- 25.5680 9.6752 11.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.11 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.50 0.48 -0.12 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.27 0.58 0.22 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.06 -0.56 0.36 0.00 0.01 -0.01 87 1 0.00 0.00 0.00 -0.15 0.23 0.02 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 -0.10 -0.52 -0.43 0.00 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.04 90 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.13 0.31 -0.16 91 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.63 -0.12 0.12 92 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.07 -0.12 0.64 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 1526.2816 1536.5416 1538.0198 Red. masses -- 1.0505 1.0524 1.0597 Frc consts -- 1.4419 1.4640 1.4769 IR Inten -- 9.2239 11.5375 22.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 -0.20 0.48 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.10 -0.22 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.06 0.58 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 -0.05 0.03 0.00 -0.03 -0.05 0.00 0.00 0.00 62 1 0.04 0.64 0.13 -0.33 0.30 -0.09 0.00 0.00 0.00 63 1 0.13 0.31 -0.60 0.44 -0.15 0.19 0.00 0.00 0.00 64 1 -0.20 -0.22 0.00 -0.08 0.37 0.62 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 -0.03 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 72 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 91 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 1711.3983 1753.2849 1818.4028 Red. masses -- 8.1282 11.5911 11.7151 Frc consts -- 14.0265 20.9932 22.8233 IR Inten -- 135.8347 479.8037 197.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.46 -0.09 0.29 -0.17 -0.05 0.05 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.50 0.08 -0.20 0.11 0.01 -0.04 0.00 0.00 0.00 6 1 0.00 -0.04 0.05 -0.01 -0.02 0.03 0.00 0.00 0.00 7 1 -0.20 -0.04 -0.17 -0.03 0.00 -0.02 0.00 0.00 0.00 8 1 -0.45 -0.07 -0.23 -0.11 -0.04 -0.06 0.00 0.00 0.00 9 1 0.10 0.01 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 10 8 0.03 0.01 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 6 -0.05 -0.09 0.07 0.50 0.47 -0.35 0.01 0.01 0.00 17 8 0.00 0.01 -0.01 -0.03 -0.04 0.02 0.00 0.00 0.00 18 8 0.08 0.07 -0.05 -0.30 -0.29 0.22 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 20 1 0.00 -0.05 0.01 0.02 0.09 0.01 0.00 0.00 0.00 21 1 -0.04 0.02 0.01 0.03 0.10 -0.11 0.00 0.00 0.00 22 1 -0.02 0.01 0.05 0.08 0.07 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 32 1 0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 71 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.02 74 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 80 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 81 1 0.02 0.00 0.02 -0.16 -0.07 -0.16 -0.01 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.12 0.78 0.02 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.00 84 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 -0.50 -0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.19 -0.03 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.01 -0.06 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 1839.5540 1842.0474 3004.1275 Red. masses -- 11.8021 12.6136 1.0806 Frc consts -- 23.5306 25.2168 5.7456 IR Inten -- 198.5650 260.0396 10.6612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 -0.09 0.06 -0.04 -0.02 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.52 -0.27 0.53 0.01 0.00 0.02 0.00 0.00 0.00 40 8 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.34 0.16 -0.34 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.06 0.02 0.05 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.02 0.06 0.01 0.78 -0.24 -0.57 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 49 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.05 50 1 0.00 0.00 0.00 0.01 -0.04 0.04 0.00 0.00 0.01 51 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 58 6 -0.01 0.00 -0.01 0.57 0.09 0.57 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 60 8 0.01 0.00 0.01 -0.37 -0.08 -0.39 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.14 0.05 0.06 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.07 0.06 -0.04 -0.01 0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.07 0.20 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 91 1 0.03 0.12 0.07 0.00 0.01 0.00 0.00 0.00 0.00 92 1 0.07 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3007.0128 3017.1795 3023.4774 Red. masses -- 1.0846 1.0847 1.0854 Frc consts -- 5.7779 5.8181 5.8460 IR Inten -- 24.2216 36.8589 25.