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_input0549-185347/Gau-62978.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0549-185347/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 62979. 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 22-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0549-185347.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 Wed Oct 22 21:59:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0549.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -3.28507 -0.07875 1.75599 6 -3.19132 -1.51048 -0.14885 6 -4.44218 -0.75616 -0.70375 6 -4.40071 0.74519 -0.30893 6 -3.9487 0.89755 1.11582 1 -5.34984 -1.24929 -0.2768 1 -3.69132 1.31094 -0.97108 1 -4.20519 1.83103 1.63445 1 -3.29104 -2.61625 -0.24591 8 -2.93386 -1.29993 1.22311 8 -1.94439 -1.01849 -0.5887 8 -4.57387 -1.00367 -2.0777 1 -4.27928 -0.24041 -2.56024 8 -5.70806 1.23721 -0.50577 1 -5.71473 2.14679 -0.2386 6 -2.80327 0.06349 3.17518 8 -3.37247 -0.54564 4.24042 8 -1.87627 0.76409 3.53127 6 -4.47433 -1.40564 4.04176 1 -5.295 -0.90652 3.51526 1 -4.18124 -2.31368 3.50432 1 -4.77165 -1.65026 5.06524 6 -0.4295 -0.35695 -2.27101 6 0.88634 -1.12835 -0.42505 6 0.87949 -2.57106 -0.99529 6 -0.51778 -2.80525 -1.66859 6 -1.37306 -1.50296 -1.79789 1 -0.01121 -0.61488 -3.27594 1 1.0427 -3.28746 -0.15228 1 -0.36297 -3.18181 -2.71316 1 -2.17751 -1.67304 -2.55472 1 0.12557 -1.08515 0.40091 8 0.7134 -0.1598 -1.45281 8 1.97514 -0.63017 0.28451 8 1.84075 -2.78919 -1.99718 1 2.69373 -2.79606 -1.5645 8 -1.27146 -3.74617 -0.94234 1 -0.87938 -4.59346 -1.10695 6 -1.22124 0.95069 -2.43496 8 -0.92653 2.03075 -1.59986 8 -2.11845 1.11882 -3.22997 6 -1.18463 3.31972 -2.20294 1 -0.52268 4.0156 -1.67262 1 -0.94049 3.34138 -3.27182 1 -2.23617 3.59095 -2.0532 6 3.5937 1.14199 0.15151 6 4.73797 0.29235 2.09016 6 4.52897 -1.18305 1.63215 6 4.34545 -1.24442 0.09121 6 3.20489 -0.28397 -0.35085 1 4.53917 1.45027 -0.36367 1 3.63828 -1.61016 2.15131 1 5.28995 -0.9361 -0.42489 1 3.12973 -0.28239 -1.46551 1 4.57329 0.41424 3.1858 8 3.80404 1.20565 1.56004 8 5.98296 0.7488 1.6481 1 6.29316 1.40671 2.25517 8 5.55559 -2.03008 2.07043 1 6.38487 -1.68602 1.75824 8 4.02499 -2.53838 -0.37267 1 4.54018 -3.16071 0.12634 6 2.48518 2.16049 -0.12688 8 2.4813 3.05689 -1.14537 8 1.44359 2.3184 0.49404 6 3.58616 3.15189 -2.01827 1 4.49167 3.47979 -1.49546 1 3.77127 2.20791 -2.54339 1 3.26399 3.92031 -2.72656 19 -0.72281 1.89929 0.63411 NAtoms= 70 NQM= 70 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 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 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 16 1 12 16 16 12 1 1 1 39 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 NucSpn= 0 1 0 0 0 0 1 1 1 3 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 5.8500000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.3914660 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 19.0000000 Leave Link 101 at Wed Oct 22 21:59:04 2014, MaxMem= 1048576000 cpu: 1.8 (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) 1.3429 estimate D2E/DX2 ! ! R2 R(1,10) 1.3779 estimate D2E/DX2 ! ! R3 R(1,16) 1.5055 estimate D2E/DX2 ! ! R4 R(2,3) 1.5625 estimate D2E/DX2 ! ! R5 R(2,9) 1.1145 estimate D2E/DX2 ! ! R6 R(2,10) 1.4117 estimate D2E/DX2 ! ! R7 R(2,11) 1.4108 estimate D2E/DX2 ! ! R8 R(3,4) 1.553 estimate D2E/DX2 ! ! R9 R(3,6) 1.1177 estimate D2E/DX2 ! ! R10 R(3,12) 1.4023 estimate D2E/DX2 ! ! R11 R(4,5) 1.5025 estimate D2E/DX2 ! ! R12 R(4,7) 1.1233 estimate D2E/DX2 ! ! R13 R(4,14) 1.4107 estimate D2E/DX2 ! ! R14 R(5,8) 1.0983 estimate D2E/DX2 ! ! R15 R(11,27) 1.4224 estimate D2E/DX2 ! ! R16 R(12,13) 0.9498 estimate D2E/DX2 ! ! R17 R(14,15) 0.948 estimate D2E/DX2 ! ! R18 R(16,17) 1.3527 estimate D2E/DX2 ! ! R19 R(16,18) 1.2153 estimate D2E/DX2 ! ! R20 R(17,19) 1.4118 estimate D2E/DX2 ! ! R21 R(19,20) 1.0954 estimate D2E/DX2 ! ! R22 R(19,21) 1.0951 estimate D2E/DX2 ! ! R23 R(19,22) 1.0935 estimate D2E/DX2 ! ! R24 R(23,27) 1.558 estimate D2E/DX2 ! ! R25 R(23,28) 1.1187 estimate D2E/DX2 ! ! R26 R(23,33) 1.4193 estimate D2E/DX2 ! ! R27 R(23,39) 1.5374 estimate D2E/DX2 ! ! R28 R(24,25) 1.5513 estimate D2E/DX2 ! ! R29 R(24,32) 1.1238 estimate D2E/DX2 ! ! R30 R(24,33) 1.4228 estimate D2E/DX2 ! ! R31 R(24,34) 1.3918 estimate D2E/DX2 ! ! R32 R(25,26) 1.5686 estimate D2E/DX2 ! ! R33 R(25,29) 1.1183 estimate D2E/DX2 ! ! R34 R(25,35) 1.4055 estimate D2E/DX2 ! ! R35 R(26,27) 1.5634 estimate D2E/DX2 ! ! R36 R(26,30) 1.1211 estimate D2E/DX2 ! ! R37 R(26,37) 1.4074 estimate D2E/DX2 ! ! R38 R(27,31) 1.1175 estimate D2E/DX2 ! ! R39 R(34,50) 1.4268 estimate D2E/DX2 ! ! R40 R(35,36) 0.9565 estimate D2E/DX2 ! ! R41 R(37,38) 0.948 estimate D2E/DX2 ! ! R42 R(39,40) 1.3967 estimate D2E/DX2 ! ! R43 R(39,41) 1.2105 estimate D2E/DX2 ! ! R44 R(39,70) 3.2508 estimate D2E/DX2 ! ! R45 R(40,42) 1.4463 estimate D2E/DX2 ! ! R46 R(40,70) 2.2471 estimate D2E/DX2 ! ! R47 R(42,43) 1.0971 estimate D2E/DX2 ! ! R48 R(42,44) 1.0966 estimate D2E/DX2 ! ! R49 R(42,45) 1.0962 estimate D2E/DX2 ! ! R50 R(42,70) 3.2062 estimate D2E/DX2 ! ! R51 R(46,50) 1.5611 estimate D2E/DX2 ! ! R52 R(46,51) 1.12 estimate D2E/DX2 ! ! R53 R(46,56) 1.4256 estimate D2E/DX2 ! ! R54 R(46,63) 1.5309 estimate D2E/DX2 ! ! R55 R(47,48) 1.5589 estimate D2E/DX2 ! ! R56 R(47,55) 1.1146 estimate D2E/DX2 ! ! R57 R(47,56) 1.4097 estimate D2E/DX2 ! ! R58 R(47,57) 1.3978 estimate D2E/DX2 ! ! R59 R(48,49) 1.553 estimate D2E/DX2 ! ! R60 R(48,52) 1.1159 estimate D2E/DX2 ! ! R61 R(48,59) 1.4012 estimate D2E/DX2 ! ! R62 R(49,50) 1.5552 estimate D2E/DX2 ! ! R63 R(49,53) 1.1196 estimate D2E/DX2 ! ! R64 R(49,61) 1.4115 estimate D2E/DX2 ! ! R65 R(50,54) 1.1172 estimate D2E/DX2 ! ! R66 R(57,58) 0.9474 estimate D2E/DX2 ! ! R67 R(59,60) 0.9506 estimate D2E/DX2 ! ! R68 R(61,62) 0.9496 estimate D2E/DX2 ! ! R69 R(63,64) 1.3568 estimate D2E/DX2 ! ! R70 R(63,65) 1.2229 estimate D2E/DX2 ! ! R71 R(63,70) 3.3073 estimate D2E/DX2 ! ! R72 R(64,66) 1.4113 estimate D2E/DX2 ! ! R73 R(65,70) 2.211 estimate D2E/DX2 ! ! R74 R(66,67) 1.0958 estimate D2E/DX2 ! ! R75 R(66,68) 1.096 estimate D2E/DX2 ! ! R76 R(66,69) 1.0936 estimate D2E/DX2 ! ! A1 A(5,1,10) 125.8679 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.6058 estimate D2E/DX2 ! ! A3 A(10,1,16) 111.5139 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.1121 estimate D2E/DX2 ! ! A5 A(3,2,10) 114.7794 estimate D2E/DX2 ! ! A6 A(3,2,11) 115.3708 estimate D2E/DX2 ! ! A7 A(9,2,10) 104.4144 estimate D2E/DX2 ! ! A8 A(9,2,11) 113.4488 estimate D2E/DX2 ! ! A9 A(10,2,11) 95.1514 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.7964 estimate D2E/DX2 ! ! A11 A(2,3,6) 107.5443 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.7505 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.5548 estimate D2E/DX2 ! ! A14 A(4,3,12) 114.9767 estimate D2E/DX2 ! ! A15 A(6,3,12) 102.7167 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.313 estimate D2E/DX2 ! ! A17 A(3,4,7) 110.7276 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.0796 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.5365 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.0714 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.1091 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.8029 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.5459 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.6282 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.487 estimate D2E/DX2 ! ! A26 A(2,11,27) 120.0839 estimate D2E/DX2 ! ! A27 A(3,12,13) 109.0754 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.5679 estimate D2E/DX2 ! ! A29 A(1,16,17) 124.4126 estimate D2E/DX2 ! ! A30 A(1,16,18) 125.0846 estimate D2E/DX2 ! ! A31 A(17,16,18) 110.4767 estimate D2E/DX2 ! ! A32 A(16,17,19) 119.4665 estimate D2E/DX2 ! ! A33 A(17,19,20) 112.0125 estimate D2E/DX2 ! ! A34 A(17,19,21) 111.4242 estimate D2E/DX2 ! ! A35 A(17,19,22) 102.5198 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.0262 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.3716 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.2803 estimate D2E/DX2 ! ! A39 A(27,23,28) 109.2474 estimate D2E/DX2 ! ! A40 A(27,23,33) 114.5051 estimate D2E/DX2 ! ! A41 A(27,23,39) 110.2507 estimate D2E/DX2 ! ! A42 A(28,23,33) 104.406 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.03 estimate D2E/DX2 ! ! A44 A(33,23,39) 110.9775 estimate D2E/DX2 ! ! A45 A(25,24,32) 107.6339 estimate D2E/DX2 ! ! A46 A(25,24,33) 111.5317 estimate D2E/DX2 ! ! A47 A(25,24,34) 121.5827 estimate D2E/DX2 ! ! A48 A(32,24,33) 114.9909 estimate D2E/DX2 ! ! A49 A(32,24,34) 98.1135 estimate D2E/DX2 ! ! A50 A(33,24,34) 102.6904 estimate D2E/DX2 ! ! A51 A(24,25,26) 107.491 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.5435 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.7874 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.974 estimate D2E/DX2 ! ! A55 A(26,25,35) 106.2651 estimate D2E/DX2 ! ! A56 A(29,25,35) 109.7628 estimate D2E/DX2 ! ! A57 A(25,26,27) 113.4811 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.0912 estimate D2E/DX2 ! ! A59 A(25,26,37) 110.814 estimate D2E/DX2 ! ! A60 A(27,26,30) 106.1569 estimate D2E/DX2 ! ! A61 A(27,26,37) 107.8552 estimate D2E/DX2 ! ! A62 A(30,26,37) 109.2799 estimate D2E/DX2 ! ! A63 A(11,27,23) 104.5287 estimate D2E/DX2 ! ! A64 A(11,27,26) 115.6675 estimate D2E/DX2 ! ! A65 A(11,27,31) 109.7802 estimate D2E/DX2 ! ! A66 A(23,27,26) 107.8492 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.0133 estimate D2E/DX2 ! ! A68 A(26,27,31) 108.847 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.8173 estimate D2E/DX2 ! ! A70 A(24,34,50) 122.2813 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.7726 estimate D2E/DX2 ! ! A72 A(26,37,38) 106.645 estimate D2E/DX2 ! ! A73 A(23,39,40) 119.0321 estimate D2E/DX2 ! ! A74 A(23,39,41) 124.7411 estimate D2E/DX2 ! ! A75 A(23,39,70) 93.9311 estimate D2E/DX2 ! ! A76 A(40,39,41) 116.2107 estimate D2E/DX2 ! ! A77 A(41,39,70) 133.8816 estimate D2E/DX2 ! ! A78 A(39,40,42) 113.7161 estimate D2E/DX2 ! ! A79 A(40,42,43) 104.8365 estimate D2E/DX2 ! ! A80 A(40,42,44) 112.6009 estimate D2E/DX2 ! ! A81 A(40,42,45) 109.5559 estimate D2E/DX2 ! ! A82 A(43,42,44) 108.9227 estimate D2E/DX2 ! ! A83 A(43,42,45) 110.8421 estimate D2E/DX2 ! ! A84 A(43,42,70) 76.4898 estimate D2E/DX2 ! ! A85 A(44,42,45) 109.9869 estimate D2E/DX2 ! ! A86 A(44,42,70) 147.0516 estimate D2E/DX2 ! ! A87 A(45,42,70) 97.2913 estimate D2E/DX2 ! ! A88 A(50,46,51) 108.2806 estimate D2E/DX2 ! ! A89 A(50,46,56) 113.2975 estimate D2E/DX2 ! ! A90 A(50,46,63) 111.6446 estimate D2E/DX2 ! ! A91 A(51,46,56) 108.5202 estimate D2E/DX2 ! ! A92 A(51,46,63) 110.1507 estimate D2E/DX2 ! ! A93 A(56,46,63) 104.8803 estimate D2E/DX2 ! ! A94 A(48,47,55) 111.8686 estimate D2E/DX2 ! ! A95 A(48,47,56) 114.4464 estimate D2E/DX2 ! ! A96 A(48,47,57) 109.6061 estimate D2E/DX2 ! ! A97 A(55,47,56) 101.5902 estimate D2E/DX2 ! ! A98 A(55,47,57) 114.0016 estimate D2E/DX2 ! ! A99 A(56,47,57) 105.0454 estimate D2E/DX2 ! ! A100 A(47,48,49) 110.1666 estimate D2E/DX2 ! ! A101 A(47,48,52) 109.4237 estimate D2E/DX2 ! ! A102 A(47,48,59) 112.4563 estimate D2E/DX2 ! ! A103 A(49,48,52) 110.6199 estimate D2E/DX2 ! ! A104 A(49,48,59) 111.9027 estimate D2E/DX2 ! ! A105 A(52,48,59) 101.9991 estimate D2E/DX2 ! ! A106 A(48,49,50) 110.1378 estimate D2E/DX2 ! ! A107 A(48,49,53) 110.2919 estimate D2E/DX2 ! ! A108 A(48,49,61) 112.9013 estimate D2E/DX2 ! ! A109 A(50,49,53) 108.5172 estimate D2E/DX2 ! ! A110 A(50,49,61) 107.8321 estimate D2E/DX2 ! ! A111 A(53,49,61) 107.0075 estimate D2E/DX2 ! ! A112 A(34,50,46) 107.0381 estimate D2E/DX2 ! ! A113 A(34,50,49) 110.8344 estimate D2E/DX2 ! ! A114 A(34,50,54) 112.7462 estimate D2E/DX2 ! ! A115 A(46,50,49) 106.8569 estimate D2E/DX2 ! ! A116 A(46,50,54) 109.6662 estimate D2E/DX2 ! ! A117 A(49,50,54) 109.4997 estimate D2E/DX2 ! ! A118 A(46,56,47) 116.1268 estimate D2E/DX2 ! ! A119 A(47,57,58) 108.4054 estimate D2E/DX2 ! ! A120 A(48,59,60) 108.5207 estimate D2E/DX2 ! ! A121 A(49,61,62) 107.7533 estimate D2E/DX2 ! ! A122 A(46,63,64) 125.3188 estimate D2E/DX2 ! ! A123 A(46,63,65) 127.6136 estimate D2E/DX2 ! ! A124 A(46,63,70) 127.4419 estimate D2E/DX2 ! ! A125 A(64,63,65) 107.062 estimate D2E/DX2 ! ! A126 A(64,63,70) 102.8339 estimate D2E/DX2 ! ! A127 A(63,64,66) 120.4333 estimate D2E/DX2 ! ! A128 A(64,66,67) 111.8374 estimate D2E/DX2 ! ! A129 A(64,66,68) 111.7536 estimate D2E/DX2 ! ! A130 A(64,66,69) 102.5485 estimate D2E/DX2 ! ! A131 A(67,66,68) 110.2889 estimate D2E/DX2 ! ! A132 A(67,66,69) 110.0103 estimate D2E/DX2 ! ! A133 A(68,66,69) 110.1607 estimate D2E/DX2 ! ! A134 A(39,70,42) 43.2634 estimate D2E/DX2 ! ! A135 A(39,70,63) 87.3942 estimate D2E/DX2 ! ! A136 A(39,70,65) 98.3799 estimate D2E/DX2 ! ! A137 A(40,70,63) 81.6378 estimate D2E/DX2 ! ! A138 A(40,70,65) 90.8457 estimate D2E/DX2 ! ! A139 A(42,70,63) 84.3255 estimate D2E/DX2 ! ! A140 A(42,70,65) 90.0628 estimate D2E/DX2 ! ! D1 D(10,1,5,4) 0.3164 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 178.5278 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 178.9272 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -2.8614 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 5.6351 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -173.107 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 105.8927 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -72.0698 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -75.3173 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 106.7202 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 168.9704 estimate D2E/DX2 ! ! D12 D(9,2,3,6) 48.0421 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -62.9852 estimate D2E/DX2 ! ! D14 D(10,2,3,4) 50.0558 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -70.8725 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 178.1002 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -59.1134 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 179.9583 estimate D2E/DX2 ! ! D19 D(11,2,3,12) 68.931 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -31.3296 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -154.4717 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 89.6984 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -87.7496 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 43.5343 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 151.6867 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -41.9641 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 78.2033 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -163.5445 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 77.1655 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -162.667 estimate D2E/DX2 ! ! D31 D(6,3,4,14) -44.4149 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -167.1115 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -46.9441 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 71.3081 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -103.6303 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 22.0603 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 142.2049 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 19.4765 estimate D2E/DX2 ! ! D39 D(3,4,5,8) -158.7849 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -102.001 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 79.7376 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 137.4322 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -40.8292 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 177.8597 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 57.4134 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -62.8207 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 155.2521 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -86.3334 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 37.2885 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 1.6328 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 179.8531 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -55.8754 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 67.8647 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -174.1956 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -174.4966 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 61.8936 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -56.6924 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 68.8386 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -54.7712 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -173.3572 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -57.1437 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 179.2464 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 60.6605 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 6.5142 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -112.9007 