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.76 0.41 0.49 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.07 0.05 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.22 -0.51 0.81 0.00 -0.01 0.01 0.00 0.00 0.00 30 1 0.02 -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 31 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.06 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.72 -0.67 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3024.7045 3026.8837 3046.5803 Red. masses -- 1.0820 1.0846 1.0851 Frc consts -- 5.8321 5.8548 5.9340 IR Inten -- 11.6910 14.3309 24.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.04 0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 -0.53 -0.44 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 -0.02 -0.08 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.05 -0.06 -0.13 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.03 -0.08 0.13 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.11 0.23 0.93 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.04 0.01 -0.04 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.14 0.97 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 73 1 0.01 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3050.2005 3058.2814 3059.4651 Red. masses -- 1.0844 1.0828 1.0859 Frc consts -- 5.9440 5.9668 5.9888 IR Inten -- 19.6118 7.5304 13.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.03 -0.03 -0.07 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.31 0.36 0.86 -0.02 0.02 0.04 29 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.02 0.04 0.14 0.00 0.00 0.01 31 1 0.00 0.00 0.00 -0.04 0.01 -0.05 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.03 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.43 0.24 0.86 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.04 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.08 0.17 0.96 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3079.0752 3080.6042 3083.8510 Red. masses -- 1.0312 1.0861 1.0862 Frc consts -- 5.7603 6.0726 6.0862 IR Inten -- 31.0015 24.5927 32.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.21 -0.10 0.69 -0.01 0.00 0.02 0.01 0.00 -0.03 63 1 0.00 -0.41 -0.23 0.00 -0.01 -0.01 0.00 0.02 0.01 64 1 -0.28 0.33 -0.24 -0.01 0.01 -0.01 0.01 -0.01 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.06 0.05 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 70 1 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.00 0.00 0.02 71 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.06 72 1 0.00 0.00 0.00 -0.01 -0.03 -0.14 0.00 0.00 0.02 73 1 -0.01 -0.03 0.02 0.17 0.83 -0.48 -0.02 -0.09 0.05 74 1 0.01 0.03 -0.02 0.03 0.08 -0.07 0.29 0.74 -0.57 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.09 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.08 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3084.8169 3087.0173 3089.3210 Red. masses -- 1.0311 1.0289 1.0278 Frc consts -- 5.7811 5.7770 5.7793 IR Inten -- 25.6413 18.5503 21.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.42 0.21 0.47 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.25 -0.32 -0.36 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.40 -0.24 0.20 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.05 -0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.11 0.33 0.53 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.34 -0.27 0.04 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.07 0.38 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.27 0.35 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.11 -0.55 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 0.13 0.10 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3121.0065 3124.8010 3130.4064 Red. masses -- 1.0868 1.0863 1.0868 Frc consts -- 6.2374 6.2496 6.2748 IR Inten -- 7.6313 12.8506 7.8471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.05 0.00 -0.01 0.17 0.00 -0.05 0.98 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 -0.01 -0.08 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.06 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.02 -0.04 0.07 0.01 0.01 -0.02 30 1 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.68 -0.18 0.70 0.02 -0.01 0.03 0.03 -0.01 0.03 32 1 0.01 0.00 -0.03 -0.20 0.14 0.95 0.03 -0.02 -0.16 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3153.2713 3162.3268 3163.1036 Red. masses -- 1.0862 1.0877 1.1048 Frc consts -- 6.3633 6.4088 6.5127 IR Inten -- 5.3431 1.9288 11.3375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.05 -0.01 -0.07 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.02 0.01 0.04 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.57 0.18 0.79 0.04 0.01 0.06 51 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.09 62 1 -0.02 -0.01 0.06 0.01 0.01 -0.04 -0.19 -0.09 0.62 63 1 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 0.51 0.26 64 1 0.02 -0.03 0.02 -0.02 0.02 -0.02 0.27 -0.32 0.21 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 68 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.02 0.20 0.97 0.00 0.00 0.00 0.00 -0.02 -0.09 72 1 0.00 0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.02 -0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3163.4179 3172.5004 3178.8055 Red. masses -- 1.1082 1.1079 1.1090 Frc consts -- 6.5338 6.5696 6.6025 IR Inten -- 16.0872 10.8614 9.