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 132.1174 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 115.0278 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -63.4562 estimate D2E/DX2 ! ! D69 D(27,23,39,70) 89.8207 estimate D2E/DX2 ! ! D70 D(28,23,39,40) -126.2551 estimate D2E/DX2 ! ! D71 D(28,23,39,41) 55.2609 estimate D2E/DX2 ! ! D72 D(28,23,39,70) -151.4621 estimate D2E/DX2 ! ! D73 D(33,23,39,40) -12.9197 estimate D2E/DX2 ! ! D74 D(33,23,39,41) 168.5963 estimate D2E/DX2 ! ! D75 D(33,23,39,70) -38.1267 estimate D2E/DX2 ! ! D76 D(32,24,25,26) 65.7817 estimate D2E/DX2 ! ! D77 D(32,24,25,29) -54.3211 estimate D2E/DX2 ! ! D78 D(32,24,25,35) -176.8423 estimate D2E/DX2 ! ! D79 D(33,24,25,26) -61.23 estimate D2E/DX2 ! ! D80 D(33,24,25,29) 178.6672 estimate D2E/DX2 ! ! D81 D(33,24,25,35) 56.1459 estimate D2E/DX2 ! ! D82 D(34,24,25,26) 177.452 estimate D2E/DX2 ! ! D83 D(34,24,25,29) 57.3491 estimate D2E/DX2 ! ! D84 D(34,24,25,35) -65.1721 estimate D2E/DX2 ! ! D85 D(25,24,33,23) 53.7978 estimate D2E/DX2 ! ! D86 D(32,24,33,23) -69.1043 estimate D2E/DX2 ! ! D87 D(34,24,33,23) -174.446 estimate D2E/DX2 ! ! D88 D(25,24,34,50) 72.7192 estimate D2E/DX2 ! ! D89 D(32,24,34,50) -170.7394 estimate D2E/DX2 ! ! D90 D(33,24,34,50) -52.7353 estimate D2E/DX2 ! ! D91 D(24,25,26,27) 9.9581 estimate D2E/DX2 ! ! D92 D(24,25,26,30) 128.0838 estimate D2E/DX2 ! ! D93 D(24,25,26,37) -111.5606 estimate D2E/DX2 ! ! D94 D(29,25,26,27) 128.5067 estimate D2E/DX2 ! ! D95 D(29,25,26,30) -113.3677 estimate D2E/DX2 ! ! D96 D(29,25,26,37) 6.988 estimate D2E/DX2 ! ! D97 D(35,25,26,27) -112.2144 estimate D2E/DX2 ! ! D98 D(35,25,26,30) 5.9113 estimate D2E/DX2 ! ! D99 D(35,25,26,37) 126.2669 estimate D2E/DX2 ! ! D100 D(24,25,35,36) 71.3662 estimate D2E/DX2 ! ! D101 D(26,25,35,36) -170.5502 estimate D2E/DX2 ! ! D102 D(29,25,35,36) -50.4821 estimate D2E/DX2 ! ! D103 D(25,26,27,11) -73.8075 estimate D2E/DX2 ! ! D104 D(25,26,27,23) 42.7538 estimate D2E/DX2 ! ! D105 D(25,26,27,31) 162.0832 estimate D2E/DX2 ! ! D106 D(30,26,27,11) 166.3827 estimate D2E/DX2 ! ! D107 D(30,26,27,23) -77.0561 estimate D2E/DX2 ! ! D108 D(30,26,27,31) 42.2734 estimate D2E/DX2 ! ! D109 D(37,26,27,11) 49.3512 estimate D2E/DX2 ! ! D110 D(37,26,27,23) 165.9125 estimate D2E/DX2 ! ! D111 D(37,26,27,31) -74.758 estimate D2E/DX2 ! ! D112 D(25,26,37,38) -72.9744 estimate D2E/DX2 ! ! D113 D(27,26,37,38) 162.2551 estimate D2E/DX2 ! ! D114 D(30,26,37,38) 47.2689 estimate D2E/DX2 ! ! D115 D(24,34,50,46) 130.9125 estimate D2E/DX2 ! ! D116 D(24,34,50,49) -112.9111 estimate D2E/DX2 ! ! D117 D(24,34,50,54) 10.2382 estimate D2E/DX2 ! ! D118 D(23,39,40,42) 150.8618 estimate D2E/DX2 ! ! D119 D(41,39,40,42) -30.5267 estimate D2E/DX2 ! ! D120 D(23,39,70,42) 150.5305 estimate D2E/DX2 ! ! D121 D(23,39,70,63) 66.0429 estimate D2E/DX2 ! ! D122 D(23,39,70,65) 69.4417 estimate D2E/DX2 ! ! D123 D(41,39,70,42) -60.3112 estimate D2E/DX2 ! ! D124 D(41,39,70,63) -144.7987 estimate D2E/DX2 ! ! D125 D(41,39,70,65) -141.4 estimate D2E/DX2 ! ! D126 D(39,40,42,43) -155.2637 estimate D2E/DX2 ! ! D127 D(39,40,42,44) -36.9921 estimate D2E/DX2 ! ! D128 D(39,40,42,45) 85.744 estimate D2E/DX2 ! ! D129 D(43,42,70,39) -147.7899 estimate D2E/DX2 ! ! D130 D(43,42,70,63) -55.5598 estimate D2E/DX2 ! ! D131 D(43,42,70,65) -45.5809 estimate D2E/DX2 ! ! D132 D(44,42,70,39) -43.755 estimate D2E/DX2 ! ! D133 D(44,42,70,63) 48.4751 estimate D2E/DX2 ! ! D134 D(44,42,70,65) 58.454 estimate D2E/DX2 ! ! D135 D(45,42,70,39) 102.4453 estimate D2E/DX2 ! ! D136 D(45,42,70,63) -165.3247 estimate D2E/DX2 ! ! D137 D(45,42,70,65) -155.3458 estimate D2E/DX2 ! ! D138 D(51,46,50,34) -177.9846 estimate D2E/DX2 ! ! D139 D(51,46,50,49) 63.2284 estimate D2E/DX2 ! ! D140 D(51,46,50,54) -55.371 estimate D2E/DX2 ! ! D141 D(56,46,50,34) 61.5864 estimate D2E/DX2 ! ! D142 D(56,46,50,49) -57.2005 estimate D2E/DX2 ! ! D143 D(56,46,50,54) -175.7999 estimate D2E/DX2 ! ! D144 D(63,46,50,34) -56.5576 estimate D2E/DX2 ! ! D145 D(63,46,50,49) -175.3445 estimate D2E/DX2 ! ! D146 D(63,46,50,54) 66.0561 estimate D2E/DX2 ! ! D147 D(50,46,56,47) 54.4083 estimate D2E/DX2 ! ! D148 D(51,46,56,47) -65.8846 estimate D2E/DX2 ! ! D149 D(63,46,56,47) 176.4102 estimate D2E/DX2 ! ! D150 D(50,46,63,64) -101.2519 estimate D2E/DX2 ! ! D151 D(50,46,63,65) 77.7744 estimate D2E/DX2 ! ! D152 D(50,46,63,70) 51.0499 estimate D2E/DX2 ! ! D153 D(51,46,63,64) 19.0853 estimate D2E/DX2 ! ! D154 D(51,46,63,65) -161.8884 estimate D2E/DX2 ! ! D155 D(51,46,63,70) 171.387 estimate D2E/DX2 ! ! D156 D(56,46,63,64) 135.6746 estimate D2E/DX2 ! ! D157 D(56,46,63,65) -45.2991 estimate D2E/DX2 ! ! D158 D(56,46,63,70) -72.0237 estimate D2E/DX2 ! ! D159 D(55,47,48,49) 163.1513 estimate D2E/DX2 ! ! D160 D(55,47,48,52) 41.3271 estimate D2E/DX2 ! ! D161 D(55,47,48,59) -71.2716 estimate D2E/DX2 ! ! D162 D(56,47,48,49) 48.2999 estimate D2E/DX2 ! ! D163 D(56,47,48,52) -73.5242 estimate D2E/DX2 ! ! D164 D(56,47,48,59) 173.877 estimate D2E/DX2 ! ! D165 D(57,47,48,49) -69.3861 estimate D2E/DX2 ! ! D166 D(57,47,48,52) 168.7898 estimate D2E/DX2 ! ! D167 D(57,47,48,59) 56.191 estimate D2E/DX2 ! ! D168 D(48,47,56,46) -49.1523 estimate D2E/DX2 ! ! D169 D(55,47,56,46) -169.8769 estimate D2E/DX2 ! ! D170 D(57,47,56,46) 71.1044 estimate D2E/DX2 ! ! D171 D(48,47,57,58) -151.2195 estimate D2E/DX2 ! ! D172 D(55,47,57,58) -24.9607 estimate D2E/DX2 ! ! D173 D(56,47,57,58) 85.3687 estimate D2E/DX2 ! ! D174 D(47,48,49,50) -53.7336 estimate D2E/DX2 ! ! D175 D(47,48,49,53) 66.0178 estimate D2E/DX2 ! ! D176 D(47,48,49,61) -174.3299 estimate D2E/DX2 ! ! D177 D(52,48,49,50) 67.3783 estimate D2E/DX2 ! ! D178 D(52,48,49,53) -172.8703 estimate D2E/DX2 ! ! D179 D(52,48,49,61) -53.218 estimate D2E/DX2 ! ! D180 D(59,48,49,50) -179.6244 estimate D2E/DX2 ! ! D181 D(59,48,49,53) -59.873 estimate D2E/DX2 ! ! D182 D(59,48,49,61) 59.7793 estimate D2E/DX2 ! ! D183 D(47,48,59,60) -56.4444 estimate D2E/DX2 ! ! D184 D(49,48,59,60) 68.1828 estimate D2E/DX2 ! ! D185 D(52,48,59,60) -173.5558 estimate D2E/DX2 ! ! D186 D(48,49,50,34) -58.931 estimate D2E/DX2 ! ! D187 D(48,49,50,46) 57.3575 estimate D2E/DX2 ! ! D188 D(48,49,50,54) 176.0652 estimate D2E/DX2 ! ! D189 D(53,49,50,34) -179.7528 estimate D2E/DX2 ! ! D190 D(53,49,50,46) -63.4644 estimate D2E/DX2 ! ! D191 D(53,49,50,54) 55.2434 estimate D2E/DX2 ! ! D192 D(61,49,50,34) 64.6669 estimate D2E/DX2 ! ! D193 D(61,49,50,46) -179.0446 estimate D2E/DX2 ! ! D194 D(61,49,50,54) -60.3369 estimate D2E/DX2 ! ! D195 D(48,49,61,62) -39.3637 estimate D2E/DX2 ! ! D196 D(50,49,61,62) -161.2674 estimate D2E/DX2 ! ! D197 D(53,49,61,62) 82.1641 estimate D2E/DX2 ! ! D198 D(46,63,64,66) -3.1576 estimate D2E/DX2 ! ! D199 D(65,63,64,66) 177.6493 estimate D2E/DX2 ! ! D200 D(70,63,64,66) -160.9165 estimate D2E/DX2 ! ! D201 D(46,63,70,39) -98.425 estimate D2E/DX2 ! ! D202 D(46,63,70,40) -118.4128 estimate D2E/DX2 ! ! D203 D(46,63,70,42) -141.7034 estimate D2E/DX2 ! ! D204 D(64,63,70,39) 58.6838 estimate D2E/DX2 ! ! D205 D(64,63,70,40) 38.696 estimate D2E/DX2 ! ! D206 D(64,63,70,42) 15.4054 estimate D2E/DX2 ! ! D207 D(63,64,66,67) -63.9701 estimate D2E/DX2 ! ! D208 D(63,64,66,68) 60.2314 estimate D2E/DX2 ! ! D209 D(63,64,66,69) 178.1994 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 420 maximum allowed number of steps= 420. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 21:59:05 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.285072 -0.078746 1.755992 2 6 0 -3.191325 -1.510477 -0.148852 3 6 0 -4.442181 -0.756162 -0.703746 4 6 0 -4.400714 0.745192 -0.308933 5 6 0 -3.948696 0.897548 1.115819 6 1 0 -5.349843 -1.249292 -0.276797 7 1 0 -3.691319 1.310941 -0.971075 8 1 0 -4.205191 1.831029 1.634452 9 1 0 -3.291041 -2.616251 -0.245910 10 8 0 -2.933859 -1.299926 1.223109 11 8 0 -1.944393 -1.018487 -0.588702 12 8 0 -4.573873 -1.003669 -2.077696 13 1 0 -4.279285 -0.240414 -2.560242 14 8 0 -5.708059 1.237206 -0.505769 15 1 0 -5.714732 2.146789 -0.238599 16 6 0 -2.803265 0.063486 3.175180 17 8 0 -3.372465 -0.545639 4.240415 18 8 0 -1.876271 0.764092 3.531267 19 6 0 -4.474331 -1.405636 4.041760 20 1 0 -5.295000 -0.906515 3.515256 21 1 0 -4.181245 -2.313679 3.504321 22 1 0 -4.771653 -1.650255 5.065239 23 6 0 -0.429503 -0.356954 -2.271009 24 6 0 0.886336 -1.128354 -0.425048 25 6 0 0.879486 -2.571058 -0.995292 26 6 0 -0.517781 -2.805248 -1.668589 27 6 0 -1.373057 -1.502963 -1.797889 28 1 0 -0.011213 -0.614884 -3.275944 29 1 0 1.042703 -3.287459 -0.152279 30 1 0 -0.362973 -3.181807 -2.713158 31 1 0 -2.177510 -1.673044 -2.554720 32 1 0 0.125569 -1.085153 0.400906 33 8 0 0.713400 -0.159797 -1.452813 34 8 0 1.975140 -0.630166 0.284507 35 8 0 1.840748 -2.789191 -1.997183 36 1 0 2.693733 -2.796064 -1.564495 37 8 0 -1.271464 -3.746171 -0.942336 38 1 0 -0.879384 -4.593458 -1.106945 39 6 0 -1.221236 0.950691 -2.434960 40 8 0 -0.926533 2.030749 -1.599856 41 8 0 -2.118451 1.118821 -3.229974 42 6 0 -1.184627 3.319721 -2.202935 43 1 0 -0.522683 4.015600 -1.672623 44 1 0 -0.940487 3.341382 -3.271815 45 1 0 -2.236168 3.590952 -2.053196 46 6 0 3.593700 1.141987 0.151510 47 6 0 4.737972 0.292348 2.090162 48 6 0 4.528972 -1.183052 1.632148 49 6 0 4.345450 -1.244420 0.091206 50 6 0 3.204886 -0.283971 -0.350848 51 1 0 4.539169 1.450272 -0.363668 52 1 0 3.638282 -1.610158 2.151314 53 1 0 5.289955 -0.936101 -0.424892 54 1 0 3.129729 -0.282389 -1.465514 55 1 0 4.573291 0.414235 3.185798 56 8 0 3.804040 1.205654 1.560041 57 8 0 5.982961 0.748797 1.648098 58 1 0 6.293155 1.406707 2.255173 59 8 0 5.555586 -2.030083 2.070428 60 1 0 6.384867 -1.686016 1.758242 61 8 0 4.024988 -2.538379 -0.372671 62 1 0 4.540180 -3.160705 0.126341 63 6 0 2.485181 2.160492 -0.126882 64 8 0 2.481301 3.056895 -1.145367 65 8 0 1.443589 2.318398 0.494036 66 6 0 3.586157 3.151892 -2.018272 67 1 0 4.491674 3.479786 -1.495464 68 1 0 3.771271 2.207910 -2.543392 69 1 0 3.263989 3.920312 -2.726560 70 19 0 -0.722812 1.899287 0.634107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1264669 0.0620379 0.0603125 Leave Link 202 at Wed Oct 22 21:59:05 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6017.1537611875 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 21:59:05 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= 668 RedAO= T EigKep= 1.05D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 641 641 643 644 645 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 21:59:06 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 21:59:06 2014, MaxMem= 1048576000 cpu: 0.9 (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= -2771.72384013683 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 22 21:59:17 2014, MaxMem= 1048576000 cpu: 88.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 900000000 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= -2771.04836886505 DIIS: error= 1.84D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.04836886505 IErMin= 1 ErrMin= 1.84D-02 ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 1.11D+00 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.42D-03 MaxDP=2.40D-01 OVMax= 3.42D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.71D-03 CP: 9.95D-01 E= -2771.21034962017 Delta-E= -0.161980755125 Rises=F Damp=T DIIS: error= 1.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.21034962017 IErMin= 2 ErrMin= 1.03D-02 ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-01 BMatP= 1.11D+00 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: 0.246D+00 0.754D+00 Coeff-En: 0.405D+00 0.595D+00 Coeff: 0.262D+00 0.738D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=8.17D-02 DE=-1.62D-01 OVMax= 2.58D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.24D-04 CP: 9.91D-01 6.72D-01 E= -2771.77165750759 Delta-E= -0.561307887410 Rises=F Damp=F DIIS: error= 9.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.77165750759 IErMin= 3 ErrMin= 9.58D-03 ErrMax= 9.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 2.06D-01 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.58D-02 Coeff-Com: 0.860D-01 0.455D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.778D-01 0.411D+00 0.511D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.68D-04 MaxDP=6.16D-02 DE=-5.61D-01 OVMax= 1.02D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.82D-04 CP: 9.94D-01 7.51D-01 4.27D-01 E= -2771.87159399432 Delta-E= -0.099936486731 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.87159399432 IErMin= 4 ErrMin= 4.29D-03 ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.47D-01 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: 0.986D-02 0.120D+00 0.322D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.184D+00 0.816D+00 Coeff: 0.944D-02 0.115D+00 0.316D+00 0.559D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.41D-02 DE=-9.99D-02 OVMax= 4.99D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 9.94D-01 7.33D-01 5.53D-01 5.59D-01 E= -2771.89234651641 Delta-E= -0.020752522092 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.89234651641 IErMin= 5 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 3.04D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.510D-03 0.256D-01 0.132D+00 0.329D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.467D-01 0.953D+00 Coeff: -0.504D-03 0.253D-01 0.131D+00 0.326D+00 0.519D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.23D-05 MaxDP=7.06D-03 DE=-2.08D-02 OVMax= 1.23D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.97D-05 CP: 9.93D-01 7.36D-01 5.59D-01 6.33D-01 5.08D-01 E= -2771.89439509598 Delta-E= -0.002048579576 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.89439509598 IErMin= 6 ErrMin= 3.82D-04 ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.69D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: -0.105D-02 0.198D-02 0.404D-01 0.125D+00 0.291D+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: -0.104D-02 0.197D-02 0.402D-01 0.125D+00 0.290D+00 0.544D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=2.02D-03 DE=-2.05D-03 OVMax= 4.25D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 9.93D-01 7.35D-01 5.59D-01 6.37D-01 5.60D-01 CP: 6.21D-01 E= -2771.89452544618 Delta-E= -0.000130350199 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.89452544618 IErMin= 7 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.581D-03-0.124D-02 0.138D-01 0.492D-01 0.143D+00 0.363D+00 Coeff-Com: 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.142D+00 Coeff-En: 0.858D+00 Coeff: -0.580D-03-0.124D-02 0.138D-01 0.491D-01 0.143D+00 0.363D+00 Coeff: 0.433D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=7.91D-04 DE=-1.30D-04 OVMax= 1.46D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.42D-06 CP: 9.93D-01 7.35D-01 5.58D-01 6.38D-01 5.68D-01 CP: 6.51D-01 4.97D-01 E= -2771.89455667023 Delta-E= -0.000031224045 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.89455667023 IErMin= 8 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03-0.920D-03 0.389D-02 0.143D-01 0.521D-01 0.146D+00 Coeff-Com: 0.235D+00 0.550D+00 Coeff: -0.152D-03-0.920D-03 0.389D-02 0.143D-01 0.521D-01 0.146D+00 Coeff: 0.235D+00 0.550D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.30D-04 DE=-3.12D-05 OVMax= 2.86D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 9.93D-01 7.35D-01 5.59D-01 6.37D-01 5.71D-01 CP: 6.52D-01 5.27D-01 6.53D-01 E= -2771.89455818722 Delta-E= -0.000001516990 Rises=F Damp=F DIIS: error= 9.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.89455818722 IErMin= 9 ErrMin= 9.49D-06 ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04-0.343D-03 0.376D-03 0.967D-03 0.964D-02 0.296D-01 Coeff-Com: 0.660D-01 0.299D+00 0.595D+00 Coeff: 0.197D-04-0.343D-03 0.376D-03 0.967D-03 0.964D-02 0.296D-01 Coeff: 0.660D-01 0.299D+00 0.595D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=7.13D-05 DE=-1.52D-06 OVMax= 6.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.13D-07 CP: 9.93D-01 7.35D-01 5.59D-01 6.37D-01 5.72D-01 CP: 6.56D-01 5.32D-01 6.98D-01 6.97D-01 E= -2771.89455836577 Delta-E= -0.000000178550 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.89455836577 IErMin=10 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.113D-03-0.540D-04-0.573D-03 0.126D-02 0.418D-02 Coeff-Com: 0.158D-01 0.115D+00 0.322D+00 0.542D+00 Coeff: 0.221D-04-0.113D-03-0.540D-04-0.573D-03 0.126D-02 0.418D-02 Coeff: 0.158D-01 0.115D+00 0.322D+00 0.542D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=1.94D-05 DE=-1.79D-07 OVMax= 4.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 9.93D-01 7.35D-01 5.59D-01 6.37D-01 5.72D-01 CP: 6.55D-01 5.33D-01 7.13D-01 7.26D-01 6.75D-01 E= -2771.89455838495 Delta-E= -0.000000019181 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.89455838495 IErMin=11 ErrMin= 9.08D-07 ErrMax= 9.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.258D-04-0.694D-04-0.424D-03-0.313D-03-0.908D-03 Coeff-Com: 0.148D-02 0.303D-01 0.107D+00 0.290D+00 0.574D+00 Coeff: 0.104D-04-0.258D-04-0.694D-04-0.424D-03-0.313D-03-0.908D-03 Coeff: 0.148D-02 0.303D-01 0.107D+00 0.290D+00 0.574D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=1.05D-05 DE=-1.92D-08 OVMax= 2.67D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 9.93D-01 7.35D-01 5.59D-01 6.37D-01 5.72D-01 CP: 6.55D-01 5.33D-01 7.15D-01 7.38D-01 7.46D-01 CP: 6.58D-01 E= -2771.89455838666 Delta-E= -0.000000001713 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.89455838666 IErMin=12 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-05-0.302D-05-0.418D-04-0.216D-03-0.390D-03-0.122D-02 Coeff-Com: -0.119D-02 0.471D-02 0.275D-01 0.121D+00 0.381D+00 0.469D+00 Coeff: 0.391D-05-0.302D-05-0.418D-04-0.216D-03-0.390D-03-0.122D-02 Coeff: -0.119D-02 0.471D-02 0.275D-01 0.121D+00 0.381D+00 0.469D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=3.77D-06 DE=-1.71D-09 OVMax= 8.53D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 9.93D-01 7.35D-01 5.59D-01 6.37D-01 5.72D-01 CP: 6.55D-01 5.33D-01 7.15D-01 7.41D-01 7.45D-01 CP: 7.31D-01 5.65D-01 E= -2771.89455838734 Delta-E= -0.000000000680 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.89455838734 IErMin=13 ErrMin= 6.77D-08 ErrMax= 6.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 5.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-06 0.997D-06-0.873D-05-0.436D-04-0.117D-03-0.407D-03 Coeff-Com: -0.633D-03-0.106D-02 0.256D-03 0.218D-01 0.105D+00 0.200D+00 Coeff-Com: 0.676D+00 Coeff: 0.506D-06 0.997D-06-0.873D-05-0.436D-04-0.117D-03-0.407D-03 Coeff: -0.633D-03-0.106D-02 0.256D-03 0.218D-01 0.105D+00 0.200D+00 Coeff: 0.676D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=5.56D-07 DE=-6.80D-10 OVMax= 1.19D-06 SCF Done: E(RB3LYP) = -2771.89455839 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0070 KE= 2.752633418317D+03 PE=-1.851439418778D+04 EE= 6.972712449892D+03 Leave Link 502 at Wed Oct 22 22:03:18 2014, MaxMem= 1048576000 cpu: 1916.1 (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 -- -129.83152 -19.31747 -19.30878 -19.30167 -19.28593 Alpha occ. eigenvalues -- -19.28457 -19.28392 -19.27282 -19.27171 -19.27001 Alpha occ. eigenvalues -- -19.26741 -19.26271 -19.25327 -19.25289 -19.25178 Alpha occ. eigenvalues -- -19.25089 -19.24901 -19.24026 -19.23033 -13.27010 Alpha occ. eigenvalues -- -10.61198 -10.61114 -10.61104 -10.45078 -10.44384 Alpha occ. eigenvalues -- -10.42583 -10.40496 -10.39811 -10.39585 -10.38617 Alpha occ. eigenvalues -- -10.38344 -10.38106 -10.37142 -10.37080 -10.36348 Alpha occ. eigenvalues -- -10.36154 -10.35733 -10.35308 -10.35277 -10.34871 Alpha occ. eigenvalues -- -10.34848 -10.34098 -10.32376 -10.31121 -1.44927 Alpha occ. eigenvalues -- -1.22999 -1.22706 -1.22143 -1.20338 -1.20024 Alpha occ. eigenvalues -- -1.18914 -1.15703 -1.15070 -1.14450 -1.14131 Alpha occ. eigenvalues -- -1.13760 -1.13429 -1.12957 -1.12815 -1.12485 Alpha occ. eigenvalues -- -1.11407 -1.11285 -1.11274 -0.92293 -0.91567 Alpha occ. eigenvalues -- -0.90664 -0.87673 -0.87252 -0.86627 -0.84173 Alpha occ. eigenvalues -- -0.83749 -0.82225 -0.81746 -0.81642 -0.81194 Alpha occ. eigenvalues -- -0.79051 -0.78508 -0.77587 -0.77382 -0.75877 Alpha occ. eigenvalues -- -0.74338 -0.71395 -0.69973 -0.69453 -0.69004 Alpha occ. eigenvalues -- -0.67994 -0.66937 -0.65822 -0.65450 -0.65113 Alpha occ. eigenvalues -- -0.64677 -0.64371 -0.64173 -0.63808 -0.63118 Alpha occ. eigenvalues -- -0.61761 -0.61054 -0.60732 -0.60471 -0.59965 Alpha occ. eigenvalues -- -0.59450 -0.59143 -0.59071 -0.58510 -0.58112 Alpha occ. eigenvalues -- -0.57509 -0.57364 -0.57109 -0.56712 -0.56358 Alpha occ. eigenvalues -- -0.56010 -0.55819 -0.55011 -0.54817 -0.54417 Alpha occ. eigenvalues -- -0.53509 -0.52806 -0.52588 -0.52311 -0.51812 Alpha occ. eigenvalues -- -0.51418 -0.50778 -0.50644 -0.50189 -0.50079 Alpha occ. eigenvalues -- -0.49568 -0.48934 -0.48807 -0.48647 -0.48241 Alpha occ. eigenvalues -- -0.47132 -0.46608 -0.46206 -0.45744 -0.45705 Alpha occ. eigenvalues -- -0.44489 -0.44379 -0.44106 -0.43644 -0.43197 Alpha occ. eigenvalues -- -0.43019 -0.42541 -0.42260 -0.41018 -0.40746 Alpha occ. eigenvalues -- -0.40470 -0.40224 -0.39965 -0.39030 -0.38807 Alpha occ. eigenvalues -- -0.38690 -0.38482 -0.38243 -0.37841 -0.37742 Alpha occ. eigenvalues -- -0.36435 -0.35713 -0.34904 -0.34482 Alpha virt. eigenvalues -- -0.13861 -0.13417 -0.12587 -0.10981 -0.09778 Alpha virt. eigenvalues -- -0.08320 -0.07647 -0.06746 -0.04853 -0.03766 Alpha virt. eigenvalues -- -0.03161 -0.02777 -0.02723 -0.02168 -0.01429 Alpha virt. eigenvalues -- -0.00929 -0.00492 -0.00243 -0.00014 0.00306 Alpha virt. eigenvalues -- 0.01049 0.01877 0.02051 0.02341 0.02551 Alpha virt. eigenvalues -- 0.02806 0.03261 0.03645 0.04103 0.04392 Alpha virt. eigenvalues -- 0.04544 0.04767 0.04896 0.05280 0.05393 Alpha virt. eigenvalues -- 0.05896 0.06020 0.06262 0.06951 0.07078 Alpha virt. eigenvalues -- 0.07460 0.07588 0.07726 0.08185 0.08380 Alpha virt. eigenvalues -- 0.08745 0.08967 0.09292 0.09656 0.09803 Alpha virt. eigenvalues -- 0.10056 0.10309 0.10685 0.10875 0.11247 Alpha virt. eigenvalues -- 0.11544 0.12086 0.12359 0.13315 0.13887 Alpha virt. eigenvalues -- 0.14599 0.15033 0.15312 0.16246 0.16372 Alpha virt. eigenvalues -- 0.16744 0.16961 0.18087 0.18729 0.18986 Alpha virt. eigenvalues -- 0.19397 0.20131 0.20439 0.20726 0.21249 Alpha virt. eigenvalues -- 0.22460 0.22833 0.23687 0.24452 0.25658 Alpha virt. eigenvalues -- 0.26381 0.27473 0.28294 0.28669 0.31051 Alpha virt. eigenvalues -- 0.32762 0.33059 0.34198 0.38313 0.39273 Alpha virt. eigenvalues -- 0.40083 0.40994 0.41140 0.41456 0.41746 Alpha virt. eigenvalues -- 0.42107 0.42481 0.43144 0.43371 0.44257 Alpha virt. eigenvalues -- 0.44435 0.45117 0.45323 0.45407 0.46129 Alpha virt. eigenvalues -- 0.46763 0.47101 0.47471 0.48194 0.48658 Alpha virt. eigenvalues -- 0.48693 0.49075 0.49271 0.49894 0.50288 Alpha virt. eigenvalues -- 0.50416 0.50928 0.51243 0.51717 0.51956 Alpha virt. eigenvalues -- 0.53040 0.53611 0.54044 0.54549 0.55192 Alpha virt. eigenvalues -- 0.56015 0.56637 0.57394 0.57672 0.58356 Alpha virt. eigenvalues -- 0.58720 0.58873 0.60046 0.60450 0.61130 Alpha virt. eigenvalues -- 0.61728 0.62767 0.63111 0.63855 0.64844 Alpha virt. eigenvalues -- 0.64902 0.65418 0.66718 0.67903 0.68584 Alpha virt. eigenvalues -- 0.68800 0.69152 0.69626 0.70010 0.70700 Alpha virt. eigenvalues -- 0.70850 0.71861 0.72484 0.72615 0.73006 Alpha virt. eigenvalues -- 0.73278 0.73866 0.73926 0.74426 0.74552 Alpha virt. eigenvalues -- 0.75144 0.75256 0.75941 0.76190 0.76642 Alpha virt. eigenvalues -- 0.76759 0.77086 0.77450 0.77593 0.78272 Alpha virt. eigenvalues -- 0.78791 0.79307 0.79709 0.80369 0.80677 Alpha virt. eigenvalues -- 0.81142 0.81411 0.82490 0.82678 0.83729 Alpha virt. eigenvalues -- 0.84262 0.84919 0.85568 0.86267 0.86567 Alpha virt. eigenvalues -- 0.87604 0.88032 0.88387 0.88957 0.89255 Alpha virt. eigenvalues -- 0.89921 0.90152 0.90696 0.91961 0.92269 Alpha virt. eigenvalues -- 0.92698 0.93145 0.93730 0.94145 0.94647 Alpha virt. eigenvalues -- 0.94740 0.95495 0.96034 0.96396 0.96788 Alpha virt. eigenvalues -- 0.98075 0.98609 0.99122 0.99470 0.99908 Alpha virt. eigenvalues -- 1.00304 1.00993 1.01199 1.01967 1.02705 Alpha virt. eigenvalues -- 1.03159 1.04100 1.04197 1.04823 1.05428 Alpha virt. eigenvalues -- 1.05746 1.06575 1.07125 1.07729 1.08713 Alpha virt. eigenvalues -- 1.09723 1.10880 1.11148 1.12237 1.12943 Alpha virt. eigenvalues -- 1.13070 1.14377 1.15337 1.15726 1.16494 Alpha virt. eigenvalues -- 1.17013 1.17271 1.18386 1.19130 1.20058 Alpha virt. eigenvalues -- 1.20134 1.21378 1.22215 1.23934 1.24807 Alpha virt. eigenvalues -- 1.25832 1.26222 1.27435 1.28157 1.28585 Alpha virt. eigenvalues -- 1.28916 1.29495 1.30140 1.30864 1.31978 Alpha virt. eigenvalues -- 1.32098 1.33466 1.33613 1.33981 1.35665 Alpha virt. eigenvalues -- 1.36738 1.37187 1.37887 1.38853 1.39713 Alpha virt. eigenvalues -- 1.39937 1.41420 1.42697 1.42784 1.43913 Alpha virt. eigenvalues -- 1.44634 1.45523 1.47219 1.47753 1.48405 Alpha virt. eigenvalues -- 1.49159 1.50851 1.51270 1.51962 1.52821 Alpha virt. eigenvalues -- 1.53821 1.54549 1.54864 1.55593 1.56095 Alpha virt. eigenvalues -- 1.56530 1.56857 1.57742 1.58522 1.59210 Alpha virt. eigenvalues -- 1.59902 1.60332 1.61149 1.61813 1.63097 Alpha virt. eigenvalues -- 1.63512 1.64093 1.64832 1.65333 1.65670 Alpha virt. eigenvalues -- 1.66415 1.67249 1.67699 1.68158 1.68667 Alpha virt. eigenvalues -- 1.69335 1.69936 1.70418 1.70964 1.71443 Alpha virt. eigenvalues -- 1.71740 1.72087 1.72991 1.73426 1.73846 Alpha virt. eigenvalues -- 1.74556 1.74763 1.75285 1.75715 1.75850 Alpha virt. eigenvalues -- 1.76582 1.77335 1.77869 1.78382 1.79278 Alpha virt. eigenvalues -- 1.79696 1.80113 1.80602 1.81055 1.82176 Alpha virt. eigenvalues -- 1.83305 1.83682 1.84508 1.84819 1.85728 Alpha virt. eigenvalues -- 1.87767 1.88119 1.89206 1.89429 1.90027 Alpha virt. eigenvalues -- 1.90495 1.90795 1.91458 1.91783 1.93294 Alpha virt. eigenvalues -- 1.93731 1.94459 1.95441 1.96006 1.96370 Alpha virt. eigenvalues -- 1.96955 1.97202 1.97923 1.98344 1.98671 Alpha virt. eigenvalues -- 1.99481 2.00129 2.00325 2.01035 2.01520 Alpha virt. eigenvalues -- 2.02337 2.02635 2.03253 2.03313 2.04400 Alpha virt. eigenvalues -- 2.05401 2.05910 2.06504 2.06791 2.07267 Alpha virt. eigenvalues -- 2.08123 2.08714 2.08917 2.09392 2.09767 Alpha virt. eigenvalues -- 2.11310 2.12827 2.14077 2.15271 2.15407 Alpha virt. eigenvalues -- 2.16354 2.17356 2.17587 2.18249 2.18853 Alpha virt. eigenvalues -- 2.19459 2.20224 2.20542 2.21381 2.22384 Alpha virt. eigenvalues -- 2.22653 2.25405 2.26421 2.27339 2.28421 Alpha virt. eigenvalues -- 2.29405 2.29666 2.30389 2.32062 2.33668 Alpha virt. eigenvalues -- 2.34828 2.35141 2.37208 2.37815 2.38215 Alpha virt. eigenvalues -- 2.38422 2.39013 2.40023 2.41005 2.42137 Alpha virt. eigenvalues -- 2.42480 2.43800 2.44453 2.45263 2.46038 Alpha virt. eigenvalues -- 2.46368 2.47357 2.47596 2.48026 2.48696 Alpha virt. eigenvalues -- 2.50272 2.51764 2.52639 2.54057 2.54416 Alpha virt. eigenvalues -- 2.55180 2.56477 2.57273 2.58139 2.59031 Alpha virt. eigenvalues -- 2.59511 2.60248 2.60763 2.61820 2.62290 Alpha virt. eigenvalues -- 2.63792 2.64161 2.65921 2.67340 2.67529 Alpha virt. eigenvalues -- 2.71206 2.72393 2.72791 2.74274 2.76293 Alpha virt. eigenvalues -- 2.77905 2.78320 2.78896 2.80289 2.81543 Alpha virt. eigenvalues -- 2.82651 2.83014 2.84422 2.85971 2.88298 Alpha virt. eigenvalues -- 2.90213 2.90563 2.91317 2.92100 2.93891 Alpha virt. eigenvalues -- 2.95088 2.96184 2.97207 2.99800 3.01096 Alpha virt. eigenvalues -- 3.01362 3.04271 3.05201 3.05603 3.15536 Alpha virt. eigenvalues -- 3.68857 3.71228 3.73124 3.76532 3.78937 Alpha virt. eigenvalues -- 3.81124 3.84120 3.88683 3.92837 3.94338 Alpha virt. eigenvalues -- 3.95050 3.96399 3.99920 4.01639 4.02763 Alpha virt. eigenvalues -- 4.08974 4.12483 4.13133 4.16985 4.18243 Alpha virt. eigenvalues -- 4.18805 4.19350 4.20781 4.22250 4.24329 Alpha virt. eigenvalues -- 4.24633 4.33265 4.35490 4.39173 4.43128 Alpha virt. eigenvalues -- 4.48005 4.50090 4.52930 4.53875 4.55413 Alpha virt. eigenvalues -- 4.59006 4.60851 4.68125 4.85112 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.281905 2 C 0.296210 3 C 0.116871 4 C 0.067944 5 C -0.248001 6 H 0.183620 7 H 0.139391 8 H 0.178552 9 H 0.209419 10 O -0.486298 11 O -0.519297 12 O -0.618495 13 H 0.423506 14 O -0.603741 15 H 0.407375 16 C 0.557894 17 O -0.385718 18 O -0.430941 19 C -0.248401 20 H 0.168563 21 H 0.179971 22 H 0.198202 23 C 0.046251 24 C 0.328215 25 C 0.067119 26 C 0.125475 27 C 0.054893 28 H 0.212290 29 H 0.153297 30 H 0.172129 31 H 0.200586 32 H 0.170626 33 O -0.513724 34 O -0.495326 35 O -0.662493 36 H 0.450086 37 O -0.624181 38 H 0.419724 39 C 0.640458 40 O -0.519503 41 O -0.450633 42 C -0.254950 43 H 0.200548 44 H 0.209167 45 H 0.192399 46 C 0.044028 47 C 0.270189 48 C 0.084257 49 C 0.126517 50 C 0.061863 51 H 0.171632 52 H 0.186408 53 H 0.146923 54 H 0.185824 55 H 0.175677 56 O -0.467944 57 O -0.613814 58 H 0.424907 59 O -0.617187 60 H 0.409763 61 O -0.659280 62 H 0.428994 63 C 0.665610 64 O -0.419779 65 O -0.497464 66 C -0.254330 67 H 0.184909 68 H 0.170940 69 H 0.197501 70 K 0.602873 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281905 2 C 0.505629 3 C 0.300491 4 C 0.207336 5 C -0.069449 10 O -0.486298 11 O -0.519297 12 O -0.194989 14 O -0.196365 16 C 0.557894 17 O -0.385718 18 O -0.430941 19 C 0.298335 23 C 0.258541 24 C 0.498842 25 C 0.220417 26 C 0.297604 27 C 0.255479 33 O -0.513724 34 O -0.495326 35 O -0.212407 37 O -0.204456 39 C 0.640458 40 O -0.519503 41 O -0.450633 42 C 0.347164 46 C 0.215660 47 C 0.445866 48 C 0.270665 49 C 0.273439 50 C 0.247687 56 O -0.467944 57 O -0.188907 59 O -0.207424 61 O -0.230286 63 C 0.665610 64 O -0.419779 65 O -0.497464 66 C 0.299019 70 K 0.602873 Electronic spatial extent (au): = 20102.5354 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7636 Y= 3.9557 Z= -1.4481 Tot= 5.6488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.6567 YY= -185.1705 ZZ= -225.2266 XY= 1.1346 XZ= -12.2859 YZ= -10.4271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.6946 YY= 2.1807 ZZ= -37.8753 XY= 1.1346 XZ= -12.2859 YZ= -10.4271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 301.1651 YYY= 28.4324 ZZZ= -20.6377 XYY= -6.4987 XXY= 84.7470 XXZ= 161.9154 XZZ= 25.8217 YZZ= 20.1777 YYZ= -42.0643 XYZ= 20.2977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12704.6504 YYYY= -3935.0217 ZZZZ= -4974.4952 XXXY= -57.9297 XXXZ= -223.8242 YYYX= -191.4950 YYYZ= 115.8733 ZZZX= -101.6617 ZZZY= 18.1753 XXYY= -2706.3949 XXZZ= -2868.5667 YYZZ= -1485.3788 XXYZ= -11.7159 YYXZ= -84.4948 ZZXY= 249.7657 N-N= 6.017153761188D+03 E-N=-1.851439412115D+04 KE= 2.752633418317D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 22 22:03:18 2014, MaxMem= 1048576000 cpu: 2.9 (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 Wed Oct 22 22:03:19 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:03:19 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 Wed Oct 22 22:04:15 2014, MaxMem= 1048576000 cpu: 445.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.48072993D+00 1.55628476D+00-5.69732657D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002492459 -0.009286225 0.001377439 2 6 0.003386778 -0.008123772 0.010275470 3 6 0.001152958 -0.007904628 0.011298485 4 6 -0.000143184 -0.005936896 -0.008099667 5 6 0.002341517 0.001178481 0.005550110 6 1 0.012285832 0.011599369 0.006178172 7 1 -0.005269196 -0.009755575 0.002538738 8 1 0.003301464 -0.006947415 -0.001137115 9 1 0.003138510 0.015569626 -0.006571544 10 8 -0.030191975 0.006772613 0.037718964 11 8 0.006507600 0.000883619 -0.030971888 12 8 -0.000163177 -0.012304192 0.000466765 13 1 0.007390793 0.016808614 -0.013445814 14 8 -0.003180510 -0.018210856 -0.006088887 15 1 -0.003548261 0.022877083 0.004797685 16 6 0.011979853 0.004807447 0.047525638 17 8 -0.004046870 -0.002047571 -0.027002685 18 8 0.013871582 0.016703682 -0.034634233 19 6 -0.012440495 -0.012071326 0.007609442 20 1 -0.000407223 -0.000095274 0.000783516 21 1 -0.000650398 0.000047873 0.000637205 22 1 -0.005522905 -0.003860958 -0.004393327 23 6 0.006276533 -0.001140440 -0.018330548 24 6 -0.001026162 0.003695073 0.022645266 25 6 0.003399613 0.001462725 -0.001062116 26 6 -0.001557580 0.001673268 -0.001741458 27 6 0.002229308 -0.000296735 -0.020610642 28 1 -0.013313376 0.003310639 0.006790122 29 1 -0.007992630 0.008983028 -0.006363614 30 1 0.004591883 0.008539866 0.012270906 31 1 0.011994875 0.003574334 0.008835758 32 1 0.000846597 -0.001597106 -0.020620135 33 8 -0.022386500 -0.001604912 0.005181998 34 8 0.022973553 -0.010589561 0.006767356 35 8 -0.014880433 0.005244976 -0.012320265 36 1 0.020029521 -0.002001850 0.007660896 37 8 -0.016662781 0.016660579 0.005902174 38 1 0.006959774 -0.021925786 -0.001387182 39 6 -0.020320466 0.024974757 -0.000259565 40 8 0.016190332 -0.021632072 -0.050253433 41 8 0.005907434 -0.018717426 -0.006741864 42 6 -0.003051141 0.010352719 0.004548567 43 1 -0.002841077 -0.001491549 -0.000972944 44 1 -0.001941646 -0.004141375 0.004026782 45 1 0.002333880 0.001011031 -0.002922177 46 6 0.013338181 0.007618508 -0.004984134 47 6 -0.006043737 0.009291088 0.003895107 48 6 -0.014312442 0.002130390 0.002808975 49 6 0.001160098 0.011921618 -0.003377082 50 6 0.005991098 0.002395252 -0.005683739 51 1 -0.012367492 -0.004138471 0.004315603 52 1 0.004780287 0.012075126 -0.012023730 53 1 -0.008459733 0.002820504 0.009103164 54 1 -0.002068873 -0.000887185 0.014116403 55 1 0.008181266 -0.007017621 -0.010674847 56 8 -0.031528914 -0.004503008 -0.006519074 57 8 0.013008676 -0.031316928 -0.007956730 58 1 0.008370509 0.016814663 0.012716198 59 8 -0.008694192 -0.012798319 0.004871861 60 1 0.020869830 0.010379088 -0.005956609 61 8 -0.013437952 0.008082617 -0.006178367 62 1 0.013041873 -0.016622573 0.012407550 63 6 -0.040155533 0.035643025 -0.008495940 64 8 0.022898959 -0.019315930 0.002854225 65 8 0.047267795 -0.020749358 0.025105172 66 6 0.007589739 0.007081108 -0.014796471 67 1 -0.000249106 0.000556169 -0.001195570 68 1 0.000557282 0.001513112 -0.001401449 69 1 0.007582801 -0.001901247 -0.002989575 70 19 -0.032380163 -0.014119528 0.054582707 ------------------------------------------------------------------- Cartesian Forces: Max 0.054582707 RMS 0.013926235 Leave Link 716 at Wed Oct 22 22:04:15 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. Internal Forces: Max 0.059213508 RMS 0.008782912 Search for a local minimum. Step number 1 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87829D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00426 0.00492 0.00499 0.00580 Eigenvalues --- 0.00633 0.00651 0.00693 0.00756 0.00931 Eigenvalues --- 0.00948 0.01042 0.01146 0.01204 0.01395 Eigenvalues --- 0.01495 0.01497 0.01536 0.01540 0.01543 Eigenvalues --- 0.01549 0.01551 0.01594 0.01619 0.01662 Eigenvalues --- 0.01675 0.01721 0.01778 0.01813 0.02263 Eigenvalues --- 0.02311 0.02318 0.02360 0.02565 0.02921 Eigenvalues --- 0.02965 0.03239 0.03255 0.03366 0.03452 Eigenvalues --- 0.03672 0.04046 0.04047 0.04360 0.04438 Eigenvalues --- 0.04515 0.04587 0.04648 0.04685 0.04725 Eigenvalues --- 0.04806 0.04814 0.04835 0.04918 0.04998 Eigenvalues --- 0.05072 0.05228 0.05635 0.05688 0.05859 Eigenvalues --- 0.05950 0.06173 0.06396 0.06469 0.06479 Eigenvalues --- 0.06565 0.06711 0.06863 0.07130 0.07203 Eigenvalues --- 0.07253 0.07280 0.07374 0.07664 0.08148 Eigenvalues --- 0.08881 0.09120 0.09908 0.10013 0.10040 Eigenvalues --- 0.10181 0.10581 0.10735 0.10989 0.10993 Eigenvalues --- 0.11065 0.11624 0.12352 0.12471 0.14060 Eigenvalues --- 0.14509 0.14655 0.15203 0.15545 0.15551 Eigenvalues --- 0.15997 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 0.16256 Eigenvalues --- 0.16854 0.17526 0.17537 0.18056 0.18380 Eigenvalues --- 0.18892 0.19370 0.19440 0.19702 0.19819 Eigenvalues --- 0.20181 0.20244 0.20423 0.22164 0.22604 Eigenvalues --- 0.23784 0.23877 0.24490 0.24750 0.24995 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25401 0.26027 0.26234 0.26510 0.26747 Eigenvalues --- 0.26817 0.26877 0.26978 0.28244 0.29089 Eigenvalues --- 0.31186 0.31234 0.31426 0.31452 0.31566 Eigenvalues --- 0.31604 0.31701 0.31739 0.31795 0.31809 Eigenvalues --- 0.31816 0.31850 0.31981 0.32115 0.32129 Eigenvalues --- 0.33876 0.34004 0.34025 0.34059 0.34102 Eigenvalues --- 0.34133 0.34150 0.34200 0.34228 0.34401 Eigenvalues --- 0.34411 0.37148 0.39373 0.40091 0.40188 Eigenvalues --- 0.41122 0.42098 0.42355 0.42483 0.43720 Eigenvalues --- 0.43774 0.43802 0.43876 0.43898 0.44413 Eigenvalues --- 0.44723 0.45248 0.45415 0.45814 0.45992 Eigenvalues --- 0.47569 0.53603 0.54455 0.54492 0.56238 Eigenvalues --- 0.57556 0.57718 0.57774 0.58129 0.58135 Eigenvalues --- 0.58269 0.71267 0.97494 0.99719 RFO step: Lambda=-1.06040031D-01 EMin= 3.03199923D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.11437886 RMS(Int)= 0.00194816 Iteration 2 RMS(Cart)= 0.00468527 RMS(Int)= 0.00016295 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00016292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016292 ITry= 1 IFail=0 DXMaxC= 4.85D-01 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 2.53770 -0.00500 0.00000 -0.00424 -0.00426 2.53345 R2 2.60384 -0.01107 0.00000 -0.01035 -0.01039 2.59346 R3 2.84494 -0.00770 0.00000 -0.01018 -0.01018 2.83476 R4 2.95278 -0.00917 0.00000 -0.01453 -0.01453 2.93824 R5 2.10609 -0.01515 0.00000 -0.01989 -0.01989 2.08620 R6 2.66773 0.02541 0.00000 0.02640 0.02638 2.69410 R7 2.66603 0.01925 0.00000 0.01981 0.01981 2.68584 R8 2.93465 -0.01637 0.00000 -0.02347 -0.02343 2.91123 R9 2.11220 -0.01273 0.00000 -0.01684 -0.01684 2.09536 R10 2.64989 0.01124 0.00000 0.01129 0.01129 2.66118 R11 2.83928 0.00241 0.00000 0.00309 0.00312 2.84240 R12 2.12268 -0.00974 0.00000 -0.01306 -0.01306 2.10963 R13 2.66577 0.00804 0.00000 0.00828 0.00828 2.67405 R14 2.07539 -0.00721 0.00000 -0.00910 -0.00910 2.06630 R15 2.68798 0.00507 0.00000 0.00540 0.00540 2.69338 R16 1.79493 0.02263 0.00000 0.01857 0.01857 1.81350 R17 1.79152 0.02332 0.00000 0.01903 0.01903 1.81055 R18 2.55620 0.00021 0.00000 0.00018 0.00018 2.55638 R19 2.29659 0.01006 0.00000 0.00522 0.00522 2.30181 R20 2.66791 0.02392 0.00000 0.02469 0.02469 2.69260 R21 2.06994 -0.00012 0.00000 -0.00015 -0.00015 2.06980 R22 2.06947 -0.00053 0.00000 -0.00066 -0.00066 2.06881 R23 2.06642 -0.00175 0.00000 -0.00217 -0.00217 2.06425 R24 2.94426 -0.01206 0.00000 -0.02011 -0.02015 2.92411 R25 2.11395 -0.01184 0.00000 -0.01570 -0.01570 2.09825 R26 2.68218 0.00041 0.00000 0.00506 0.00508 2.68726 R27 2.90530 -0.01582 0.00000 -0.02090 -0.02084 2.88446 R28 2.93159 -0.00885 0.00000 -0.01347 -0.01343 2.91816 R29 2.12360 -0.01579 0.00000 -0.02119 -0.02119 2.10241 R30 2.68867 0.00194 0.00000 0.00755 0.00754 2.69621 R31 2.63015 0.01320 0.00000 0.01532 0.01539 2.64554 R32 2.96424 -0.00143 0.00000 -0.00393 -0.00388 2.96035 R33 2.11324 -0.01172 0.00000 -0.01552 -0.01552 2.09772 R34 2.65598 0.00634 0.00000 0.00643 0.00643 2.66241 R35 2.95436 -0.00820 0.00000 -0.01376 -0.01378 2.94059 R36 2.11859 -0.01367 0.00000 -0.01823 -0.01823 2.10036 R37 2.65963 0.01105 0.00000 0.01126 0.01126 2.67089 R38 2.11182 -0.01516 0.00000 -0.02005 -0.02005 2.09177 R39 2.69629 -0.00324 0.00000 -0.00386 -0.00374 2.69255 R40 1.80748 0.02134 0.00000 0.01791 0.01791 1.82539 R41 1.79147 0.02272 0.00000 0.01853 0.01853 1.81001 R42 2.63938 -0.02018 0.00000 -0.01893 -0.01887 2.62051 R43 2.28751 -0.00255 0.00000 -0.00130 -0.00130 2.28622 R44 6.14304 0.02250 0.00000 0.08083 0.08080 6.22385 R45 2.73310 0.00123 0.00000 0.00036 0.00056 2.73366 R46 4.24637 0.02976 0.00000 0.08925 0.08946 4.33583 R47 2.07324 -0.00314 0.00000 -0.00394 -0.00394 2.06929 R48 2.07231 -0.00444 0.00000 -0.00557 -0.00557 2.06674 R49 2.07158 -0.00239 0.00000 -0.00299 -0.00299 2.06859 R50 6.05884 0.00394 0.00000 0.02510 0.02489 6.08373 R51 2.94997 -0.00939 0.00000 -0.01167 -0.01164 2.93833 R52 2.11646 -0.01356 0.00000 -0.01804 -0.01804 2.09842 R53 2.69394 -0.00485 0.00000 -0.00611 -0.00611 2.68783 R54 2.89299 -0.00632 0.00000 -0.01115 -0.01123 2.88176 R55 2.94595 -0.01333 0.00000 -0.02048 -0.02051 2.92544 R56 2.10634 -0.01247 0.00000 -0.01637 -0.01637 2.08997 R57 2.66403 0.01669 0.00000 0.01718 0.01712 2.68116 R58 2.64140 0.01281 0.00000 0.01269 0.01269 2.65409 R59 2.93483 -0.01491 0.00000 -0.02069 -0.02069 2.91414 R60 2.10879 -0.01403 0.00000 -0.01848 -0.01848 2.09031 R61 2.64797 0.01004 0.00000 0.01005 0.01005 2.65802 R62 2.93897 -0.00827 0.00000 -0.01262 -0.01256 2.92641 R63 2.11574 -0.01055 0.00000 -0.01402 -0.01402 2.10172 R64 2.66727 0.00586 0.00000 0.00605 0.00605 2.67331 R65 2.11120 -0.01395 0.00000 -0.01842 -0.01842 2.09278 R66 1.79037 0.02257 0.00000 0.01838 0.01838 1.80874 R67 1.79628 0.02392 0.00000 0.01968 0.01968 1.81597 R68 1.79447 0.02449 0.00000 0.02009 0.02009 1.81456 R69 2.56395 0.00509 0.00000 0.00445 0.00445 2.56840 R70 2.31087 -0.00697 0.00000 -0.00371 -0.00269 2.30818 R71 6.24998 0.01275 0.00000 0.05442 0.05316 6.30314 R72 2.66692 0.02521 0.00000 0.02599 0.02599 2.69291 R73 4.17820 0.02944 0.00000 0.08701 0.08814 4.26635 R74 2.07078 -0.00061 0.00000 -0.00077 -0.00077 2.07002 R75 2.07106 -0.00054 0.00000 -0.00067 -0.00067 2.07038 R76 2.06658 -0.00163 0.00000 -0.00203 -0.00203 2.06455 A1 2.19681 0.00311 0.00000 0.00361 0.00347 2.20028 A2 2.13987 -0.00375 0.00000 -0.00539 -0.00539 2.13448 A3 1.94628 0.00056 0.00000 0.00143 0.00143 1.94772 A4 1.95673 -0.00024 0.00000 -0.01295 -0.01336 1.94336 A5 2.00328 -0.01176 0.00000 -0.01824 -0.01814 1.98514 A6 2.01360 -0.01250 0.00000 -0.02034 -0.02068 1.99292 A7 1.82238 0.00448 0.00000 0.01302 0.01291 1.83528 A8 1.98006 -0.00236 0.00000 -0.01350 -0.01453 1.96553 A9 1.66071 0.02690 0.00000 0.06515 0.06532 1.72603 A10 1.93376 0.01132 0.00000 0.01769 0.01763 1.95139 A11 1.87700 -0.00105 0.00000 -0.00305 -0.00293 1.87407 A12 1.91551 -0.00772 0.00000 -0.01115 -0.01107 1.90444 A13 1.92954 -0.00828 0.00000 -0.01873 -0.01864 1.91091 A14 2.00672 -0.00354 0.00000 -0.00888 -0.00885 1.99787 A15 1.79275 0.00881 0.00000 0.02402 0.02398 1.81673 A16 1.92532 -0.00463 0.00000 -0.00733 -0.00732 1.91801 A17 1.93256 -0.00533 0.00000 -0.01565 -0.01568 1.91688 A18 1.85144 0.00463 0.00000 0.00707 0.00713 1.85857 A19 1.89432 0.00540 0.00000 0.00936 0.00925 1.90357 A20 1.95601 -0.00009 0.00000 0.00400 0.00399 1.96000 A21 1.90431 -0.00023 0.00000 0.00200 0.00199 1.90631 A22 2.12586 0.00189 0.00000 0.00193 0.00190 2.12776 A23 2.10392 -0.00403 0.00000 -0.00741 -0.00739 2.09653 A24 2.05300 0.00211 0.00000 0.00551 0.00552 2.05852 A25 2.05053 -0.00251 0.00000 -0.00493 -0.00505 2.04549 A26 2.09586 0.00289 0.00000 0.00455 0.00455 2.10041 A27 1.90372 0.00403 0.00000 0.00849 0.00849 1.91221 A28 1.87741 0.00669 0.00000 0.01410 0.01410 1.89151 A29 2.17141 -0.02738 0.00000 -0.04307 -0.04308 2.12833 A30 2.18314 -0.03181 0.00000 -0.05007 -0.05007 2.13306 A31 1.92818 0.05921 0.00000 0.09333 0.09332 2.02151 A32 2.08508 0.00726 0.00000 0.01143 0.01143 2.09652 A33 1.95499 -0.00163 0.00000 -0.00384 -0.00386 1.95113 A34 1.94472 -0.00080 0.00000 -0.00199 -0.00202 1.94270 A35 1.78931 0.01220 0.00000 0.02634 0.02631 1.81562 A36 1.92032 -0.00101 0.00000 -0.00318 -0.00321 1.91711 A37 1.92635 -0.00437 0.00000 -0.00873 -0.00875 1.91760 A38 1.92475 -0.00386 0.00000 -0.00734 -0.00738 1.91738 A39 1.90673 -0.00029 0.00000 0.00083 0.00091 1.90764 A40 1.99849 -0.00186 0.00000 -0.00651 -0.00661 1.99188 A41 1.92424 0.00146 0.00000 -0.00344 -0.00356 1.92068 A42 1.82223 0.00364 0.00000 0.01646 0.01639 1.83862 A43 1.86803 0.00010 0.00000 0.00223 0.00221 1.87024 A44 1.93692 -0.00281 0.00000 -0.00778 -0.00770 1.92922 A45 1.87857 -0.00166 0.00000 -0.00821 -0.00830 1.87027 A46 1.94660 -0.00626 0.00000 -0.01372 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-0.00968 -0.00993 3.09064 D200 -2.80852 0.00373 0.00000 0.01205 0.01222 -2.79630 D201 -1.71784 -0.00457 0.00000 -0.00903 -0.00892 -1.72676 D202 -2.06669 0.00274 0.00000 0.00345 0.00340 -2.06330 D203 -2.47319 -0.00101 0.00000 -0.00325 -0.00305 -2.47624 D204 1.02423 -0.01286 0.00000 -0.03064 -0.03066 0.99357 D205 0.67537 -0.00554 0.00000 -0.01816 -0.01835 0.65702 D206 0.26888 -0.00929 0.00000 -0.02486 -0.02480 0.24408 D207 -1.11649 0.00125 0.00000 0.00373 0.00375 -1.11274 D208 1.05124 -0.00100 0.00000 -0.00239 -0.00243 1.04881 D209 3.11017 0.00025 0.00000 0.00099 0.00101 3.11118 Item Value Threshold Converged? Maximum Force 0.059214 0.000450 NO RMS Force 0.008783 0.000300 NO Maximum Displacement 0.484721 0.001800 NO RMS Displacement 0.114468 0.001200 NO Predicted change in Energy=-4.988290D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:04:15 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434294 -0.014632 1.770821 2 6 0 -3.164725 -1.513690 -0.068933 3 6 0 -4.426201 -0.853273 -0.693503 4 6 0 -4.500317 0.652453 -0.376320 5 6 0 -4.116860 0.892822 1.058111 6 1 0 -5.313008 -1.365026 -0.267883 7 1 0 -3.800140 1.214174 -1.040018 8 1 0 -4.436437 1.829014 1.523966 9 1 0 -3.210956 -2.614458 -0.139102 10 8 0 -2.998989 -1.235386 1.319441 11 8 0 -1.934386 -0.986724 -0.547079 12 8 0 -4.477371 -1.163423 -2.066208 13 1 0 -4.201081 -0.400437 -2.578529 14 8 0 -5.828267 1.056061 -0.651996 15 1 0 -5.912198 1.985887 -0.436732 16 6 0 -3.005769 0.235431 3.186484 17 8 0 -3.604059 -0.376542 4.234124 18 8 0 -2.117814 1.020596 3.467091 19 6 0 -4.653385 -1.314164 4.010481 20 1 0 -5.468334 -0.879584 3.421706 21 1 0 -4.280753 -2.218416 3.518555 22 1 0 -5.009299 -1.557597 5.014123 23 6 0 -0.445250 -0.324927 -2.235014 24 6 0 0.919306 -1.092436 -0.396841 25 6 0 0.908310 -2.519323 -0.987178 26 6 0 -0.497175 -2.761294 -1.635364 27 6 0 -1.364271 -1.475073 -1.758643 28 1 0 -0.048852 -0.565786 -3.243840 29 1 0 1.079362 -3.235948 -0.156857 30 1 0 -0.341865 -3.124565 -2.674241 31 1 0 -2.166024 -1.652680 -2.500881 32 1 0 0.165897 -1.069979 0.421467 33 8 0 0.701347 -0.121112 -1.418952 34 8 0 2.039202 -0.623358 0.300073 35 8 0 1.856049 -2.716944 -2.010749 36 1 0 2.728578 -2.728177 -1.596460 37 8 0 -1.249870 -3.707722 -0.903686 38 1 0 -0.862486 -4.569016 -1.063426 39 6 0 -1.247748 0.967137 -2.363239 40 8 0 -0.919512 2.009698 -1.509829 41 8 0 -2.157186 1.132029 -3.143870 42 6 0 -1.201619 3.328284 -2.033638 43 1 0 -0.527716 4.004810 -1.497687 44 1 0 -0.989082 3.386285 -3.104891 45 1 0 -2.247511 3.592405 -1.847610 46 6 0 3.657125 1.133363 0.137087 47 6 0 4.870540 0.247576 2.020040 48 6 0 4.629300 -1.205988 1.545166 49 6 0 4.394017 -1.245988 0.021650 50 6 0 3.249159 -0.279130 -0.369006 51 1 0 4.575792 1.449135 -0.400878 52 1 0 3.752097 -1.624452 2.073326 53 1 0 5.317293 -0.933069 -0.513691 54 1 0 3.132125 -0.262370 -1.470126 55 1 0 4.751185 0.340400 3.115620 56 8 0 3.909263 1.172246 1.536357 57 8 0 6.132684 0.651278 1.554640 58 1 0 6.495178 1.294335 2.163903 59 8 0 5.674159 -2.064224 1.932618 60 1 0 6.500680 -1.707263 1.596608 61 8 0 4.054838 -2.543357 -0.428952 62 1 0 4.591603 -3.174432 0.056490 63 6 0 2.538662 2.145666 -0.086048 64 8 0 2.540321 3.044798 -1.105271 65 8 0 1.541170 2.250647 0.611015 66 6 0 3.640212 3.140116 -2.006303 67 1 0 4.556605 3.454551 -1.495159 68 1 0 3.811851 2.199002 -2.540328 69 1 0 3.335531 3.913076 -2.715729 70 19 0 -0.670864 1.825666 0.763643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1297328 0.0600124 0.0591430 Leave Link 202 at Wed Oct 22 22:04:15 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6004.3390890752 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:04:15 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:04:16 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:04:17 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.001582 0.002697 0.019085 Rot= 0.999999 0.000755 0.000141 0.000726 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= -2771.76672822477 Leave Link 401 at Wed Oct 22 22:04:29 2014, MaxMem= 1048576000 cpu: 96.7 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 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= -2771.89869192236 DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.89869192236 IErMin= 1 ErrMin= 2.57D-03 ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 2.43D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-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=4.02D-04 MaxDP=2.59D-02 OVMax= 2.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.02D-04 CP: 9.99D-01 E= -2771.93981535021 Delta-E= -0.041123427851 Rises=F Damp=F DIIS: error= 4.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.93981535021 IErMin= 2 ErrMin= 4.58D-04 ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 2.43D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: -0.195D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.102D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=7.64D-03 DE=-4.11D-02 OVMax= 1.63D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 9.99D-01 1.04D+00 E= -2771.93894503155 Delta-E= 0.000870318665 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.93981535021 IErMin= 2 ErrMin= 4.58D-04 ErrMax= 8.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.68D-04 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.425D-01 0.656D+00 0.387D+00 Coeff-En: 0.000D+00 0.666D+00 0.334D+00 Coeff: -0.110D-01 0.663D+00 0.348D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=5.70D-03 DE= 8.70D-04 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 9.99D-01 1.06D+00 4.36D-01 E= -2771.94068440741 Delta-E= -0.001739375868 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.94068440741 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 8.68D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.202D-01 0.248D+00 0.161D+00 0.611D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.247D+00 0.161D+00 0.612D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.10D-03 DE=-1.74D-03 OVMax= 2.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 9.99D-01 1.07D+00 4.39D-01 7.34D-01 E= -2771.94070359714 Delta-E= -0.000019189731 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.94070359714 IErMin= 5 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 3.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.663D-02 0.658D-01 0.494D-01 0.405D+00 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.313D+00 0.687D+00 Coeff: -0.662D-02 0.657D-01 0.493D-01 0.404D+00 0.487D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=5.44D-04 DE=-1.92D-05 OVMax= 1.23D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 9.99D-01 1.07D+00 4.45D-01 8.12D-01 6.04D-01 E= -2771.94071672365 Delta-E= -0.000013126501 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.94071672365 IErMin= 6 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-07 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.120D-01 0.119D-01 0.156D+00 0.246D+00 0.576D+00 Coeff: -0.169D-02 0.120D-01 0.119D-01 0.156D+00 0.246D+00 0.576D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.47D-04 DE=-1.31D-05 OVMax= 3.