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.06 -0.06 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.45 0.23 0.52 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.18 0.19 0.22 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.46 0.27 -0.25 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.02 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.12 -0.37 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.07 0.45 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.05 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.09 0.13 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.11 -0.58 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.74 -0.16 -0.12 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3185.0993 3186.5343 3187.2879 Red. masses -- 1.1092 1.0868 1.1084 Frc consts -- 6.6297 6.5020 6.6342 IR Inten -- 12.3584 4.1408 5.6374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.06 -0.01 0.06 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 48 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.72 0.17 -0.66 0.06 0.01 -0.05 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.09 0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.06 63 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.58 0.33 64 1 -0.01 0.02 -0.01 0.03 -0.04 0.03 -0.41 0.49 -0.35 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.05 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.48 -0.39 -0.51 0.00 0.00 0.00 0.02 0.01 0.02 91 1 0.15 0.10 -0.51 0.00 0.00 0.00 0.00 0.00 0.01 92 1 -0.22 0.05 0.06 0.00 0.00 0.00 0.01 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 262 263 264 A A A Frequencies -- 3190.3563 3199.1931 3252.7821 Red. masses -- 1.1094 1.1076 1.0911 Frc consts -- 6.6527 6.6791 6.8020 IR Inten -- 7.7662 10.4337 1.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 8 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.02 1.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.06 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.11 0.05 0.09 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.35 0.45 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 0.49 -0.29 0.25 0.00 0.00 0.00 -0.01 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.06 -0.07 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.04 0.14 0.25 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.70 0.55 -0.09 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.05 0.19 -0.26 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 265 266 267 A A A Frequencies -- 3574.9027 3649.8901 3705.7143 Red. masses -- 1.0675 1.0681 1.0655 Frc consts -- 8.0383 8.3836 8.6206 IR Inten -- 309.3473 445.8376 62.5403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.05 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.81 -0.39 0.43 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 72 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 79 1 0.00 0.00 0.00 0.00 0.01 0.02 0.16 0.42 0.89 80 8 0.00 0.00 0.00 -0.04 0.03 0.04 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 0.65 -0.43 -0.62 -0.01 0.01 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 3709.7010 3727.6776 3727.9824 Red. masses -- 1.0652 1.0656 1.0662 Frc consts -- 8.6368 8.7242 8.7301 IR Inten -- 59.3117 45.5745 17.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.02 -0.05 0.01 0.01 -0.03 13 1 0.00 0.00 0.00 -0.13 -0.23 0.77 -0.09 -0.17 0.55 14 8 0.00 0.00 0.00 0.04 0.01 0.01 -0.05 -0.01 -0.01 15 1 0.00 0.00 0.00 -0.57 -0.09 -0.10 0.79 0.12 0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.71 0.39 0.58 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 271 272 273 A A A Frequencies -- 3741.6060 3744.7892 3753.2025 Red. masses -- 1.0666 1.0663 1.0667 Frc consts -- 8.7974 8.8106 8.8530 IR Inten -- 49.4947 66.7939 57.3737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 37 8 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.07 0.96 0.25 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.83 0.14 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.05 -0.03 -0.02 0.00 