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 9.99D-01 1.07D+00 4.45D-01 8.26D-01 6.27D-01 CP: 7.39D-01 E= -2771.94071714250 Delta-E= -0.000000418851 Rises=F Damp=F DIIS: error= 9.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.94071714250 IErMin= 7 ErrMin= 9.20D-06 ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 7.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04-0.409D-02-0.917D-03 0.315D-01 0.793D-01 0.390D+00 Coeff-Com: 0.504D+00 Coeff: 0.536D-04-0.409D-02-0.917D-03 0.315D-01 0.793D-01 0.390D+00 Coeff: 0.504D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=7.48D-05 DE=-4.19D-07 OVMax= 1.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.27D-07 CP: 9.99D-01 1.07D+00 4.47D-01 8.30D-01 6.37D-01 CP: 7.90D-01 5.62D-01 E= -2771.94071733688 Delta-E= -0.000000194381 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.94071733688 IErMin= 8 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.364D-02-0.170D-02 0.218D-02 0.213D-01 0.164D+00 Coeff-Com: 0.285D+00 0.533D+00 Coeff: 0.200D-03-0.364D-02-0.170D-02 0.218D-02 0.213D-01 0.164D+00 Coeff: 0.285D+00 0.533D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=1.31D-05 DE=-1.94D-07 OVMax= 3.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 9.99D-01 1.07D+00 4.47D-01 8.30D-01 6.39D-01 CP: 8.04D-01 6.14D-01 7.15D-01 E= -2771.94071735008 Delta-E= -0.000000013200 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.94071735008 IErMin= 9 ErrMin= 5.56D-07 ErrMax= 5.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-04-0.130D-02-0.700D-03-0.281D-02 0.114D-02 0.330D-01 Coeff-Com: 0.795D-01 0.269D+00 0.623D+00 Coeff: 0.927D-04-0.130D-02-0.700D-03-0.281D-02 0.114D-02 0.330D-01 Coeff: 0.795D-01 0.269D+00 0.623D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=4.48D-06 DE=-1.32D-08 OVMax= 6.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.98D-08 CP: 9.99D-01 1.07D+00 4.47D-01 8.30D-01 6.40D-01 CP: 8.09D-01 6.26D-01 7.64D-01 8.31D-01 E= -2771.94071735128 Delta-E= -0.000000001199 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.94071735128 IErMin=10 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-04-0.255D-03-0.162D-03-0.182D-02-0.191D-02-0.203D-02 Coeff-Com: 0.812D-02 0.838D-01 0.346D+00 0.568D+00 Coeff: 0.260D-04-0.255D-03-0.162D-03-0.182D-02-0.191D-02-0.203D-02 Coeff: 0.812D-02 0.838D-01 0.346D+00 0.568D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.79D-06 DE=-1.20D-09 OVMax= 3.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 9.99D-01 1.07D+00 4.47D-01 8.30D-01 6.40D-01 CP: 8.09D-01 6.29D-01 7.81D-01 8.79D-01 7.54D-01 E= -2771.94071735154 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.94071735154 IErMin=11 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-05 0.531D-04 0.158D-04-0.724D-03-0.141D-02-0.666D-02 Coeff-Com: -0.790D-02 0.115D-01 0.124D+00 0.377D+00 0.504D+00 Coeff: 0.140D-05 0.531D-04 0.158D-04-0.724D-03-0.141D-02-0.666D-02 Coeff: -0.790D-02 0.115D-01 0.124D+00 0.377D+00 0.504D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.28D-06 DE=-2.64D-10 OVMax= 1.81D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.12D-09 CP: 9.99D-01 1.07D+00 4.47D-01 8.30D-01 6.40D-01 CP: 8.08D-01 6.29D-01 7.87D-01 9.01D-01 8.12D-01 CP: 6.38D-01 E= -2771.94071735122 Delta-E= 0.000000000322 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.94071735154 IErMin=12 ErrMin= 3.75D-08 ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-12 BMatP= 6.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-05 0.583D-04 0.269D-04-0.220D-03-0.614D-03-0.375D-02 Coeff-Com: -0.576D-02-0.291D-02 0.332D-01 0.157D+00 0.296D+00 0.526D+00 Coeff: -0.190D-05 0.583D-04 0.269D-04-0.220D-03-0.614D-03-0.375D-02 Coeff: -0.576D-02-0.291D-02 0.332D-01 0.157D+00 0.296D+00 0.526D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=2.73D-07 DE= 3.22D-10 OVMax= 5.17D-07 SCF Done: E(RB3LYP) = -2771.94071735 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0071 KE= 2.752436151337D+03 PE=-1.848884034894D+04 EE= 6.960124391178D+03 Leave Link 502 at Wed Oct 22 22:07:58 2014, MaxMem= 1048576000 cpu: 1668.3 (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 Wed Oct 22 22:07:58 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:07:58 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 Wed Oct 22 22:08:54 2014, MaxMem= 1048576000 cpu: 439.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.52766102D+00 1.52434605D+00-4.44657107D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003051831 -0.004370827 -0.001164926 2 6 0.003260429 -0.001478585 0.009049984 3 6 0.001107755 -0.006277639 0.005346896 4 6 -0.000073172 -0.002064947 -0.004813942 5 6 0.001383447 0.001047423 0.002316038 6 1 0.006732200 0.008067160 0.004320129 7 1 -0.003132708 -0.006175735 0.002338192 8 1 0.002993529 -0.003939869 -0.000261608 9 1 0.002939365 0.009763437 -0.004327382 10 8 -0.017975018 0.000714154 0.013353270 11 8 0.000078605 -0.000663323 -0.011179323 12 8 0.000427670 -0.006639440 -0.001468071 13 1 0.003362388 0.009505601 -0.006629801 14 8 -0.001572250 -0.010969696 -0.002618092 15 1 -0.002273985 0.012059745 0.001387208 16 6 0.004629141 0.003474803 0.032599969 17 8 0.006238778 0.004393887 -0.019760360 18 8 0.003263540 0.003668143 -0.017176568 19 6 -0.008143975 -0.008326227 0.003073352 20 1 0.000491608 0.000515646 0.000614014 21 1 0.000225813 0.000846712 0.000543054 22 1 -0.001866892 -0.001415164 -0.002633322 23 6 0.007993359 -0.002114488 -0.011040398 24 6 0.001819081 0.001693383 0.014337281 25 6 0.003461564 0.000402388 -0.002609179 26 6 -0.002763683 -0.000482017 0.002131018 27 6 0.002859922 -0.001013106 -0.014790724 28 1 -0.009493812 0.001797094 0.003813131 29 1 -0.005584888 0.004889612 -0.003628516 30 1 0.003867127 0.005218864 0.007531099 31 1 0.007876181 0.002141302 0.005442909 32 1 -0.000408280 0.000454013 -0.013444798 33 8 -0.014371899 0.000191061 0.008068116 34 8 0.011278932 -0.011069777 0.001004103 35 8 -0.009713264 0.005319917 -0.007485315 36 1 0.010913081 -0.002821089 0.004442309 37 8 -0.009442942 0.009296036 0.003339323 38 1 0.003707395 -0.011713620 -0.000557513 39 6 -0.016357314 0.022724897 0.001021508 40 8 0.011487450 -0.015048009 -0.041250536 41 8 0.004256350 -0.012972170 -0.005853823 42 6 -0.003102898 0.006908584 0.002478425 43 1 -0.001754480 -0.001506694 -0.000055762 44 1 -0.001583894 -0.002493087 0.001823801 45 1 0.001092964 0.000578387 -0.001948696 46 6 0.011799523 0.006177643 -0.004456627 47 6 -0.004330140 0.008255181 0.000452480 48 6 -0.008363560 0.000816875 0.003721306 49 6 0.000086602 0.007087218 -0.002737910 50 6 0.004330261 0.002081970 -0.003476424 51 1 -0.007411144 -0.003358680 0.002735432 52 1 0.001895780 0.008151891 -0.007722229 53 1 -0.005150826 0.002645201 0.006026387 54 1 -0.001751279 -0.000990051 0.008336824 55 1 0.006227163 -0.004223797 -0.006815480 56 8 -0.016629862 -0.006284985 -0.000811996 57 8 0.005203250 -0.017874659 -0.003415787 58 1 0.004860581 0.009525463 0.006338246 59 8 -0.003633205 -0.009737562 0.001319953 60 1 0.010465295 0.007235986 -0.002680768 61 8 -0.006940421 0.003334042 -0.001878347 62 1 0.007540840 -0.008645665 0.006578137 63 6 -0.027247237 0.027748597 -0.005168214 64 8 0.012109492 -0.016715972 0.006727731 65 8 0.040389979 -0.008078635 0.006817002 66 6 0.004975473 0.003413591 -0.008605566 67 1 -0.000776958 0.000357681 -0.000225046 68 1 -0.000328592 0.000972596 -0.000465912 69 1 0.003397088 -0.001357179 -0.000878968 70 19 -0.025798591 -0.012653487 0.044609303 ------------------------------------------------------------------- Cartesian Forces: Max 0.044609303 RMS 0.009306798 Leave Link 716 at Wed Oct 22 22:08:54 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 0.025923541 RMS 0.004927953 Search for a local minimum. Step number 2 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49280D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.62D-02 DEPred=-4.99D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 5.0454D-01 1.0977D+00 Trust test= 9.25D-01 RLast= 3.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00428 0.00494 0.00498 0.00583 Eigenvalues --- 0.00642 0.00655 0.00694 0.00765 0.00951 Eigenvalues --- 0.00967 0.01073 0.01193 0.01211 0.01408 Eigenvalues --- 0.01490 0.01501 0.01536 0.01540 0.01543 Eigenvalues --- 0.01551 0.01587 0.01594 0.01618 0.01662 Eigenvalues --- 0.01675 0.01721 0.01753 0.01821 0.02263 Eigenvalues --- 0.02302 0.02318 0.02344 0.02587 0.02916 Eigenvalues --- 0.02978 0.03234 0.03271 0.03366 0.03483 Eigenvalues --- 0.03668 0.04004 0.04173 0.04365 0.04408 Eigenvalues --- 0.04544 0.04594 0.04655 0.04704 0.04799 Eigenvalues --- 0.04833 0.04865 0.04912 0.05009 0.05077 Eigenvalues --- 0.05151 0.05285 0.05630 0.05695 0.05761 Eigenvalues --- 0.06010 0.06184 0.06406 0.06520 0.06595 Eigenvalues --- 0.06697 0.06771 0.06934 0.07186 0.07240 Eigenvalues --- 0.07265 0.07341 0.07368 0.07616 0.08114 Eigenvalues --- 0.08840 0.09175 0.09629 0.10015 0.10071 Eigenvalues --- 0.10257 0.10412 0.10507 0.10865 0.10867 Eigenvalues --- 0.11037 0.11569 0.12332 0.12433 0.13885 Eigenvalues --- 0.14357 0.14587 0.15156 0.15519 0.15585 Eigenvalues --- 0.15935 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16172 0.16331 Eigenvalues --- 0.16819 0.17465 0.17699 0.17996 0.18512 Eigenvalues --- 0.18935 0.19167 0.19598 0.19692 0.19788 Eigenvalues --- 0.20181 0.20312 0.21109 0.22024 0.22487 Eigenvalues --- 0.23520 0.23782 0.24304 0.24582 0.24748 Eigenvalues --- 0.24988 0.24999 0.25000 0.25000 0.25386 Eigenvalues --- 0.26000 0.26201 0.26506 0.26585 0.26781 Eigenvalues --- 0.26861 0.26958 0.28102 0.28634 0.30375 Eigenvalues --- 0.30866 0.31219 0.31346 0.31437 0.31498 Eigenvalues --- 0.31590 0.31652 0.31720 0.31762 0.31804 Eigenvalues --- 0.31840 0.31955 0.32074 0.32121 0.32445 Eigenvalues --- 0.33859 0.34000 0.34057 0.34101 0.34134 Eigenvalues --- 0.34150 0.34200 0.34224 0.34261 0.34401 Eigenvalues --- 0.34412 0.37067 0.39419 0.39665 0.40094 Eigenvalues --- 0.41140 0.42083 0.42423 0.42889 0.43573 Eigenvalues --- 0.43763 0.43780 0.43893 0.44383 0.44654 Eigenvalues --- 0.44893 0.45188 0.45384 0.45868 0.46098 Eigenvalues --- 0.47611 0.53890 0.54482 0.54904 0.56390 Eigenvalues --- 0.57603 0.57743 0.57833 0.58129 0.58216 Eigenvalues --- 0.58251 0.72774 0.97741 0.99718 RFO step: Lambda=-3.64327320D-02 EMin= 3.02233052D-03 Quartic linear search produced a step of 1.36378. Iteration 1 RMS(Cart)= 0.29765714 RMS(Int)= 0.01412926 Iteration 2 RMS(Cart)= 0.05694149 RMS(Int)= 0.00100800 Iteration 3 RMS(Cart)= 0.00111899 RMS(Int)= 0.00090810 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00090810 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090810 ITry= 1 IFail=0 DXMaxC= 1.79D+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 2.53345 -0.00276 -0.00580 -0.00088 -0.00651 2.52694 R2 2.59346 -0.00489 -0.01417 0.00148 -0.01271 2.58074 R3 2.83476 -0.00067 -0.01389 0.01993 0.00604 2.84079 R4 2.93824 -0.00555 -0.01982 -0.00628 -0.02621 2.91204 R5 2.08620 -0.00958 -0.02712 -0.01257 -0.03969 2.04651 R6 2.69410 0.00771 0.03597 -0.02509 0.01063 2.70474 R7 2.68584 0.00476 0.02702 -0.02269 0.00433 2.69017 R8 2.91123 -0.00926 -0.03195 -0.00683 -0.03880 2.87242 R9 2.09536 -0.00745 -0.02297 -0.00687 -0.02984 2.06552 R10 2.66118 0.00712 0.01540 0.00691 0.02230 2.68348 R11 2.84240 0.00147 0.00425 0.00367 0.00815 2.85054 R12 2.10963 -0.00646 -0.01780 -0.01024 -0.02804 2.08158 R13 2.67405 0.00416 0.01129 0.00069 0.01198 2.68602 R14 2.06630 -0.00436 -0.01241 -0.00452 -0.01692 2.04938 R15 2.69338 0.00345 0.00736 0.00446 0.01182 2.70520 R16 1.81350 0.01206 0.02533 0.00283 0.02816 1.84167 R17 1.81055 0.01221 0.02595 0.00210 0.02805 1.83860 R18 2.55638 -0.01091 0.00025 -0.04223 -0.04198 2.51440 R19 2.30181 0.00079 0.00712 -0.00932 -0.00220 2.29962 R20 2.69260 0.01211 0.03368 0.00083 0.03451 2.72711 R21 2.06980 -0.00049 -0.00020 -0.00256 -0.00276 2.06703 R22 2.06881 -0.00086 -0.00090 -0.00354 -0.00444 2.06438 R23 2.06425 -0.00149 -0.00297 -0.00365 -0.00662 2.05763 R24 2.92411 -0.00854 -0.02748 -0.01951 -0.04670 2.87741 R25 2.09825 -0.00724 -0.02141 -0.00841 -0.02982 2.06844 R26 2.68726 0.00111 0.00693 0.00979 0.01683 2.70409 R27 2.88446 -0.00645 -0.02842 0.01102 -0.01710 2.86736 R28 2.91816 -0.00418 -0.01831 0.00041 -0.01801 2.90015 R29 2.10241 -0.00960 -0.02890 -0.01102 -0.03992 2.06249 R30 2.69621 0.00119 0.01029 0.00567 0.01533 2.71154 R31 2.64554 0.00586 0.02099 -0.00113 0.02019 2.66573 R32 2.96035 -0.00247 -0.00530 -0.01721 -0.02243 2.93792 R33 2.09772 -0.00673 -0.02116 -0.00557 -0.02673 2.07099 R34 2.66241 0.00267 0.00876 -0.00227 0.00649 2.66890 R35 2.94059 -0.00584 -0.01879 -0.01517 -0.03372 2.90686 R36 2.10036 -0.00820 -0.02486 -0.00877 -0.03363 2.06673 R37 2.67089 0.00611 0.01536 0.00278 0.01814 2.68903 R38 2.09177 -0.00970 -0.02734 -0.01338 -0.04072 2.05105 R39 2.69255 -0.00081 -0.00510 0.00467 0.00036 2.69291 R40 1.82539 0.01180 0.02442 0.00429 0.02871 1.85410 R41 1.81001 0.01213 0.02528 0.00288 0.02816 1.83817 R42 2.62051 -0.01653 -0.02573 -0.02745 -0.05288 2.56763 R43 2.28622 -0.00119 -0.00177 0.00017 -0.00159 2.28462 R44 6.22385 0.01557 0.11020 0.13259 0.24295 6.46679 R45 2.73366 0.00035 0.00077 -0.00107 0.00164 2.73530 R46 4.33583 0.02368 0.12200 0.18044 0.30444 4.64026 R47 2.06929 -0.00204 -0.00538 -0.00281 -0.00818 2.06111 R48 2.06674 -0.00223 -0.00760 -0.00008 -0.00768 2.05907 R49 2.06859 -0.00123 -0.00408 -0.00025 -0.00434 2.06425 R50 6.08373 0.00454 0.03394 0.10522 0.13687 6.22059 R51 2.93833 -0.00275 -0.01587 0.01833 0.00264 2.94097 R52 2.09842 -0.00841 -0.02460 -0.01039 -0.03499 2.06343 R53 2.68783 -0.00148 -0.00834 0.00408 -0.00429 2.68354 R54 2.88176 -0.00053 -0.01532 0.01595 0.00021 2.88197 R55 2.92544 -0.00764 -0.02797 -0.00933 -0.03744 2.88800 R56 2.08997 -0.00778 -0.02232 -0.00969 -0.03201 2.05796 R57 2.68116 0.00595 0.02335 -0.01196 0.01115 2.69231 R58 2.65409 0.00568 0.01730 -0.00319 0.01412 2.66821 R59 2.91414 -0.00893 -0.02822 -0.00984 -0.03804 2.87610 R60 2.09031 -0.00828 -0.02520 -0.00796 -0.03316 2.05714 R61 2.65802 0.00622 0.01371 0.00553 0.01923 2.67725 R62 2.92641 -0.00519 -0.01713 -0.00658 -0.02347 2.90294 R63 2.10172 -0.00643 -0.01913 -0.00735 -0.02648 2.07524 R64 2.67331 0.00323 0.00825 0.00142 0.00966 2.68298 R65 2.09278 -0.00812 -0.02513 -0.00727 -0.03239 2.06038 R66 1.80874 0.01228 0.02506 0.00368 0.02874 1.83748 R67 1.81597 0.01263 0.02684 0.00254 0.02939 1.84536 R68 1.81456 0.01322 0.02739 0.00366 0.03106 1.84561 R69 2.56840 -0.00620 0.00606 -0.03402 -0.02795 2.54045 R70 2.30818 -0.01016 -0.00367 -0.01671 -0.01637 2.29181 R71 6.30314 0.00808 0.07250 0.09143 0.15881 6.46195 R72 2.69291 0.01226 0.03545 -0.00147 0.03397 2.72689 R73 4.26635 0.02478 0.12020 0.16880 0.29317 4.55951 R74 2.07002 -0.00065 -0.00105 -0.00205 -0.00310 2.06692 R75 2.07038 -0.00066 -0.00092 -0.00232 -0.00324 2.06714 R76 2.06455 -0.00133 -0.00277 -0.00305 -0.00582 2.05873 A1 2.20028 0.00134 0.00473 -0.00214 0.00060 2.20088 A2 2.13448 -0.00114 -0.00735 0.00501 -0.00340 2.13108 A3 1.94772 -0.00032 0.00195 -0.00531 -0.00434 1.94337 A4 1.94336 -0.00107 -0.01822 0.00731 -0.01141 1.93195 A5 1.98514 -0.00366 -0.02474 0.01452 -0.01093 1.97420 A6 1.99292 -0.00332 -0.02820 0.02235 -0.00625 1.98667 A7 1.83528 0.00279 0.01760 0.01533 0.03315 1.86843 A8 1.96553 -0.00163 -0.01981 0.00555 -0.01619 1.94933 A9 1.72603 0.00814 0.08908 -0.07265 0.01696 1.74299 A10 1.95139 0.00511 0.02404 -0.00287 0.02037 1.97176 A11 1.87407 -0.00139 -0.00399 -0.01117 -0.01490 1.85917 A12 1.90444 -0.00156 -0.01509 0.01917 0.00459 1.90904 A13 1.91091 -0.00357 -0.02542 -0.00489 -0.02981 1.88109 A14 1.99787 -0.00381 -0.01207 -0.02096 -0.03266 1.96521 A15 1.81673 0.00523 0.03270 0.02248 0.05482 1.87155 A16 1.91801 -0.00173 -0.00998 0.01193 0.00118 1.91919 A17 1.91688 -0.00368 -0.02139 -0.02499 -0.04656 1.87032 A18 1.85857 0.00197 0.00972 0.00196 0.01190 1.87047 A19 1.90357 0.00172 0.01261 -0.01519 -0.00314 1.90043 A20 1.96000 0.00123 0.00544 0.01836 0.02370 1.98371 A21 1.90631 0.00033 0.00272 0.00741 0.01007 1.91638 A22 2.12776 0.00048 0.00259 0.00153 0.00361 2.13137 A23 2.09653 -0.00256 -0.01008 -0.00927 -0.01932 2.07721 A24 2.05852 0.00209 0.00753 0.00853 0.01608 2.07461 A25 2.04549 -0.00187 -0.00688 -0.01086 -0.01908 2.02641 A26 2.10041 0.01168 0.00621 0.07964 0.08584 2.18625 A27 1.91221 0.00040 0.01157 -0.01829 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0.06914 1.34040 D89 -2.97740 0.00145 0.00350 0.06142 0.06306 -2.91434 D90 -0.91305 0.00178 0.01004 0.03842 0.05030 -0.86275 D91 0.19257 0.00503 0.02560 0.05867 0.08432 0.27689 D92 2.24225 0.00265 0.00923 0.03845 0.04778 2.29004 D93 -1.93081 0.00475 0.02221 0.04913 0.07099 -1.85983 D94 2.24900 0.00137 0.00837 0.03231 0.04095 2.28996 D95 -1.98450 -0.00101 -0.00800 0.01208 0.00442 -1.98009 D96 0.12562 0.00109 0.00499 0.02276 0.02762 0.15324 D97 -1.94327 0.00292 0.02078 0.03963 0.06060 -1.88268 D98 0.10641 0.00054 0.00441 0.01940 0.02406 0.13046 D99 2.21653 0.00264 0.01739 0.03008 0.04726 2.26379 D100 1.24528 0.00110 -0.00040 0.05014 0.05029 1.29557 D101 -2.96794 0.00237 0.01190 0.05429 0.06584 -2.90210 D102 -0.87786 0.00099 0.00440 0.03038 0.03457 -0.84328 D103 -1.29531 0.00121 -0.00971 0.03327 0.02357 -1.27174 D104 0.73561 -0.00243 -0.01444 -0.03273 -0.04740 0.68821 D105 2.82071 -0.00114 -0.01115 -0.00552 -0.01672 2.80399 D106 2.91544 0.00477 0.01571 0.06343 0.07936 2.99481 D107 -1.33683 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-0.00697 -0.03763 -0.02113 -0.05948 -2.55497 D126 -2.72259 -0.00300 -0.01736 -0.03258 -0.04962 -2.77221 D127 -0.65955 -0.00227 -0.01898 -0.03960 -0.05792 -0.71747 D128 1.47260 -0.00550 -0.03262 -0.04641 -0.07931 1.39329 D129 -2.57741 0.00032 0.00274 0.01194 0.01458 -2.56283 D130 -0.96173 0.00269 0.01088 -0.00945 0.00238 -0.95935 D131 -0.79122 0.00065 0.00589 0.01230 0.01751 -0.77371 D132 -0.76262 -0.00025 0.00143 0.01616 0.01736 -0.74526 D133 0.85307 0.00212 0.00957 -0.00524 0.00516 0.85822 D134 1.02357 0.00008 0.00458 0.01651 0.02029 1.04386 D135 1.78932 0.00029 0.00179 0.00324 0.00503 1.79435 D136 -2.87818 0.00266 0.00993 -0.01815 -0.00717 -2.88535 D137 -2.70767 0.00062 0.00494 0.00360 0.00796 -2.69971 D138 -3.09895 0.00075 0.01018 0.00809 0.01817 -3.08079 D139 1.10880 0.00043 0.00717 0.00006 0.00718 1.11598 D140 -0.96825 -0.00117 -0.00252 -0.00266 -0.00521 -0.97346 D141 1.07611 -0.00005 0.00167 0.00682 0.00843 1.08454 D142 -0.99932 -0.00038 -0.00134 -0.00121 -0.00256 -1.00188 D143 -3.07638 -0.00198 -0.01103 -0.00393 -0.01495 -3.09132 D144 -0.97733 0.00105 0.01335 0.01088 0.02426 -0.95307 D145 -3.05276 0.00073 0.01034 0.00285 0.01327 -3.03949 D146 1.15337 -0.00088 0.00065 0.00013 0.00088 1.15426 D147 0.95973 0.00187 0.01382 0.01986 0.03358 0.99332 D148 -1.14570 0.00118 0.00573 0.03041 0.03600 -1.10971 D149 3.07813 0.00059 -0.00110 0.02310 0.02162 3.09975 D150 -1.77531 -0.00263 -0.01109 0.02524 0.01331 -1.76200 D151 1.36215 0.00074 0.00646 0.04184 0.04623 1.40839 D152 0.87404 -0.00310 -0.02312 -0.02207 -0.04353 0.83050 D153 0.32804 -0.00185 -0.00690 0.01931 0.01183 0.33987 D154 -2.81768 0.00153 0.01065 0.03591 0.04475 -2.77293 D155 2.97739 -0.00232 -0.01892 -0.02800 -0.04501 2.93238 D156 2.36931 -0.00052 0.00183 0.03049 0.03183 2.40114 D157 -0.77641 0.00286 0.01938 0.04710 0.06476 -0.71165 D158 -1.26452 -0.00099 -0.01019 -0.01681 -0.02501 -1.28954 D159 2.85521 0.00153 0.01048 0.03023 0.04023 2.89545 D160 0.73966 0.00379 0.02504 0.04225 0.06695 0.80660 D161 -1.24327 0.00023 0.00090 0.01187 0.01238 -1.23089 D162 0.85234 0.00127 0.01275 0.01303 0.02569 0.87803 D163 -1.26321 0.00354 0.02731 0.02505 0.05241 -1.21081 D164 3.03705 -0.00003 0.00316 -0.00533 -0.00216 3.03489 D165 -1.23789 -0.00524 -0.03665 0.00707 -0.02941 -1.26730 D166 2.92974 -0.00298 -0.02209 0.01910 -0.00269 2.92705 D167 0.94681 -0.00654 -0.04624 -0.01128 -0.05726 0.88956 D168 -0.87003 -0.00163 -0.01658 -0.02242 -0.03904 -0.90907 D169 -2.96768 -0.00110 -0.00377 -0.02836 -0.03050 -2.99817 D170 1.22004 -0.00578 -0.02860 -0.02117 -0.05153 1.16850 D171 -2.63116 0.00043 0.01107 -0.01953 -0.01018 -2.64134 D172 -0.46386 -0.00597 -0.03848 -0.03354 -0.07103 -0.53490 D173 1.49990 0.00275 0.01354 -0.01592 -0.00163 1.49826 D174 -0.94430 -0.00179 -0.00883 -0.01314 -0.02190 -0.96621 D175 1.14203 -0.00256 -0.01390 -0.02632 -0.04040 1.10163 D176 -3.05173 -0.00311 -0.01241 -0.02971 -0.04181 -3.09354 D177 1.16583 -0.00161 -0.01383 -0.01630 -0.03017 1.13566 D178 -3.03102 -0.00237 -0.01890 -0.02948 -0.04867 -3.07969 D179 -0.94160 -0.00292 -0.01741 -0.03287 -0.05008 -0.99168 D180 -3.13084 0.00090 0.00572 -0.00087 0.00487 -3.12597 D181 -1.04450 0.00013 0.00065 -0.01406 -0.01363 -1.05813 D182 1.04492 -0.00042 0.00214 -0.01745 -0.01504 1.02988 D183 -0.97607 0.00175 0.01237 0.04680 0.05912 -0.91695 D184 1.19765 0.00264 0.01042 0.03285 0.04345 1.24111 D185 -3.02620 0.00035 0.00398 0.02846 0.03231 -2.99389 D186 -1.02849 0.00053 0.00006 -0.01439 -0.01437 -1.04286 D187 0.99892 -0.00026 -0.00293 0.00289 -0.00008 0.99884 D188 3.07543 0.00087 0.00343 0.00068 0.00404 3.07947 D189 -3.13079 0.00142 0.00885 -0.00159 0.00720 -3.12359 D190 -1.10337 0.00063 0.00585 0.01570 0.02149 -1.08188 D191 0.97313 0.00176 0.01221 0.01348 0.02561 0.99874 D192 1.11687 -0.00293 -0.01606 -0.02351 -0.03945 1.07743 D193 -3.13889 -0.00371 -0.01906 -0.00623 -0.02516 3.11913 D194 -1.06239 -0.00259 -0.01270 -0.00844 -0.02104 -1.08342 D195 -0.68494 0.00073 0.00284 0.00597 0.00888 -0.67606 D196 -2.81121 0.00060 0.00469 -0.00524 0.00018 -2.81103 D197 1.42773 -0.00165 -0.00859 -0.01083 -0.02024 1.40750 D198 -0.05460 0.00028 0.00070 -0.00402 -0.00290 -0.05750 D199 3.09064 -0.00264 -0.01354 -0.01871 -0.03441 3.05623 D200 -2.79630 0.00312 0.01667 0.03944 0.05784 -2.73846 D201 -1.72676 -0.00305 -0.01216 0.00135 -0.00987 -1.73663 D202 -2.06330 0.00204 0.00463 0.01296 0.01694 -2.04636 D203 -2.47624 -0.00007 -0.00417 0.01584 0.01303 -2.46321 D204 0.99357 -0.00813 -0.04181 -0.04105 -0.08344 0.91012 D205 0.65702 -0.00305 -0.02502 -0.02943 -0.05663 0.60039 D206 0.24408 -0.00515 -0.03382 -0.02655 -0.06054 0.18354 D207 -1.11274 0.00053 0.00511 -0.00018 0.00492 -1.10783 D208 1.04881 -0.00029 -0.00331 0.00530 0.00193 1.05074 D209 3.11118 0.00019 0.00138 0.00250 0.00395 3.11512 Item Value Threshold Converged? Maximum Force 0.025924 0.000450 NO RMS Force 0.004928 0.000300 NO Maximum Displacement 1.785676 0.001800 NO RMS Displacement 0.343757 0.001200 NO Predicted change in Energy=-4.410616D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:08:54 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266719 0.224242 1.499082 2 6 0 -3.090147 -1.535856 -0.083530 3 6 0 -4.397915 -1.015453 -0.710871 4 6 0 -4.535099 0.496110 -0.628278 5 6 0 -4.021534 0.987871 0.702068 6 1 0 -5.215801 -1.456733 -0.135515 7 1 0 -3.912927 0.923258 -1.430651 8 1 0 -4.270839 1.994312 1.019919 9 1 0 -3.091045 -2.617918 -0.039289 10 8 0 -2.879105 -1.061405 1.250237 11 8 0 -1.913311 -1.035880 -0.709351 12 8 0 -4.508782 -1.501593 -2.040490 13 1 0 -4.296452 -0.782462 -2.663025 14 8 0 -5.902281 0.806747 -0.862042 15 1 0 -6.020996 1.771598 -0.822083 16 6 0 -2.586989 0.773727 2.722149 17 8 0 -2.985479 0.387821 3.931564 18 8 0 -1.659455 1.547703 2.575532 19 6 0 -4.068946 -0.554259 4.077159 20 1 0 -4.965084 -0.200773 3.559047 21 1 0 -3.777184 -1.536587 3.698621 22 1 0 -4.263875 -0.612658 5.146825 23 6 0 -0.484082 -0.341135 -2.315824 24 6 0 0.880309 -1.197630 -0.463039 25 6 0 0.914284 -2.554907 -1.178533 26 6 0 -0.479498 -2.793427 -1.824689 27 6 0 -1.352151 -1.531027 -1.929680 28 1 0 -0.081893 -0.469008 -3.325764 29 1 0 1.062879 -3.319752 -0.407838 30 1 0 -0.279297 -3.093479 -2.857160 31 1 0 -2.125646 -1.698383 -2.672460 32 1 0 0.088073 -1.281850 0.282931 33 8 0 0.601147 -0.149997 -1.402951 34 8 0 1.993338 -0.793921 0.303844 35 8 0 1.862534 -2.649103 -2.220937 36 1 0 2.751598 -2.723374 -1.812649 37 8 0 -1.253753 -3.770913 -1.139188 38 1 0 -0.866707 -4.648069 -1.303406 39 6 0 -1.386466 0.878407 -2.343246 40 8 0 -1.115707 1.789750 -1.372528 41 8 0 -2.279435 1.022160 -3.145463 42 6 0 -1.571575 3.141996 -1.614915 43 1 0 -0.966585 3.782774 -0.972263 44 1 0 -1.384605 3.389664 -2.659403 45 1 0 -2.635694 3.261755 -1.399174 46 6 0 3.516521 1.070353 0.364051 47 6 0 4.805107 0.056986 2.126787 48 6 0 4.628540 -1.325430 1.499615 49 6 0 4.386971 -1.214233 0.001063 50 6 0 3.188280 -0.300477 -0.295599 51 1 0 4.395819 1.486634 -0.131772 52 1 0 3.772560 -1.825204 1.949684 53 1 0 5.272590 -0.768691 -0.471321 54 1 0 3.057545 -0.173508 -1.370568 55 1 0 4.729454 0.001028 3.211738 56 8 0 3.761999 0.954577 1.757942 57 8 0 6.076251 0.506879 1.707967 58 1 0 6.444779 1.109759 2.375946 59 8 0 5.747177 -2.152402 1.767801 60 1 0 6.540248 -1.654154 1.491432 61 8 0 4.163959 -2.507424 -0.540851 62 1 0 4.770665 -3.125954 -0.090091 63 6 0 2.334149 2.028278 0.262932 64 8 0 2.327901 2.991246 -0.675108 65 8 0 1.398161 1.966946 1.031686 66 6 0 3.439381 3.212542 -1.568364 67 1 0 4.333874 3.515581 -1.016660 68 1 0 3.649525 2.328962 -2.178046 69 1 0 3.131092 4.028498 -2.221077 70 19 0 -0.915889 1.283842 1.021989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391496 0.0641573 0.0604207 Leave Link 202 at Wed Oct 22 22:08:54 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6136.0336956807 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:08:54 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= 668 RedAO= T EigKep= 9.97D-04 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 638 638 639 640 640 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:08:55 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:08:56 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.011359 -0.065601 -0.024966 Rot= 0.999996 0.000353 0.002649 0.001340 Ang= 0.34 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= -2771.62502751028 Leave Link 401 at Wed Oct 22 22:09:08 2014, MaxMem= 1048576000 cpu: 99.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 910000000 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= -2771.41754097797 DIIS: error= 7.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.41754097797 IErMin= 1 ErrMin= 7.54D-03 ErrMax= 7.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-01 BMatP= 2.21D-01 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.877 Goal= None Shift= 0.000 GapD= 0.877 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.31D-03 MaxDP=9.47D-02 OVMax= 1.07D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-03 CP: 9.94D-01 E= -2771.77499069373 Delta-E= -0.357449715766 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.77499069373 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-02 BMatP= 2.21D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.517D-01 0.948D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.506D-01 0.949D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=3.17D-02 DE=-3.57D-01 OVMax= 7.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.21D-04 CP: 9.93D-01 9.91D-01 E= -2771.75909396772 Delta-E= 0.015896726014 Rises=F Damp=F DIIS: error= 3.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.77499069373 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 3.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-02 BMatP= 1.62D-02 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.322D-01 0.625D+00 0.407D+00 Coeff-En: 0.000D+00 0.661D+00 0.339D+00 Coeff: -0.487D-02 0.656D+00 0.349D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=2.39D-04 MaxDP=2.10D-02 DE= 1.59D-02 OVMax= 4.80D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.41D-05 CP: 9.94D-01 1.03D+00 4.86D-01 E= -2771.78907764874 Delta-E= -0.029983681019 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.78907764874 IErMin= 4 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-04 BMatP= 1.62D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: -0.184D-01 0.233D+00 0.122D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.184D-01 0.232D+00 0.121D+00 0.665D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=3.28D-03 DE=-3.00D-02 OVMax= 4.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 9.94D-01 1.04D+00 4.50D-01 6.61D-01 E= -2771.78932372708 Delta-E= -0.000246078342 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.78932372708 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 5.17D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: -0.857D-02 0.933D-01 0.418D-01 0.434D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.293D+00 0.707D+00 Coeff: -0.855D-02 0.930D-01 0.416D-01 0.433D+00 0.441D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=1.60D-03 DE=-2.46D-04 OVMax= 2.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 9.94D-01 1.04D+00 4.49D-01 7.52D-01 6.32D-01 E= -2771.78950118070 Delta-E= -0.000177453623 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.78950118070 IErMin= 6 ErrMin= 6.26D-05 ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 2.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.188D-01 0.662D-02 0.139D+00 0.213D+00 0.625D+00 Coeff: -0.205D-02 0.188D-01 0.662D-02 0.139D+00 0.213D+00 0.625D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=5.60D-04 DE=-1.77D-04 OVMax= 8.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 9.94D-01 1.04D+00 4.51D-01 7.63D-01 6.60D-01 CP: 7.89D-01 E= -2771.78950603990 Delta-E= -0.000004859201 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.78950603990 IErMin= 7 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 8.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-03 0.929D-03-0.656D-03 0.380D-01 0.870D-01 0.414D+00 Coeff-Com: 0.461D+00 Coeff: -0.357D-03 0.929D-03-0.656D-03 0.380D-01 0.870D-01 0.414D+00 Coeff: 0.461D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=2.20D-04 DE=-4.86D-06 OVMax= 3.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 9.94D-01 1.04D+00 4.53D-01 7.69D-01 6.65D-01 CP: 7.99D-01 5.62D-01 E= -2771.78950809739 Delta-E= -0.000002057490 Rises=F Damp=F DIIS: error= 7.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.78950809739 IErMin= 8 ErrMin= 7.41D-06 ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.243D-02-0.142D-02 0.135D-02 0.192D-01 0.147D+00 Coeff-Com: 0.265D+00 0.572D+00 Coeff: 0.115D-03-0.243D-02-0.142D-02 0.135D-02 0.192D-01 0.147D+00 Coeff: 0.265D+00 0.572D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=7.84D-05 DE=-2.06D-06 OVMax= 1.23D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 9.94D-01 1.04D+00 4.52D-01 7.68D-01 6.70D-01 CP: 8.18D-01 6.31D-01 7.00D-01 E= -2771.78950827656 Delta-E= -0.000000179169 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.78950827656 IErMin= 9 ErrMin= 2.94D-06 ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-04-0.137D-02-0.655D-03-0.337D-02 0.107D-02 0.348D-01 Coeff-Com: 0.910D-01 0.318D+00 0.561D+00 Coeff: 0.892D-04-0.137D-02-0.655D-03-0.337D-02 0.107D-02 0.348D-01 Coeff: 0.910D-01 0.318D+00 0.561D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=2.48D-05 DE=-1.79D-07 OVMax= 3.01D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 9.94D-01 1.04D+00 4.52D-01 7.68D-01 6.71D-01 CP: 8.22D-01 6.33D-01 7.49D-01 7.83D-01 E= -2771.78950829683 Delta-E= -0.000000020264 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.78950829683 IErMin=10 ErrMin= 8.43D-07 ErrMax= 8.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04-0.410D-03-0.169D-03-0.189D-02-0.175D-02-0.157D-03 Coeff-Com: 0.131D-01 0.946D-01 0.279D+00 0.618D+00 Coeff: 0.343D-04-0.410D-03-0.169D-03-0.189D-02-0.175D-02-0.157D-03 Coeff: 0.131D-01 0.946D-01 0.279D+00 0.618D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=6.26D-06 DE=-2.03D-08 OVMax= 9.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 9.94D-01 1.04D+00 4.52D-01 7.68D-01 6.71D-01 CP: 8.23D-01 6.36D-01 7.66D-01 8.04D-01 8.06D-01 E= -2771.78950829833 Delta-E= -0.000000001502 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.78950829833 IErMin=11 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-05-0.527D-04-0.804D-05-0.675D-03-0.120D-02-0.494D-02 Coeff-Com: -0.469D-02 0.133D-01 0.917D-01 0.370D+00 0.537D+00 Coeff: 0.768D-05-0.527D-04-0.804D-05-0.675D-03-0.120D-02-0.494D-02 Coeff: -0.469D-02 0.133D-01 0.917D-01 0.370D+00 0.537D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.12D-06 DE=-1.50D-09 OVMax= 5.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.86D-08 CP: 9.94D-01 1.04D+00 4.52D-01 7.68D-01 6.71D-01 CP: 8.23D-01 6.37D-01 7.70D-01 8.18D-01 8.67D-01 CP: 7.51D-01 E= -2771.78950829843 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.78950829843 IErMin=12 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-11 BMatP= 4.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-06 0.282D-04 0.200D-04-0.132D-03-0.465D-03-0.301D-02 Coeff-Com: -0.470D-02-0.612D-02 0.165D-01 0.136D+00 0.341D+00 0.521D+00 Coeff: -0.123D-06 0.282D-04 0.200D-04-0.132D-03-0.465D-03-0.301D-02 Coeff: -0.470D-02-0.612D-02 0.165D-01 0.136D+00 0.341D+00 0.521D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.41D-06 DE=-9.64D-11 OVMax= 2.19D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.78D-09 CP: 9.94D-01 1.04D+00 4.52D-01 7.68D-01 6.71D-01 CP: 8.23D-01 6.38D-01 7.71D-01 8.24D-01 8.83D-01 CP: 8.16D-01 6.91D-01 E= -2771.78950829880 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.78950829880 IErMin=13 ErrMin= 6.21D-08 ErrMax= 6.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-05 0.268D-04 0.143D-04 0.274D-04-0.968D-04-0.110D-02 Coeff-Com: -0.213D-02-0.653D-02-0.446D-02 0.227D-01 0.126D+00 0.312D+00 Coeff-Com: 0.553D+00 Coeff: -0.139D-05 0.268D-04 0.143D-04 0.274D-04-0.968D-04-0.110D-02 Coeff: -0.213D-02-0.653D-02-0.446D-02 0.227D-01 0.126D+00 0.312D+00 Coeff: 0.553D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=5.11D-07 DE=-3.73D-10 OVMax= 5.16D-07 SCF Done: E(RB3LYP) = -2771.78950830 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0065 KE= 2.753876432700D+03 PE=-1.875372356815D+04 EE= 7.092023931466D+03 Leave Link 502 at Wed Oct 22 22:13:13 2014, MaxMem= 1048576000 cpu: 1955.3 (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 Wed Oct 22 22:13:14 2014, MaxMem= 1048576000 cpu: 3.6 (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 Wed Oct 22 22:13:14 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 Wed Oct 22 22:14:13 2014, MaxMem= 1048576000 cpu: 471.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.05979347D-01 1.21402992D+00 5.65791128D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014442740 0.000327565 -0.002836795 2 6 0.009970091 0.006507381 -0.006121619 3 6 -0.000135145 -0.004966266 -0.004510688 4 6 -0.002132427 0.003506860 -0.000472730 5 6 -0.002603341 -0.001887139 -0.000497496 6 1 -0.002965683 -0.000868807 0.001113221 7 1 -0.000010547 0.003009676 0.001219987 8 1 0.000970629 0.002606954 -0.000082675 9 1 0.001774812 -0.004552291 0.000247305 10 8 -0.009490462 -0.006285511 0.009040260 11 8 -0.009304266 -0.004935162 0.002729979 12 8 0.002494223 0.000654771 0.001232871 13 1 -0.001355709 -0.001596253 0.002581987 14 8 0.000777071 0.000554883 0.003862122 15 1 0.000841873 -0.002340831 -0.001761400 16 6 -0.021718115 -0.001745125 0.037091067 17 8 0.006864667 0.000079317 -0.007402644 18 8 -0.157140318 0.051983052 0.307883107 19 6 -0.005145496 -0.006032557 0.001105596 20 1 0.001065248 0.000715716 -0.000101503 21 1 0.000561496 0.000669175 0.000048604 22 1 0.001029696 0.001043431 0.000239365 23 6 0.012014968 -0.001650203 0.000062792 24 6 0.005958488 0.002457088 -0.002308935 25 6 0.002331052 0.000602151 -0.001289016 26 6 -0.005196330 -0.002267286 0.006144260 27 6 0.003388680 -0.001055942 -0.002401803 28 1 0.000729910 -0.000932624 -0.001830718 29 1 0.001847024 -0.002348827 0.001113089 30 1 0.000954051 -0.001959911 -0.002629526 31 1 -0.003892969 -0.000140120 -0.001340230 32 1 -0.001060135 0.002123965 0.001952353 33 8 -0.002624874 0.001878305 0.002310869 34 8 -0.002619557 -0.008991724 -0.002978324 35 8 0.004122509 0.002850220 0.003290702 36 1 -0.001459640 0.000080779 0.000304515 37 8 0.000312839 0.000344700 -0.000039318 38 1 -0.000601072 0.002583403 0.000324780 39 6 -0.001665604 0.013404816 0.004639279 40 8 0.003123646 0.003751105 -0.020408562 41 8 -0.000440937 -0.001692527 -0.005745828 42 6 0.000146625 0.000162521 -0.004553045 43 1 -0.000149185 -0.001015312 0.001255073 44 1 -0.001705904 0.002289951 -0.001133236 45 1 -0.000508326 -0.001574823 0.000631400 46 6 -0.000085753 -0.000548577 -0.001067287 47 6 -0.002175975 0.004940522 -0.002950808 48 6 0.001627430 0.000387884 0.003188300 49 6 -0.002742781 -0.004567504 -0.002821448 50 6 -0.000532406 0.002075627 0.001695092 51 1 0.002454840 -0.000326499 -0.000526963 52 1 -0.002953206 0.000027321 0.001469935 53 1 0.001229575 0.002006234 -0.001082440 54 1 -0.000389231 -0.000412887 -0.002962740 55 1 0.001527431 0.000250910 0.002902615 56 8 0.002348258 -0.006471591 0.003097433 57 8 0.002746030 0.002638086 0.002005693 58 1 -0.002054069 -0.000144579 -0.002623845 59 8 0.001161069 -0.003771622 -0.003375310 60 1 -0.002357070 0.000701069 0.002852683 61 8 -0.003057820 -0.002886794 -0.003709568 62 1 -0.000675345 0.003238284 -0.000302838 63 6 -0.000185871 0.007338930 0.002919920 64 8 0.001148948 -0.001852171 -0.002848987 65 8 0.010853855 0.004692833 -0.001957789 66 6 0.000005560 -0.000632535 -0.000019469 67 1 -0.000264943 -0.000002342 0.000303657 68 1 -0.000378381 -0.000148959 0.000157934 69 1 -0.001134939 0.000320020 0.000352735 70 19 0.180973980 -0.052200204 -0.314674998 ------------------------------------------------------------------- Cartesian Forces: Max 0.314674998 RMS 0.035277765 Leave Link 716 at Wed Oct 22 22:14:13 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. Internal Forces: Max 2.057070425 RMS 0.155736419 Search for a local minimum. Step number 3 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15574D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.51D-01 DEPred=-4.41D-02 R=-3.43D+00 Trust test=-3.43D+00 RLast= 9.52D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55159. Iteration 1 RMS(Cart)= 0.18874345 RMS(Int)= 0.00480560 Iteration 2 RMS(Cart)= 0.01019587 RMS(Int)= 0.00018090 Iteration 3 RMS(Cart)= 0.00004184 RMS(Int)= 0.00018049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018049 ITry= 1 IFail=0 DXMaxC= 1.00D+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 2.52694 0.02055 0.00359 0.00000 0.00354 2.53048 R2 2.58074 0.10773 0.00701 0.00000 0.00700 2.58775 R3 2.84079 0.21388 -0.00333 0.00000 -0.00333 2.83746 R4 2.91204 0.00549 0.01445 0.00000 0.01448 2.92652 R5 2.04651 0.00456 0.02189 0.00000 0.02189 2.06840 R6 2.70474 0.21467 -0.00586 0.00000 -0.00581 2.69892 R7 2.69017 0.29351 -0.00239 0.00000 -0.00239 2.68778 R8 2.87242 0.03824 0.02140 0.00000 0.02143 2.89385 R9 2.06552 0.00316 0.01646 0.00000 0.01646 2.08198 R10 2.68348 -0.00334 -0.01230 0.00000 -0.01230 2.67118 R11 2.85054 0.07755 -0.00449 0.00000 -0.00454 2.84600 R12 2.08158 0.00027 0.01547 0.00000 0.01547 2.09705 R13 2.68602 -0.00229 -0.00661 0.00000 -0.00661 2.67942 R14 2.04938 0.00217 0.00933 0.00000 0.00933 2.05871 R15 2.70520 0.38481 -0.00652 0.00000 -0.00652 2.69868 R16 1.84167 -0.00313 -0.01553 0.00000 -0.01553 1.82613 R17 1.83860 -0.00250 -0.01547 0.00000 -0.01547 1.82313 R18 2.51440 -0.00583 0.02316 0.00000 0.02316 2.53756 R19 2.29962 -0.12381 0.00121 0.00000 0.00121 2.30083 R20 2.72711 0.00436 -0.01904 0.00000 -0.01904 2.70808 R21 2.06703 -0.00060 0.00152 0.00000 0.00152 2.06856 R22 2.06438 -0.00047 0.00245 0.00000 0.00245 2.06682 R23 2.05763 0.00000 0.00365 0.00000 0.00365 2.06128 R24 2.87741 0.19587 0.02576 0.00000 0.02567 2.90308 R25 2.06844 0.00207 0.01645 0.00000 0.01645 2.08488 R26 2.70409 0.05319 -0.00928 0.00000 -0.00930 2.69479 R27 2.86736 -0.08030 0.00943 0.00000 0.00939 2.87675 R28 2.90015 -0.10067 0.00993 0.00000 0.00997 2.91013 R29 2.06249 0.00194 0.02202 0.00000 0.02202 2.08451 R30 2.71154 0.00136 -0.00846 0.00000 -0.00829 2.70325 R31 2.66573 -0.03568 -0.01114 0.00000 -0.01119 2.65455 R32 2.93792 -0.06057 0.01237 0.00000 0.01237 2.95029 R33 2.07099 0.00267 0.01474 0.00000 0.01474 2.08573 R34 2.66890 -0.00106 -0.00358 0.00000 -0.00358 2.66532 R35 2.90686 0.03071 0.01860 0.00000 0.01854 2.92540 R36 2.06673 0.00320 0.01855 0.00000 0.01855 2.08528 R37 2.68903 -0.00172 -0.01001 0.00000 -0.01001 2.67903 R38 2.05105 0.00371 0.02246 0.00000 0.02246 2.07351 R39 2.69291 0.07031 -0.00020 0.00000 -0.00035 2.69256 R40 1.85410 -0.00120 -0.01584 0.00000 -0.01584 1.83826 R41 1.83817 -0.00262 -0.01553 0.00000 -0.01553 1.82263 R42 2.56763 -0.05802 0.02917 0.00000 0.02912 2.59675 R43 2.28462 0.00394 0.00088 0.00000 0.00088 2.28550 R44 6.46679 -0.14264 -0.13401 0.00000 -0.13406 6.33273 R45 2.73530 -0.02339 -0.00090 0.00000 -0.00132 2.73398 R46 4.64026 -0.06410 -0.16792 0.00000 -0.16835 4.47191 R47 2.06111 0.00006 0.00451 0.00000 0.00451 2.06562 R48 2.05907 0.00131 0.00423 0.00000 0.00423 2.06330 R49 2.06425 0.00045 0.00239 0.00000 0.00239 2.06664 R50 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-3.04685 D146 1.15426 -0.02433 -0.00049 0.00000 -0.00053 1.15373 D147 0.99332 0.01961 -0.01852 0.00000 -0.01851 0.97481 D148 -1.10971 -0.01717 -0.01985 0.00000 -0.01984 -1.12955 D149 3.09975 -0.02298 -0.01192 0.00000 -0.01187 3.08788 D150 -1.76200 -0.04015 -0.00734 0.00000 -0.00713 -1.76914 D151 1.40839 -0.03932 -0.02550 0.00000 -0.02517 1.38321 D152 0.83050 -0.04713 0.02401 0.00000 0.02374 0.85424 D153 0.33987 -0.02585 -0.00652 0.00000 -0.00638 0.33349 D154 -2.77293 -0.02502 -0.02469 0.00000 -0.02442 -2.79734 D155 2.93238 -0.03283 0.02483 0.00000 0.02449 2.95687 D156 2.40114 -0.01980 -0.01756 0.00000 -0.01742 2.38372 D157 -0.71165 -0.01897 -0.03572 0.00000 -0.03546 -0.74711 D158 -1.28954 -0.02678 0.01380 0.00000 0.01345 -1.27609 D159 2.89545 -0.00450 -0.02219 0.00000 -0.02212 2.87333 D160 0.80660 -0.00082 -0.03693 0.00000 -0.03688 0.76973 D161 -1.23089 -0.00191 -0.00683 0.00000 -0.00678 -1.23766 D162 0.87803 -0.00108 -0.01417 0.00000 -0.01415 0.86388 D163 -1.21081 0.00260 -0.02891 0.00000 -0.02891 -1.23972 D164 3.03489 0.00151 0.00119 0.00000 0.00119 3.03608 D165 -1.26730 -0.00185 0.01622 0.00000 0.01621 -1.25109 D166 2.92705 0.00183 0.00149 0.00000 0.00145 2.92849 D167 0.88956 0.00074 0.03158 0.00000 0.03155 0.92111 D168 -0.90907 -0.01436 0.02154 0.00000 0.02155 -0.88753 D169 -2.99817 -0.00764 0.01682 0.00000 0.01652 -2.98165 D170 1.16850 -0.00725 0.02842 0.00000 0.02875 1.19726 D171 -2.64134 -0.00430 0.00562 0.00000 0.00592 -2.63542 D172 -0.53490 -0.00155 0.03918 0.00000 0.03897 -0.49592 D173 1.49826 0.00241 0.00090 0.00000 0.00081 1.49907 D174 -0.96621 0.00561 0.01208 0.00000 0.01207 -0.95413 D175 1.10163 0.00366 0.02229 0.00000 0.02233 1.12396 D176 -3.09354 0.00617 0.02306 0.00000 0.02299 -3.07055 D177 1.13566 0.00063 0.01664 0.00000 0.01666 1.15231 D178 -3.07969 -0.00132 0.02685 0.00000 0.02691 -3.05278 D179 -0.99168 0.00119 0.02762 0.00000 0.02757 -0.96410 D180 -3.12597 0.00038 -0.00268 0.00000 -0.00268 -3.12866 D181 -1.05813 -0.00157 0.00752 0.00000 0.00757 -1.05056 D182 1.02988 0.00094 0.00829 0.00000 0.00823 1.03811 D183 -0.91695 0.00192 -0.03261 0.00000 -0.03261 -0.94955 D184 1.24111 0.00118 -0.02397 0.00000 -0.02401 1.21709 D185 -2.99389 0.00171 -0.01782 0.00000 -0.01778 -3.01167 D186 -1.04286 -0.00593 0.00793 0.00000 0.00793 -1.03493 D187 0.99884 0.01274 0.00005 0.00000 0.00005 0.99889 D188 3.07947 -0.00203 -0.00223 0.00000 -0.00222 3.07725 D189 -3.12359 -0.00604 -0.00397 0.00000 -0.00396 -3.12755 D190 -1.08188 0.01263 -0.01185 0.00000 -0.01184 -1.09373 D191 0.99874 -0.00213 -0.01413 0.00000 -0.01411 0.98463 D192 1.07743 -0.00538 0.02176 0.00000 0.02173 1.09916 D193 3.11913 0.01328 0.01388 0.00000 0.01384 3.13298 D194 -1.08342 -0.00148 0.01160 0.00000 0.01158 -1.07185 D195 -0.67606 -0.00290 -0.00490 0.00000 -0.00491 -0.68097 D196 -2.81103 0.00081 -0.00010 0.00000 -0.00026 -2.81129 D197 1.40750 0.00156 0.01116 0.00000 0.01133 1.41883 D198 -0.05750 -0.00589 0.00160 0.00000 0.00151 -0.05599 D199 3.05623 -0.00676 0.01898 0.00000 0.01948 3.07572 D200 -2.73846 0.01389 -0.03190 0.00000 -0.03232 -2.77078 D201 -1.73663 -0.04083 0.00545 0.00000 0.00525 -1.73138 D202 -2.04636 -0.04931 -0.00934 0.00000 -0.00920 -2.05556 D203 -2.46321 -0.03631 -0.00719 0.00000 -0.00744 -2.47065 D204 0.91012 -0.03556 0.04603 0.00000 0.04618 0.95630 D205 0.60039 -0.04404 0.03124 0.00000 0.03172 0.63211 D206 0.18354 -0.03104 0.03339 0.00000 0.03348 0.21702 D207 -1.10783 -0.00022 -0.00271 0.00000 -0.00270 -1.11053 D208 1.05074 0.00029 -0.00107 0.00000 -0.00107 1.04967 D209 3.11512 0.00001 -0.00218 0.00000 -0.00219 3.11294 Item Value Threshold Converged? Maximum Force 2.057070 0.000450 NO RMS Force 0.155736 0.000300 NO Maximum Displacement 1.004604 0.001800 NO RMS Displacement 0.190239 0.001200 NO Predicted change in Energy=-1.798405D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:14:13 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.358119 0.093045 1.649427 2 6 0 -3.133859 -1.528611 -0.080877 3 6 0 -4.415764 -0.929751 -0.710471 4 6 0 -4.515324 0.583782 -0.499843 5 6 0 -4.071918 0.938371 0.895081 6 1 0 -5.273442 -1.412722 -0.215550 7 1 0 -3.848705 1.087986 -1.229813 8 1 0 -4.357804 1.909424 1.297780 9 1 0 -3.161189 -2.622677 -0.098744 10 8 0 -2.946952 -1.161773 1.286704 11 8 0 -1.925630 -1.012075 -0.625252 12 8 0 -4.493875 -1.319264 -2.067026 13 1 0 -4.244529 -0.574174 -2.629606 14 8 0 -5.861285 0.945887 -0.759975 15 1 0 -5.958131 1.895910 -0.622727 16 6 0 -2.813300 0.483711 2.992974 17 8 0 -3.324053 -0.031041 4.123160 18 8 0 -1.896611 1.279992 3.082606 19 6 0 -4.394359 -0.982128 4.063843 20 1 0 -5.248088 -0.587749 3.503634 21 1 0 -4.057872 -1.923215 3.619606 22 1 0 -4.679071 -1.144272 5.104253 23 6 0 -0.461458 -0.334815 -2.275270 24 6 0 0.901092 -1.141470 -0.427951 25 6 0 0.910871 -2.538854 -1.075051 26 6 0 -0.488718 -2.779195 -1.723755 27 6 0 -1.358283 -1.503731 -1.840077 28 1 0 -0.060810 -0.525133 -3.285455 29 1 0 1.070584 -3.277507 -0.270635 30 1 0 -0.311859 -3.114477 -2.760087 31 1 0 -2.146548 -1.676975 -2.583444 32 1 0 0.128310 -1.167801 0.358741 33 8 0 0.657444 -0.134375 -1.414215 34 8 0 2.017007 -0.700773 0.302650 35 8 0 1.860328 -2.690725 -2.106928 36 1 0 2.739703 -2.730291 -1.692910 37 8 0 -1.251988 -3.739463 -1.013038 38 1 0 -0.864445 -4.607901 -1.173908 39 6 0 -1.309098 0.926968 -2.357962 40 8 0 -1.007941 1.912344 -1.448785 41 8 0 -2.211412 1.081240 -3.148383 42 6 0 -1.366444 3.256243 -1.846947 43 1 0 -0.723918 3.919049 -1.261561 44 1 0 -1.162116 3.400611 -2.909749 45 1 0 -2.422414 3.457006 -1.645390 46 6 0 3.593973 1.107506 0.238914 47 6 0 4.838684 0.161796 2.070856 48 6 0 4.626885 -1.262204 1.526307 49 6 0 4.390929 -1.233848 0.011773 50 6 0 3.221940 -0.288900 -0.336623 51 1 0 4.496113 1.468899 -0.280930 52 1 0 3.758099 -1.718346 2.019613 53 1 0 5.299091 -0.860290 -0.496859 54 1 0 3.100245 -0.222035 -1.427585 55 1 0 4.737179 0.187227 3.164228 56 8 0 3.840982 1.077253 1.638281 57 8 0 6.105635 0.586381 1.627502 58 1 0 6.470196 1.211898 2.263939 59 8 0 5.704583 -2.109550 1.860747 60 1 0 6.518278 -1.688266 1.548765 61 8 0 4.103230 -2.531384 -0.479526 62 1 0 4.671263 -3.158160 -0.009715 63 6 0 2.446900 2.098255 0.070368 64 8 0 2.446422 3.026520 -0.913296 65 8 0 1.474678 2.130002 0.802032 66 6 0 3.552852 3.177419 -1.811510 67 1 0 4.459158 3.487196 -1.281460 68 1 0 3.742017 2.260882 -2.379693 69 1 0 3.247580 3.970019 -2.496462 70 19 0 -0.787151 1.590078 0.885181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335541 0.0615043 0.0601649 Leave Link 202 at Wed Oct 22 22:14:13 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6056.3475006382 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:14:13 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 631 631 631 633 639 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:14:15 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:14:15 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.005451 -0.028243 -0.010643 Rot= 0.999999 0.000225 0.001206 0.000619 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.005895 0.037372 0.014333 Rot= 0.999999 -0.000237 -0.001376 -0.000690 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.48D-01 Max alpha theta= 10.322 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 22:14:17 2014, MaxMem= 1048576000 cpu: 15.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 900000000 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= -2771.95492741917 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95492741917 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.440 Goal= None Shift= 0.000 GapD= 121.440 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.15D-04 MaxDP=2.09D-02 OVMax= 2.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.15D-04 CP: 1.00D+00 E= -2771.95737266125 Delta-E= -0.002445242080 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.95737266125 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.392D+00 0.608D+00 Coeff-En: 0.143D+00 0.857D+00 Coeff: 0.389D+00 0.611D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=2.11D-02 DE=-2.45D-03 OVMax= 2.94D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-04 CP: 1.00D+00 7.39D-01 E= -2771.95753297486 Delta-E= -0.000160313610 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.95753297486 IErMin= 3 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-03 BMatP= 3.27D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.769D-02 0.489D+00 0.503D+00 Coeff-En: 0.000D+00 0.488D+00 0.512D+00 Coeff: 0.759D-02 0.489D+00 0.504D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=1.06D-02 DE=-1.60D-04 OVMax= 1.81D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 8.83D-01 5.03D-01 E= -2771.95978888268 Delta-E= -0.002255907813 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.95978888268 IErMin= 4 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-05 BMatP= 3.04D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.513D-02 0.280D+00 0.304D+00 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.512D-02 0.280D+00 0.303D+00 0.422D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.81D-03 DE=-2.26D-03 OVMax= 2.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.41D-06 CP: 1.00D+00 8.86D-01 5.22D-01 4.99D-01 E= -2771.95984041917 Delta-E= -0.000051536490 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.95984041917 IErMin= 5 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 7.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.871D-01 0.967D-01 0.211D+00 0.608D+00 Coeff: -0.326D-02 0.871D-01 0.967D-01 0.211D+00 0.608D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=2.31D-04 DE=-5.15D-05 OVMax= 3.