0.00 0.00 77 1 0.01 0.00 0.00 0.84 0.47 0.25 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 19 and mass 38.96371 Molecular mass: 799.15466 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99176 -0.12783 -0.00785 Y 0.03329 0.19808 0.97962 Z 0.12367 0.97182 -0.20070 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00386 0.00181 0.00166 Rotational constants (GHZ): 0.08041 0.03769 0.03453 Zero-point vibrational energy 1918439.7 (Joules/Mol) 458.51809 (Kcal/Mol) Warning -- explicit consideration of 94 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.77 27.01 31.87 39.68 40.26 (Kelvin) 47.69 53.69 57.23 63.42 71.96 77.21 80.18 96.90 102.99 108.99 120.04 122.04 123.78 138.59 148.02 149.10 157.71 162.76 167.45 172.73 182.22 184.16 186.03 192.44 198.53 206.20 210.14 218.47 227.87 233.69 243.87 248.09 251.60 258.31 262.85 277.97 300.00 301.06 302.99 319.82 336.86 344.36 356.33 374.69 376.11 389.72 396.16 411.74 416.64 422.41 442.73 447.36 461.45 466.55 476.36 481.55 484.40 499.41 509.42 524.87 537.79 540.79 552.50 564.14 579.46 593.64 596.80 603.13 608.76 629.28 645.42 654.63 657.71 670.97 675.34 682.97 695.13 698.31 733.54 762.91 795.67 804.36 810.50 836.05 844.34 857.33 868.18 871.36 883.62 916.22 943.61 975.20 990.62 997.51 1016.47 1032.40 1083.30 1097.54 1113.73 1118.92 1134.93 1156.99 1169.37 1171.93 1177.66 1192.47 1216.67 1227.41 1231.33 1254.14 1266.20 1267.11 1274.23 1297.34 1306.01 1329.08 1336.68 1348.94 1349.84 1360.81 1373.25 1403.06 1441.90 1448.20 1463.78 1475.29 1481.12 1482.13 1507.67 1512.24 1522.50 1529.90 1541.08 1551.77 1557.82 1575.00 1577.17 1583.47 1585.79 1598.11 1602.81 1607.82 1610.92 1621.78 1630.91 1632.60 1649.94 1661.60 1671.85 1672.57 1685.33 1691.89 1696.90 1698.18 1701.22 1706.12 1716.70 1730.20 1735.08 1752.90 1753.02 1761.57 1787.30 1790.80 1797.08 1798.41 1800.96 1808.69 1822.44 1825.01 1832.03 1840.88 1857.99 1858.97 1878.88 1887.75 1898.50 1903.01 1914.76 1919.49 1925.83 1940.37 1942.34 1958.40 1970.48 1971.67 1980.38 1982.28 1984.38 1993.49 1996.16 2002.67 2010.56 2015.46 2024.43 2030.66 2032.23 2039.72 2043.61 2057.80 2068.83 2072.35 2078.64 2080.21 2084.34 2091.12 2097.95 2106.84 2111.88 2113.84 2120.67 2147.60 2150.23 2153.46 2166.20 2174.85 2177.72 2179.24 2187.06 2187.59 2195.98 2210.74 2212.86 2462.32 2522.58 2616.27 2646.70 2650.29 4322.26 4326.42 4341.04 4350.10 4351.87 4355.01 4383.34 4388.55 4400.18 4401.88 4430.10 4432.30 4436.97 4438.36 4441.52 4444.84 4490.43 4495.89 4503.95 4536.85 4549.88 4550.99 4551.45 4564.51 4573.59 4582.64 4584.71 4585.79 4590.21 4602.92 4680.02 5143.48 5251.37 5331.69 5337.43 5363.29 5363.73 5383.33 5387.91 5400.01 Zero-point correction= 0.730695 (Hartree/Particle) Thermal correction to Energy= 0.785338 Thermal correction to Enthalpy= 0.786282 Thermal correction to Gibbs Free Energy= 0.639259 Sum of electronic and zero-point Energies= -3495.342778 Sum of electronic and thermal Energies= -3495.288135 Sum of electronic and thermal Enthalpies= -3495.287191 Sum of electronic and thermal Free Energies= -3495.434214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 492.807 201.679 309.438 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.913 Rotational 0.889 2.981 39.260 Vibrational 491.030 195.717 224.265 Vibration 1 0.593 1.986 6.854 Vibration 2 0.593 1.986 6.760 Vibration 3 0.593 1.985 6.432 Vibration 4 0.593 1.984 5.996 Vibration 5 0.593 1.984 5.967 Vibration 6 0.594 1.983 5.632 Vibration 7 0.594 1.982 5.397 Vibration 8 0.594 1.981 5.270 Vibration 9 0.595 1.980 5.067 Vibration 10 0.595 1.978 4.817 Vibration 11 0.596 1.976 4.678 Vibration 12 0.596 1.975 4.603 Vibration 13 0.598 1.970 4.229 Vibration 14 0.598 1.968 4.109 Vibration 15 0.599 1.965 3.998 Vibration 16 0.600 1.961 3.808 Vibration 17 0.601 1.960 3.776 Vibration 18 0.601 1.959 3.748 Vibration 19 0.603 1.952 3.527 Vibration 20 0.605 1.947 3.399 Vibration 21 0.605 1.946 3.385 Vibration 22 0.606 1.942 3.276 Vibration 23 0.607 1.939 3.215 Vibration 24 0.608 1.936 3.160 Vibration 25 0.609 1.933 3.099 Vibration 26 0.611 1.926 2.996 Vibration 27 0.611 1.925 2.976 Vibration 28 0.612 1.924 2.956 Vibration 29 0.613 1.920 2.891 Vibration 30 0.614 1.915 2.832 Vibration 31 0.616 1.910 2.759 Vibration 32 0.617 1.907 2.723 Vibration 33 0.619 1.901 2.649 Vibration 34 0.621 1.893 2.569 Vibration 35 0.623 1.889 2.521 Vibration 36 0.625 1.880 2.441 Vibration 37 0.626 1.876 2.409 Vibration 38 0.627 1.873 2.382 Vibration 39 0.629 1.867 2.333 Vibration 40 0.630 1.863 2.301 Vibration 41 0.635 1.849 2.197 Vibration 42 0.642 1.828 2.057 Vibration 43 0.642 1.827 2.050 Vibration 44 0.643 1.825 2.039 Vibration 45 0.648 1.807 1.940 Vibration 46 0.654 1.789 1.847 Vibration 47 0.657 1.780 1.808 Vibration 48 0.661 1.767 1.747 Vibration 49 0.668 1.745 1.659 Vibration 50 0.669 1.743 1.652 Vibration 51 0.675 1.727 1.591 Vibration 52 0.677 1.719 1.562 Vibration 53 0.684 1.699 1.497 Vibration 54 0.686 1.693 1.476 Vibration 55 0.688 1.686 1.453 Vibration 56 0.698 1.659 1.375 Vibration 57 0.700 1.653 1.357 Vibration 58 0.706 1.634 1.306 Vibration 59 0.709 1.627 1.289 Vibration 60 0.713 1.613 1.255 Vibration 61 0.716 1.606 1.237 Vibration 62 0.717 1.602 1.228 Vibration 63 0.725 1.581 1.179 Vibration 64 0.730 1.567 1.148 Vibration 65 0.738 1.545 1.102 Vibration 66 0.745 1.526 1.064 Vibration 67 0.747 1.522 1.056 Vibration 68 0.753 1.504 1.023 Vibration 69 0.760 1.487 0.992 Vibration 70 0.768 1.464 0.953 Vibration 71 0.776 1.443 0.917 Vibration 72 0.778 1.438 0.910 Vibration 73 0.782 1.429 0.895 Vibration 74 0.785 1.420 0.881 Vibration 75 0.798 1.389 0.835 Vibration 76 0.808 1.364 0.800 Vibration 77 0.813 1.350 0.781 Vibration 78 0.815 1.345 0.775 Vibration 79 0.824 1.325 0.748 Vibration 80 0.826 1.318 0.739 Vibration 81 0.831 1.306 0.725 Vibration 82 0.839 1.287 0.702 Vibration 83 0.841 1.283 0.696 Vibration 84 0.865 1.228 0.634 Vibration 85 0.885 1.183 0.587 Vibration 86 0.908 1.133 0.538 Vibration 87 0.915 1.120 0.526 Vibration 88 0.919 1.111 0.517 Vibration 89 0.938 1.072 0.483 Vibration 90 0.944 1.060 0.473 Vibration 91 0.954 1.041 0.457 Vibration 92 0.962 1.025 0.444 Vibration 93 0.964 1.020 0.440 Vibration 94 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot -294.037964 -677.047433 Total V=0 42.057726 96.841494 Vib (Bot) -310.914948 -715.908126 Vib (Bot) 1 0.115681D+02 1.063263 2.448254 Vib (Bot) 2 0.110367D+02 1.042841 2.401230 Vib (Bot) 3 0.935138D+01 0.970876 2.235524 Vib (Bot) 4 0.750852D+01 0.875554 2.016038 Vib (Bot) 5 0.739929D+01 0.869190 2.001384 Vib (Bot) 6 0.624531D+01 0.795554 1.831831 Vib (Bot) 7 0.554577D+01 0.743962 1.713035 Vib (Bot) 8 0.520153D+01 0.716131 1.648953 Vib (Bot) 9 0.469267D+01 0.671420 1.546002 Vib (Bot) 10 0.413346D+01 0.616314 1.419115 Vib (Bot) 11 0.385082D+01 0.585553 1.348285 Vib (Bot) 12 0.370735D+01 0.569063 1.310316 Vib (Bot) 13 0.306324D+01 0.486181 1.119472 Vib (Bot) 14 0.288056D+01 0.459476 1.057983 Vib (Bot) 15 0.272052D+01 0.434652 1.000823 Vib (Bot) 16 0.246696D+01 0.392162 0.902987 Vib (Bot) 17 0.242600D+01 0.384890 0.886243 Vib (Bot) 18 0.239154D+01 0.378677 0.871936 Vib (Bot) 19 0.213205D+01 0.328798 0.757084 Vib (Bot) 20 0.199374D+01 0.299668 0.690011 Vib (Bot) 21 0.197901D+01 0.296448 0.682596 Vib (Bot) 22 0.186865D+01 0.271528 0.625217 Vib (Bot) 23 0.180925D+01 0.257498 0.592910 Vib (Bot) 24 0.175732D+01 0.244852 0.563792 Vib (Bot) 25 0.170215D+01 0.230998 0.531893 Vib (Bot) 26 0.161106D+01 0.207111 0.476892 Vib (Bot) 27 0.159348D+01 0.202345 0.465917 Vib (Bot) 28 0.157695D+01 0.197819 0.455494 Vib (Bot) 29 0.152272D+01 0.182620 0.420498 Vib (Bot) 30 0.147438D+01 0.168610 0.388239 Vib (Bot) 31 0.141747D+01 0.151515 0.348877 Vib (Bot) 32 0.138990D+01 0.142982 0.329228 Vib (Bot) 33 0.133464D+01 0.125364 0.288660 Vib (Bot) 34 0.127713D+01 0.106236 0.244616 Vib (Bot) 35 0.124377D+01 0.094742 0.218151 Vib (Bot) 36 0.118915D+01 0.075237 0.173239 Vib (Bot) 37 0.116781D+01 0.067371 0.155127 Vib (Bot) 38 0.115058D+01 0.060917 0.140267 Vib (Bot) 39 0.111890D+01 0.048791 0.112345 Vib (Bot) 40 0.109838D+01 0.040751 0.093833 Vib (Bot) 41 0.103471D+01 0.014819 0.034121 Vib (Bot) 42 0.953121D+00 -0.020852 -0.048013 Vib (Bot) 43 0.949483D+00 -0.022513 -0.051838 Vib (Bot) 44 0.942914D+00 -0.025528 -0.058780 Vib (Bot) 45 0.888998D+00 -0.051099 -0.117661 Vib (Bot) 46 0.839701D+00 -0.075875 -0.174709 Vib (Bot) 47 0.819495D+00 -0.086454 -0.199067 Vib (Bot) 48 0.788920D+00 -0.102967 -0.237091 Vib (Bot) 49 0.745683D+00 -0.127446 -0.293455 Vib (Bot) 50 0.742507D+00 -0.129299 -0.297723 Vib (Bot) 51 0.713164D+00 -0.146811 -0.338044 Vib (Bot) 52 0.699958D+00 -0.154928 -0.356734 Vib (Bot) 53 0.669638D+00 -0.174160 -0.401019 Vib (Bot) 54 0.660526D+00 -0.180110 -0.414718 Vib (Bot) 55 0.650081D+00 -0.187032 -0.430658 Vib (Bot) 56 0.615318D+00 -0.210900 -0.485616 Vib (Bot) 57 0.607821D+00 -0.216224 -0.497874 Vib (Bot) 58 0.585872D+00 -0.232197 -0.534653 Vib (Bot) 59 0.578230D+00 -0.237900 -0.547784 Vib (Bot) 60 0.563965D+00 -0.248748 -0.572763 Vib (Bot) 61 0.556642D+00 -0.254424 -0.585833 Vib (Bot) 62 0.552675D+00 -0.257530 -0.592985 Vib (Bot) 63 0.532529D+00 -0.273657 -0.630118 Vib (Bot) 64 0.519713D+00 -0.284236 -0.654478 Vib (Bot) 65 0.500824D+00 -0.300315 -0.691501 Vib (Bot) 66 0.485812D+00 -0.313532 -0.721934 Vib (Bot) 67 0.482423D+00 -0.316572 -0.728935 Vib (Bot) 68 0.469514D+00 -0.328351 -0.756057 Vib (Bot) 69 0.457189D+00 -0.339905 -0.782659 Vib (Bot) 70 0.441665D+00 -0.354907 -0.817203 Vib (Bot) 71 0.427957D+00 -0.368600 -0.848733 Vib (Bot) 72 0.424992D+00 -0.371620 -0.855686 Vib (Bot) 73 0.419127D+00 -0.377654 -0.869581 Vib (Bot) 74 0.414008D+00 -0.382991 -0.881870 Vib (Bot) 75 0.396078D+00 -0.402219 -0.926143 Vib (Bot) 76 0.382718D+00 -0.417121 -0.960457 Vib (Bot) 77 0.375369D+00 -0.425542 -0.979847 Vib (Bot) 78 0.372961D+00 -0.428336 -0.986281 Vib (Bot) 79 0.362799D+00 -0.440334 -1.013907 Vib (Bot) 80 0.359540D+00 -0.444252 -1.022928 Vib (Bot) 81 0.353929D+00 -0.451084 -1.038660 Vib (Bot) 82 0.345235D+00 -0.461885 -1.063529 Vib (Bot) 83 0.343003D+00 -0.464703 -1.070017 Vib (Bot) 84 0.319542D+00 -0.495472 -1.140866 Vib (Bot) 85 0.301540D+00 -0.520656 -1.198854 Vib (Bot) 86 0.282949D+00 -0.548292 -1.262489 Vib (Bot) 87 0.278261D+00 -0.555548 -1.279196 Vib (Bot) 88 0.275007D+00 -0.560656 -1.290957 Vib (Bot) 89 0.261954D+00 -0.581774 -1.339585 Vib (Bot) 90 0.257880D+00 -0.588582 -1.355261 Vib (Bot) 91 0.251650D+00 -0.599203 -1.379715 Vib (Bot) 92 0.246586D+00 -0.608031 -1.400042 Vib (Bot) 93 0.245128D+00 -0.610607 -1.405974 Vib (Bot) 94 0.239588D+00 -0.620535 -1.428835 Vib (V=0) 25.180742 57.980802 Vib (V=0) 1 0.120789D+02 1.082029 2.491463 Vib (V=0) 2 0.115481D+02 1.062509 2.446518 Vib (V=0) 3 0.986474D+01 0.994086 2.288967 Vib (V=0) 4 0.802515D+01 0.904453 2.082580 Vib (V=0) 5 0.791617D+01 0.898515 2.068907 Vib (V=0) 6 0.676530D+01 0.830287 1.911806 Vib (V=0) 7 0.606826D+01 0.783064 1.803072 Vib (V=0) 8 0.572551D+01 0.757814 1.744931 Vib (V=0) 9 0.521924D+01 0.717607 1.652351 Vib (V=0) 10 0.466359D+01 0.668720 1.539786 Vib (V=0) 11 0.438314D+01 0.641785 1.477765 Vib (V=0) 12 0.424091D+01 0.627459 1.444778 Vib (V=0) 13 0.360378D+01 0.556758 1.281982 Vib (V=0) 14 0.342363D+01 0.534487 1.230701 Vib (V=0) 15 0.326608D+01 0.514027 1.183592 Vib (V=0) 16 0.301712D+01 0.479593 1.104303 Vib (V=0) 17 0.297699D+01 0.473777 1.090912 Vib (V=0) 18 0.294325D+01 0.468827 1.079513 Vib (V=0) 19 0.268990D+01 0.429735 0.989502 Vib (V=0) 20 0.255548D+01 0.407472 0.938239 Vib (V=0) 21 0.254119D+01 0.405038 0.932634 Vib (V=0) 22 0.243439D+01 0.386390 0.889696 Vib (V=0) 23 0.237706D+01 0.376041 0.865866 Vib (V=0) 24 0.232707D+01 0.366810 0.844610 Vib (V=0) 25 0.227407D+01 0.356804 0.821571 Vib (V=0) 26 0.218686D+01 0.339822 0.782469 Vib (V=0) 27 0.217008D+01 0.336476 0.774764 Vib (V=0) 28 0.215432D+01 0.333311 0.767476 Vib (V=0) 29 0.210271D+01 0.322779 0.743226 Vib (V=0) 30 0.205686D+01 0.313204 0.721179 Vib (V=0) 31 0.200307D+01 0.301697 0.694683 Vib (V=0) 32 0.197709D+01 0.296028 0.681629 Vib (V=0) 33 0.192522D+01 0.284481 0.655042 Vib (V=0) 34 0.187152D+01 0.272194 0.626750 Vib (V=0) 35 0.184051D+01 0.264939 0.610044 Vib (V=0) 36 0.178999D+01 0.252851 0.582211 Vib (V=0) 37 0.177034D+01 0.248058 0.571174 Vib (V=0) 38 0.175453D+01 0.244160 0.562199 Vib (V=0) 39 0.172553D+01 0.236924 0.545537 Vib (V=0) 40 0.170683D+01 0.232189 0.534636 Vib (V=0) 41 0.164918D+01 0.217269 0.500281 Vib (V=0) 42 0.157631D+01 0.197641 0.455086 Vib (V=0) 43 0.157309D+01 0.196753 0.453041 Vib (V=0) 44 0.156728D+01 0.195147 0.449342 Vib (V=0) 45 0.151996D+01 0.181832 0.418684 Vib (V=0) 46 0.147729D+01 0.169466 0.390210 Vib (V=0) 47 0.145999D+01 0.164349 0.378427 Vib (V=0) 48 0.143402D+01 0.156555 0.360482 Vib (V=0) 49 0.139780D+01 0.145445 0.334899 Vib (V=0) 50 0.139516D+01 0.144625 0.333011 Vib (V=0) 51 0.137098D+01 0.137030 0.315524 Vib (V=0) 52 0.136020D+01 0.133602 0.307631 Vib (V=0) 53 0.133571D+01 0.125713 0.289464 Vib (V=0) 54 0.132843D+01 0.123338 0.283997 Vib (V=0) 55 0.132013D+01 0.120615 0.277727 Vib (V=0) 56 0.129285D+01 0.111549 0.256852 Vib (V=0) 57 0.128705D+01 0.109595 0.252352 Vib (V=0) 58 0.127023D+01 0.103881 0.239194 Vib (V=0) 59 0.126443D+01 0.101894 0.234619 Vib (V=0) 60 0.125370D+01 0.098192 0.226095 Vib (V=0) 61 0.124823D+01 0.096295 0.221728 Vib (V=0) 62 0.124529D+01 0.095269 0.219365 Vib (V=0) 63 0.123047D+01 0.090071 0.207397 Vib (V=0) 64 0.122118D+01 0.086780 0.199818 Vib (V=0) 65 0.120769D+01 0.081955 0.188709 Vib (V=0) 66 0.119715D+01 0.078147 0.179941 Vib (V=0) 67 0.119479D+01 0.077291 0.177970 Vib (V=0) 68 0.118589D+01 0.074044 0.170493 Vib (V=0) 69 0.117751D+01 0.070965 0.163403 Vib (V=0) 70 0.116713D+01 0.067121 0.154552 Vib (V=0) 71 0.115814D+01 0.063761 0.146815 Vib (V=0) 72 0.115621D+01 0.063039 0.145152 Vib (V=0) 73 0.115243D+01 0.061615 0.141875 Vib (V=0) 74 0.114916D+01 0.060379 0.139027 Vib (V=0) 75 0.113787D+01 0.056093 0.129158 Vib (V=0) 76 0.112966D+01 0.052948 0.121918 Vib (V=0) 77 0.112522D+01 0.051238 0.117980 Vib (V=0) 78 0.112378D+01 0.050681 0.116697 Vib (V=0) 79 0.111776D+01 0.048347 0.111323 Vib (V=0) 80 0.111585D+01 0.047605 0.109615 Vib (V=0) 81 0.111259D+01 0.046335 0.106690 Vib (V=0) 82 0.110761D+01 0.044386 0.102203 Vib (V=0) 83 0.110634D+01 0.043889 0.101059 Vib (V=0) 84 0.109339D+01 0.038774 0.089280 Vib (V=0) 85 0.108389D+01 0.034985 0.080555 Vib (V=0) 86 0.107451D+01 0.031210 0.071863 Vib (V=0) 87 0.107221D+01 0.030282 0.069726 Vib (V=0) 88 0.107064D+01 0.029643 0.068256 Vib (V=0) 89 0.106446D+01 0.027131 0.062472 Vib (V=0) 90 0.106259D+01 0.026364 0.060705 Vib (V=0) 91 0.105976D+01 0.025206 0.058040 Vib (V=0) 92 0.105750D+01 0.024280 0.055906 Vib (V=0) 93 0.105686D+01 0.024016 0.055298 Vib (V=0) 94 0.105444D+01 0.023021 0.053009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887976D+09 8.948401 20.604456 Rotational 0.848365D+08 7.928583 18.256236 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000027 0.000001382 0.000012974 2 6 0.000010435 0.000011628 0.000011430 3 6 0.000000789 -0.000007865 -0.000003918 4 6 0.000000872 0.000002800 0.000000361 5 6 -0.000002039 0.000001037 -0.000001805 6 1 0.000000265 -0.000000104 0.000000327 7 1 -0.000000661 0.000000778 -0.000000915 8 1 0.000001145 0.000003364 -0.000000035 9 1 -0.000001994 -0.000000639 0.000000508 10 8 -0.000008196 -0.000002541 -0.000011034 11 8 0.000002663 -0.000013663 0.000004803 12 8 0.000001079 0.000004871 -0.000004401 13 1 -0.000002065 -0.000002518 0.000001256 14 8 -0.000000042 0.000000886 -0.000000859 15 1 0.000000498 0.000000750 0.000002002 16 6 0.000000808 0.000010400 -0.000015498 17 8 0.000000244 -0.000004786 0.000006404 18 8 -0.000000645 -0.000003503 0.000000573 19 6 0.000002290 0.000009359 -0.000002756 20 1 -0.000001145 0.000003468 0.000001038 21 1 -0.000000419 0.000002303 0.000001797 22 1 -0.000000061 0.000004029 0.000001652 23 6 0.000000250 -0.000007489 0.000000590 24 6 0.000003248 -0.000009897 -0.000001308 25 6 0.000002327 0.000006172 0.000010821 26 6 -0.000003254 0.000000299 0.000000919 27 6 0.000003049 -0.000000264 -0.000008391 28 1 0.000000540 -0.000003018 -0.000000176 29 1 0.000002554 -0.000002251 0.000000988 30 1 0.000000433 -0.000004073 0.000001939 31 1 -0.000000135 -0.000002274 0.000000287 32 1 -0.000003284 -0.000000727 0.000001234 33 8 0.000003401 0.000007313 -0.000006155 34 8 -0.000010609 -0.000004947 0.000005617 35 8 0.000002868 -0.000005930 -0.000005841 36 1 0.000001222 -0.000002267 0.000004868 37 8 0.000000331 -0.000003608 0.000002061 38 1 0.000001181 -0.000002117 0.000001668 39 6 0.000003842 0.000000625 0.000005976 40 8 0.000000513 -0.000005082 -0.000003333 41 8 -0.000001902 -0.000004211 -0.000005230 42 6 0.000002882 0.000003242 0.000001976 43 6 -0.000002889 0.000005468 -0.000005780 44 6 -0.000001366 -0.000004085 0.000004162 45 6 0.000001024 -0.000001868 0.000002021 46 6 0.000000667 0.000000494 0.000000546 47 1 0.000001128 -0.000003700 0.000000922 48 1 0.000000708 0.000000820 0.000002583 49 1 -0.000000012 -0.000001934 0.000001837 50 1 0.000000150 -0.000002447 0.000001549 51 1 0.000000983 0.000000710 0.000001429 52 8 0.000000079 -0.000002551 0.000005182 53 8 0.000003131 0.000001344 -0.000004146 54 8 0.000002469 -0.000000661 -0.000000746 55 1 -0.000000398 -0.000000676 0.000002357 56 8 0.000000347 -0.000000172 0.000003839 57 1 0.000001176 -0.000000552 0.000003765 58 6 -0.000010578 -0.000019051 -0.000011940 59 8 0.000009207 0.000005746 0.000003623 60 8 0.000002527 0.000002307 0.000004789 61 6 -0.000007069 -0.000003731 -0.000007247 62 1 -0.000000861 -0.000002353 -0.000001405 63 1 0.000001150 -0.000002133 -0.000000405 64 1 0.000000944 -0.000000979 0.000001289 65 6 -0.000000450 0.000009616 -0.000005951 66 6 -0.000004288 0.000009334 0.000001926 67 6 -0.000001348 0.000000657 -0.000002409 68 6 0.000006998 0.000000970 0.000001131 69 6 -0.000000184 0.000003746 0.000010847 70 1 -0.000000258 0.000002877 0.000001879 71 1 -0.000002353 0.000000714 -0.000001489 72 1 -0.000001480 0.000004110 -0.000001399 73 1 0.000000888 0.000002402 -0.000000016 74 1 0.000000287 0.000000667 -0.000003129 75 8 0.000000988 -0.000005034 0.000001816 76 8 0.000002249 -0.000000166 -0.000005107 77 1 -0.000002256 0.000004655 -0.000002571 78 8 0.000002727 0.000003786 -0.000004937 79 1 -0.000002123 0.000000527 -0.000002147 80 8 -0.000010059 0.000005767 0.000001093 81 1 0.000001269 -0.000001611 -0.000000253 82 6 0.000000370 0.000002719 -0.000000457 83 8 -0.000001849 0.000002021 0.000002987 84 8 0.000000968 0.000001363 0.000001433 85 6 0.000001317 0.000001861 0.000000217 86 1 0.000000039 0.000001696 0.000002128 87 1 -0.000000301 0.000002796 0.000000503 88 1 0.000000150 0.000003568 0.000002215 89 6 -0.000000576 -0.000002423 -0.000002651 90 1 -0.000000707 -0.000002251 -0.000003802 91 1 -0.000000623 -0.000002995 -0.000003859 92 1 -0.000000601 -0.000002442 -0.000004115 93 19 -0.000004564 0.000000142 -0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019051 RMS 0.000004189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 23 18:11:10 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000017511 RMS 0.000003594 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00049 0.00112 0.00177 0.00220 0.00228 Eigenvalues --- 0.00241 0.00257 0.00264 0.00306 0.00336 Eigenvalues --- 0.00373 0.00387 0.00394 0.00426 0.00445 Eigenvalues --- 0.00449 0.00513 0.00577 0.00629 0.00641 Eigenvalues --- 0.00661 0.00671 0.00745 0.00822 0.00932 Eigenvalues --- 0.01023 0.01097 0.01128 0.01231 0.01396 Eigenvalues --- 0.01442 0.01593 0.01807 0.01934 0.01968 Eigenvalues --- 0.02062 0.02235 0.02358 0.02513 0.02576 Eigenvalues --- 0.02697 0.02977 0.03028 0.03188 0.03255 Eigenvalues --- 0.03778 0.03845 0.03938 0.04037 0.04214 Eigenvalues --- 0.04292 0.04404 0.04549 0.04591 0.04684 Eigenvalues --- 0.04800 0.04954 0.05092 0.05146 0.05160 Eigenvalues --- 0.05257 0.05271 0.05368 0.05399 0.05541 Eigenvalues --- 0.05553 0.05602 0.05697 0.05705 0.05750 Eigenvalues --- 0.05961 0.06028 0.06152 0.06233 0.06259 Eigenvalues --- 0.06431 0.06496 0.06594 0.06656 0.06723 Eigenvalues --- 0.06789 0.06837 0.07048 0.07129 0.07182 Eigenvalues --- 0.07212 0.07250 0.07400 0.07757 0.07969 Eigenvalues --- 0.07978 0.08075 0.08306 0.08566 0.08579 Eigenvalues --- 0.08737 0.08796 0.08848 0.08911 0.08986 Eigenvalues --- 0.09033 0.09041 0.09158 0.09513 0.09732 Eigenvalues --- 0.09957 0.10181 0.10279 0.10792 0.11431 Eigenvalues --- 0.11705 0.12449 0.12538 0.12685 0.12833 Eigenvalues --- 0.12946 0.13012 0.13154 0.13405 0.13962 Eigenvalues --- 0.14450 0.14968 0.15527 0.15653 0.15901 Eigenvalues --- 0.16149 0.16274 0.16692 0.16906 0.16948 Eigenvalues --- 0.17112 0.17127 0.17435 0.17542 0.17765 Eigenvalues --- 0.17912 0.18335 0.18474 0.18589 0.18636 Eigenvalues --- 0.18706 0.18769 0.18811 0.18918 0.19013 Eigenvalues --- 0.19094 0.19139 0.19224 0.19266 0.19397 Eigenvalues --- 0.19454 0.19726 0.19900 0.20212 0.20350 Eigenvalues --- 0.20620 0.20935 0.21318 0.21441 0.21509 Eigenvalues --- 0.21724 0.22072 0.22392 0.22434 0.22684 Eigenvalues --- 0.22812 0.22914 0.23461 0.23570 0.23776 Eigenvalues --- 0.23899 0.24257 0.24384 0.24681 0.25036 Eigenvalues --- 0.25078 0.25347 0.25510 0.25947 0.26321 Eigenvalues --- 0.26491 0.26637 0.27507 0.27796 0.28153 Eigenvalues --- 0.29012 0.29824 0.30030 0.30225 0.30508 Eigenvalues --- 0.30662 0.30915 0.31670 0.31740 0.31881 Eigenvalues --- 0.31917 0.32061 0.32170 0.32470 0.32654 Eigenvalues --- 0.32736 0.32880 0.32945 0.33066 0.33277 Eigenvalues --- 0.33354 0.33454 0.33845 0.34065 0.34077 Eigenvalues --- 0.34192 0.34559 0.34577 0.34685 0.34715 Eigenvalues --- 0.34792 0.34843 0.34867 0.34913 0.35006 Eigenvalues --- 0.35083 0.35122 0.35239 0.35304 0.35544 Eigenvalues --- 0.35760 0.36037 0.36105 0.36330 0.36403 Eigenvalues --- 0.36485 0.37070 0.37153 0.37296 0.37637 Eigenvalues --- 0.37853 0.37959 0.38005 0.38587 0.38706 Eigenvalues --- 0.39134 0.39655 0.39890 0.39901 0.40376 Eigenvalues --- 0.42037 0.42658 0.42981 0.44283 0.45699 Eigenvalues --- 0.45932 0.47172 0.47854 0.47930 0.49638 Eigenvalues --- 0.49818 0.50030 0.50240 0.50396 0.50512 Eigenvalues --- 0.50685 0.52048 0.55322 0.60660 0.69771 Eigenvalues --- 0.80717 0.83186 0.87787 0.90570 0.90623 Eigenvalues --- 1.32581 1.92699 3.15201 Angle between quadratic step and forces= 83.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040074 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.67D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53574 0.00000 0.00000 -0.00001 -0.00001 2.53573 R2 2.57815 0.00000 0.00000 0.00004 0.00004 2.57819 R3 2.83075 0.00000 0.00000 -0.00002 -0.00002 2.83073 R4 2.89557 0.00000 0.00000 0.00000 0.00000 2.89557 R5 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R6 2.75480 -0.00001 0.00000 -0.00006 -0.00006 2.75474 R7 2.62352 0.00000 0.00000 0.00001 0.00001 2.62353 R8 2.89765 0.00000 0.00000 -0.00001 -0.00001 2.89765 R9 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08083 R10 2.66806 0.00000 0.00000 0.00001 0.00001 2.66807 R11 2.83464 0.00000 0.00000 0.00000 0.00000 2.83463 R12 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R13 2.70117 0.00000 0.00000 0.00001 0.00001 2.70117 R14 2.04494 0.00000 0.00000 0.00000 0.00000 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Job cpu time: 1 days 1 hours 34 minutes 19.0 seconds. File lengths (MBytes): RWF= 8210 Int= 0 D2E= 0 Chk= 64 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 18:11:11 2014.