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 8.87D-01 5.20D-01 5.39D-01 6.67D-01 E= -2771.95984258846 Delta-E= -0.000002169290 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.95984258846 IErMin= 6 ErrMin= 9.96D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.273D-01 0.305D-01 0.806D-01 0.319D+00 0.544D+00 Coeff: -0.131D-02 0.273D-01 0.305D-01 0.806D-01 0.319D+00 0.544D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=9.21D-05 DE=-2.17D-06 OVMax= 1.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.99D-07 CP: 1.00D+00 8.88D-01 5.20D-01 5.38D-01 7.33D-01 CP: 7.66D-01 E= -2771.95984278217 Delta-E= -0.000000193710 Rises=F Damp=F DIIS: error= 3.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.95984278217 IErMin= 7 ErrMin= 3.69D-06 ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03 0.178D-02 0.197D-02 0.126D-01 0.945D-01 0.338D+00 Coeff-Com: 0.551D+00 Coeff: -0.245D-03 0.178D-02 0.197D-02 0.126D-01 0.945D-01 0.338D+00 Coeff: 0.551D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=3.19D-05 DE=-1.94D-07 OVMax= 6.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 8.88D-01 5.20D-01 5.43D-01 7.45D-01 CP: 8.19D-01 6.63D-01 E= -2771.95984282034 Delta-E= -0.000000038177 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.95984282034 IErMin= 8 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 5.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-04-0.258D-02-0.293D-02-0.305D-02 0.138D-01 0.128D+00 Coeff-Com: 0.328D+00 0.539D+00 Coeff: 0.376D-04-0.258D-02-0.293D-02-0.305D-02 0.138D-01 0.128D+00 Coeff: 0.328D+00 0.539D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.27D-05 DE=-3.82D-08 OVMax= 1.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.06D-08 CP: 1.00D+00 8.88D-01 5.20D-01 5.43D-01 7.46D-01 CP: 8.42D-01 7.20D-01 6.58D-01 E= -2771.95984282667 Delta-E= -0.000000006323 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.95984282667 IErMin= 9 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 7.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-04-0.161D-02-0.185D-02-0.278D-02-0.105D-02 0.410D-01 Coeff-Com: 0.133D+00 0.294D+00 0.539D+00 Coeff: 0.417D-04-0.161D-02-0.185D-02-0.278D-02-0.105D-02 0.410D-01 Coeff: 0.133D+00 0.294D+00 0.539D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=3.16D-06 DE=-6.32D-09 OVMax= 4.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 8.88D-01 5.20D-01 5.43D-01 7.47D-01 CP: 8.45D-01 7.29D-01 6.96D-01 7.66D-01 E= -2771.95984282701 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.95984282701 IErMin=10 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.449D-03-0.552D-03-0.988D-03-0.312D-02 0.340D-03 Coeff-Com: 0.174D-01 0.694D-01 0.298D+00 0.620D+00 Coeff: 0.163D-04-0.449D-03-0.552D-03-0.988D-03-0.312D-02 0.340D-03 Coeff: 0.174D-01 0.694D-01 0.298D+00 0.620D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.49D-06 DE=-3.38D-10 OVMax= 2.85D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 8.88D-01 5.20D-01 5.43D-01 7.47D-01 CP: 8.47D-01 7.34D-01 7.20D-01 8.45D-01 7.79D-01 E= -2771.95984282693 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.95984282701 IErMin=11 ErrMin= 9.10D-08 ErrMax= 9.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 8.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-05-0.141D-04-0.425D-04-0.138D-03-0.172D-02-0.618D-02 Coeff-Com: -0.989D-02-0.317D-02 0.102D+00 0.396D+00 0.523D+00 Coeff: 0.317D-05-0.141D-04-0.425D-04-0.138D-03-0.172D-02-0.618D-02 Coeff: -0.989D-02-0.317D-02 0.102D+00 0.396D+00 0.523D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.70D-09 MaxDP=8.65D-07 DE= 7.64D-11 OVMax= 1.81D-06 SCF Done: E(RB3LYP) = -2771.95984283 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0070 KE= 2.752581765665D+03 PE=-1.859308267108D+04 EE= 7.012193561952D+03 Leave Link 502 at Wed Oct 22 22:17:33 2014, MaxMem= 1048576000 cpu: 1560.8 (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 Wed Oct 22 22:17:33 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:17:33 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 Wed Oct 22 22:18:30 2014, MaxMem= 1048576000 cpu: 454.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.03193079D+00 1.34576239D+00-1.36010925D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004974886 -0.002412282 -0.001157844 2 6 0.006206511 0.002262574 0.003214914 3 6 0.000807692 -0.005171052 0.000954675 4 6 -0.000618000 0.000324965 -0.002827227 5 6 -0.000288093 0.000017983 0.000668065 6 1 0.002537075 0.004334575 0.002229503 7 1 -0.001870979 -0.002180137 0.002237656 8 1 0.001895995 -0.001088131 0.000088508 9 1 0.002285011 0.003512546 -0.002732865 10 8 -0.014186057 -0.002055558 0.010542939 11 8 -0.003422427 -0.001992759 -0.005207884 12 8 0.001436690 -0.003383518 -0.000151486 13 1 0.000883959 0.004227453 -0.002702694 14 8 -0.000591043 -0.005899561 0.000883256 15 1 -0.000904860 0.005484174 -0.000630345 16 6 -0.002752414 -0.003098509 0.023950434 17 8 0.006472701 0.004482414 -0.014807048 18 8 -0.003033453 0.001865588 0.004182283 19 6 -0.006616523 -0.006235999 0.002200347 20 1 0.000714304 0.000553490 0.000339200 21 1 0.000529794 0.000936069 0.000304569 22 1 -0.000648169 -0.000387261 -0.001157892 23 6 0.009484405 -0.001861382 -0.005898113 24 6 0.003468116 0.001536254 0.007268380 25 6 0.002821803 0.000379136 -0.001990309 26 6 -0.003760916 -0.001327038 0.003768158 27 6 0.002921759 -0.000672455 -0.009311850 28 1 -0.004929089 0.000388395 0.001505316 29 1 -0.002249150 0.001833139 -0.001481915 30 1 0.002438285 0.001943192 0.003250068 31 1 0.002741758 0.001096962 0.002643125 32 1 -0.000283357 0.001497688 -0.006797745 33 8 -0.009313391 0.000874355 0.005707728 34 8 0.004662926 -0.009999481 -0.000984977 35 8 -0.003242705 0.004528723 -0.002375285 36 1 0.005398493 -0.001671798 0.002566492 37 8 -0.004920146 0.005145347 0.001684181 38 1 0.001670121 -0.005132591 -0.000171246 39 6 -0.010123419 0.018141535 0.002765947 40 8 0.008309453 -0.006870009 -0.030673621 41 8 0.002773661 -0.007469622 -0.005579150 42 6 -0.001929867 0.003623699 -0.000359319 43 1 -0.001044893 -0.001267773 0.000492254 44 1 -0.001516843 -0.000552995 0.000336170 45 1 0.000292943 -0.000243407 -0.000726249 46 6 0.006513747 0.003585610 -0.002717395 47 6 -0.003243624 0.006641642 -0.000954777 48 6 -0.003915859 0.000565532 0.003437218 49 6 -0.001389869 0.001962170 -0.002312288 50 6 0.002209113 0.002205011 -0.001379707 51 1 -0.003078212 -0.002253314 0.001219718 52 1 -0.000187856 0.004839405 -0.003438157 53 1 -0.002404061 0.002021703 0.002858628 54 1 -0.001120589 -0.001085301 0.003422368 55 1 0.004092146 -0.001855254 -0.002793259 56 8 -0.007857109 -0.006610565 0.000941353 57 8 0.003758828 -0.008573247 -0.001362085 58 1 0.001661206 0.004874679 0.002398070 59 8 -0.001196687 -0.007191239 -0.001184256 60 1 0.004356164 0.004723353 0.000143248 61 8 -0.005433523 0.000229323 -0.002652214 62 1 0.003969327 -0.003099161 0.003177379 63 6 -0.014965522 0.018471262 -0.001295428 64 8 0.007119363 -0.010504005 0.002552533 65 8 0.025958823 -0.002126189 0.002327864 66 6 0.002671289 0.001787118 -0.004563977 67 1 -0.000558373 0.000191542 0.000024071 68 1 -0.000378260 0.000489546 -0.000147492 69 1 0.001371344 -0.000568050 -0.000299907 70 19 -0.005484582 -0.006738506 0.016539392 ------------------------------------------------------------------- Cartesian Forces: Max 0.030673621 RMS 0.005607771 Leave Link 716 at Wed Oct 22 22:18:30 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 0.122688210 RMS 0.009874316 Search for a local minimum. Step number 4 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98743D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00426 0.00488 0.00495 0.00587 Eigenvalues --- 0.00643 0.00665 0.00692 0.00778 0.00997 Eigenvalues --- 0.01026 0.01104 0.01221 0.01233 0.01412 Eigenvalues --- 0.01442 0.01491 0.01523 0.01536 0.01540 Eigenvalues --- 0.01543 0.01554 0.01594 0.01629 0.01661 Eigenvalues --- 0.01677 0.01719 0.01738 0.01844 0.02187 Eigenvalues --- 0.02267 0.02317 0.02323 0.02591 0.02764 Eigenvalues --- 0.02966 0.03007 0.03240 0.03379 0.03535 Eigenvalues --- 0.03636 0.03709 0.04158 0.04195 0.04362 Eigenvalues --- 0.04462 0.04558 0.04601 0.04689 0.04731 Eigenvalues --- 0.04882 0.04911 0.04931 0.04990 0.05114 Eigenvalues --- 0.05220 0.05307 0.05448 0.05735 0.05962 Eigenvalues --- 0.06135 0.06268 0.06380 0.06558 0.06633 Eigenvalues --- 0.06740 0.06974 0.07055 0.07139 0.07200 Eigenvalues --- 0.07259 0.07306 0.07531 0.07976 0.08394 Eigenvalues --- 0.08519 0.09191 0.09425 0.10038 0.10133 Eigenvalues --- 0.10234 0.10435 0.10638 0.10820 0.10827 Eigenvalues --- 0.11073 0.11736 0.11884 0.12382 0.14053 Eigenvalues --- 0.14173 0.14475 0.15070 0.15497 0.15644 Eigenvalues --- 0.15724 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 0.16209 0.16302 Eigenvalues --- 0.16900 0.17369 0.17721 0.17851 0.18652 Eigenvalues --- 0.18886 0.19117 0.19559 0.19827 0.19983 Eigenvalues --- 0.20164 0.20344 0.20734 0.21886 0.22360 Eigenvalues --- 0.22660 0.23682 0.24360 0.24577 0.24883 Eigenvalues --- 0.24975 0.25000 0.25000 0.25133 0.25702 Eigenvalues --- 0.26075 0.26283 0.26525 0.26619 0.26846 Eigenvalues --- 0.26877 0.26951 0.28144 0.29259 0.30594 Eigenvalues --- 0.31219 0.31315 0.31428 0.31492 0.31588 Eigenvalues --- 0.31645 0.31718 0.31760 0.31803 0.31839 Eigenvalues --- 0.31952 0.32036 0.32112 0.32128 0.33852 Eigenvalues --- 0.33999 0.34054 0.34101 0.34134 0.34150 Eigenvalues --- 0.34202 0.34231 0.34401 0.34411 0.34450 Eigenvalues --- 0.37043 0.39382 0.39467 0.40070 0.41159 Eigenvalues --- 0.41761 0.42384 0.42807 0.43279 0.43751 Eigenvalues --- 0.43767 0.43891 0.43990 0.44372 0.44725 Eigenvalues --- 0.45155 0.45376 0.45795 0.45982 0.47531 Eigenvalues --- 0.53865 0.54426 0.54599 0.56348 0.57349 Eigenvalues --- 0.57619 0.57744 0.58000 0.58133 0.58235 Eigenvalues --- 0.74173 0.97731 0.99705 1.36510 RFO step: Lambda=-7.91088895D-02 EMin= 3.00150039D-03 Quartic linear search produced a step of -0.08142. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.14157814 RMS(Int)= 0.00210795 Iteration 2 RMS(Cart)= 0.00662771 RMS(Int)= 0.00006965 Iteration 3 RMS(Cart)= 0.00001929 RMS(Int)= 0.00006948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006948 ITry= 1 IFail=0 DXMaxC= 7.22D-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 2.53048 -0.00006 0.00024 -0.00279 -0.00258 2.52790 R2 2.58775 -0.00171 0.00046 -0.00523 -0.00478 2.58297 R3 2.83746 0.01101 -0.00022 0.00879 0.00857 2.84604 R4 2.92652 -0.00205 0.00095 -0.01252 -0.01154 2.91497 R5 2.06840 -0.00352 0.00145 -0.01818 -0.01673 2.05168 R6 2.69892 0.01273 -0.00039 0.00820 0.00783 2.70675 R7 2.68778 0.02205 -0.00016 0.00825 0.00809 2.69588 R8 2.89385 -0.00053 0.00141 -0.01596 -0.01452 2.87933 R9 2.08198 -0.00287 0.00109 -0.01360 -0.01251 2.06946 R10 2.67118 0.00238 -0.00081 0.01055 0.00973 2.68091 R11 2.84600 0.00563 -0.00029 0.00531 0.00500 2.85101 R12 2.09705 -0.00359 0.00102 -0.01343 -0.01240 2.08465 R13 2.67942 0.00127 -0.00044 0.00546 0.00502 2.68444 R14 2.05871 -0.00144 0.00062 -0.00769 -0.00708 2.05164 R15 2.69868 0.02175 -0.00043 0.01325 0.01282 2.71149 R16 1.82613 0.00506 -0.00103 0.01362 0.01259 1.83873 R17 1.82313 0.00540 -0.00102 0.01362 0.01260 1.83573 R18 2.53756 -0.01096 0.00153 -0.02386 -0.02233 2.51523 R19 2.30083 -0.00076 0.00008 -0.00175 -0.00167 2.29916 R20 2.70808 0.00783 -0.00126 0.01716 0.01590 2.72397 R21 2.06856 -0.00053 0.00010 -0.00150 -0.00140 2.06715 R22 2.06682 -0.00077 0.00016 -0.00234 -0.00218 2.06465 R23 2.06128 -0.00088 0.00024 -0.00327 -0.00303 2.05825 R24 2.90308 0.01654 0.00171 -0.01057 -0.00892 2.89417 R25 2.08488 -0.00324 0.00109 -0.01386 -0.01277 2.07212 R26 2.69479 0.00403 -0.00061 0.00594 0.00538 2.70017 R27 2.87675 -0.00005 0.00063 -0.00716 -0.00651 2.87024 R28 2.91013 -0.00896 0.00065 -0.00904 -0.00833 2.90179 R29 2.08451 -0.00469 0.00146 -0.01869 -0.01723 2.06727 R30 2.70325 0.00068 -0.00057 0.00442 0.00387 2.70712 R31 2.65455 -0.00289 -0.00073 0.00682 0.00618 2.66073 R32 2.95029 -0.00379 0.00082 -0.00882 -0.00796 2.94233 R33 2.08573 -0.00263 0.00098 -0.01217 -0.01120 2.07453 R34 2.66532 0.00100 -0.00024 0.00290 0.00266 2.66799 R35 2.92540 -0.00149 0.00124 -0.01467 -0.01346 2.91194 R36 2.08528 -0.00325 0.00123 -0.01539 -0.01416 2.07112 R37 2.67903 0.00250 -0.00066 0.00859 0.00793 2.68696 R38 2.07351 -0.00393 0.00149 -0.01882 -0.01733 2.05618 R39 2.69256 0.00312 0.00000 0.00149 0.00158 2.69414 R40 1.83826 0.00604 -0.00105 0.01424 0.01319 1.85146 R41 1.82263 0.00532 -0.00103 0.01370 0.01267 1.83530 R42 2.59675 -0.01409 0.00193 -0.03088 -0.02898 2.56777 R43 2.28550 0.00062 0.00006 -0.00059 -0.00053 2.28497 R44 6.33273 0.00706 -0.00887 0.07502 0.06616 6.39889 R45 2.73398 0.00065 -0.00003 -0.00023 -0.00016 2.73382 R46 4.47191 0.01203 -0.01108 0.09856 0.08750 4.55941 R47 2.06562 -0.00112 0.00030 -0.00395 -0.00365 2.06197 R48 2.06330 -0.00068 0.00028 -0.00338 -0.00310 2.06020 R49 2.06664 -0.00046 0.00016 -0.00196 -0.00180 2.06484 R50 6.14559 0.00315 -0.00504 0.03566 0.03054 6.17613 R51 2.93948 -0.00302 -0.00009 0.00015 0.00013 2.93961 R52 2.08273 -0.00383 0.00128 -0.01631 -0.01503 2.06770 R53 2.68591 0.00037 0.00016 -0.00120 -0.00105 2.68486 R54 2.88192 -0.00105 -0.00001 0.00176 0.00170 2.88362 R55 2.90868 -0.00204 0.00136 -0.01547 -0.01413 2.89456 R56 2.07562 -0.00320 0.00117 -0.01480 -0.01363 2.06198 R57 2.68620 0.00157 -0.00041 0.00485 0.00441 2.69061 R58 2.66042 0.00344 -0.00052 0.00686 0.00634 2.66677 R59 2.89708 -0.00356 0.00139 -0.01742 -0.01603 2.88105 R60 2.07544 -0.00341 0.00121 -0.01524 -0.01403 2.06141 R61 2.66664 0.00364 -0.00070 0.00963 0.00892 2.67557 R62 2.91584 -0.00564 0.00086 -0.01308 -0.01220 2.90365 R63 2.08984 -0.00260 0.00097 -0.01217 -0.01120 2.07864 R64 2.67765 0.00274 -0.00035 0.00508 0.00473 2.68237 R65 2.07825 -0.00334 0.00118 -0.01486 -0.01367 2.06458 R66 1.82163 0.00538 -0.00105 0.01401 0.01296 1.83459 R67 1.82915 0.00568 -0.00107 0.01430 0.01323 1.84237 R68 1.82848 0.00588 -0.00113 0.01514 0.01401 1.84249 R69 2.55586 -0.00412 0.00102 -0.01532 -0.01430 2.54156 R70 2.30016 -0.00802 0.00065 -0.01127 -0.01041 2.28975 R71 6.37520 0.00261 -0.00587 0.05217 0.04603 6.42123 R72 2.70815 0.00572 -0.00124 0.01602 0.01478 2.72293 R73 4.39714 0.01587 -0.01065 0.10143 0.09093 4.48807 R74 2.06863 -0.00040 0.00011 -0.00155 -0.00143 2.06719 R75 2.06893 -0.00040 0.00012 -0.00162 -0.00150 2.06743 R76 2.06194 -0.00060 0.00021 -0.00279 -0.00258 2.05936 A1 2.20099 -0.00625 -0.00006 -0.00231 -0.00237 2.19862 A2 2.13322 0.00726 0.00010 0.00380 0.00394 2.13716 A3 1.94602 -0.00038 0.00014 -0.00152 -0.00135 1.94467 A4 1.93823 0.00939 0.00042 -0.00335 -0.00318 1.93506 A5 1.98045 -0.01826 0.00038 -0.01206 -0.01170 1.96875 A6 1.99011 -0.01809 0.00023 -0.00844 -0.00843 1.98167 A7 1.85005 -0.00651 -0.00120 0.00080 -0.00034 1.84970 A8 1.95840 -0.01520 0.00058 -0.02332 -0.02296 1.93544 A9 1.73356 0.05180 -0.00061 0.05111 0.05058 1.78414 A10 1.96070 0.00809 -0.00076 0.01146 0.01074 1.97144 A11 1.86737 0.00488 0.00055 -0.00251 -0.00194 1.86544 A12 1.90640 -0.01166 -0.00016 -0.00172 -0.00187 1.90453 A13 1.89745 -0.01181 0.00110 -0.01670 -0.01557 1.88187 A14 1.98314 0.00633 0.00120 -0.00882 -0.00765 1.97549 A15 1.84138 0.00390 -0.00201 0.01883 0.01679 1.85817 A16 1.91873 -0.00526 -0.00006 -0.00475 -0.00478 1.91395 A17 1.89604 0.00168 0.00170 -0.01009 -0.00840 1.88764 A18 1.86387 0.00111 -0.00043 0.00103 0.00061 1.86448 A19 1.90227 0.00894 0.00011 0.00692 0.00700 1.90926 A20 1.97065 -0.00571 -0.00087 0.00321 0.00233 1.97298 A21 1.91083 -0.00076 -0.00037 0.00291 0.00253 1.91336 A22 2.12949 0.00090 -0.00014 0.00006 -0.00011 2.12938 A23 2.08787 -0.00164 0.00071 -0.00759 -0.00687 2.08099 A24 2.06573 0.00065 -0.00059 0.00748 0.00690 2.07263 A25 2.03723 0.01304 0.00067 0.00264 0.00337 2.04060 A26 2.13890 -0.12269 -0.00313 -0.03194 -0.03507 2.10383 A27 1.90920 -0.00058 0.00025 -0.00379 -0.00354 1.90566 A28 1.89724 0.00124 -0.00047 0.00504 0.00457 1.90181 A29 2.11222 -0.01386 0.00131 -0.02024 -0.01892 2.09330 A30 2.10507 0.01162 0.00228 -0.01695 -0.01466 2.09041 A31 2.06589 0.00223 -0.00361 0.03719 0.03358 2.09948 A32 2.09862 0.00194 -0.00017 0.00223 0.00206 2.10068 A33 1.94397 -0.00129 0.00058 -0.00705 -0.00647 1.93750 A34 1.93702 -0.00123 0.00046 -0.00587 -0.00542 1.93161 A35 1.82773 0.00203 -0.00099 0.01037 0.00939 1.83713 A36 1.91993 0.00078 -0.00023 0.00352 0.00328 1.92320 A37 1.91572 -0.00027 0.00015 -0.00126 -0.00110 1.91462 A38 1.91752 0.00002 -0.00001 0.00054 0.00054 1.91805 A39 1.91784 -0.01369 -0.00083 -0.00786 -0.00866 1.90918 A40 1.97572 0.00336 0.00132 -0.00650 -0.00519 1.97053 A41 1.89759 0.01861 0.00188 0.00322 0.00506 1.90264 A42 1.86730 0.00583 -0.00234 0.01590 0.01352 1.88082 A43 1.87072 -0.00713 -0.00004 -0.00943 -0.00948 1.86124 A44 1.93177 -0.00821 -0.00021 0.00432 0.00426 1.93603 A45 1.85716 0.00848 0.00107 -0.00352 -0.00245 1.85471 A46 1.92858 -0.00770 0.00034 -0.00621 -0.00593 1.92265 A47 2.09229 -0.01421 0.00070 -0.01564 -0.01499 2.07730 A48 1.97055 -0.00332 0.00182 -0.01755 -0.01586 1.95468 A49 1.76511 0.00600 -0.00201 0.02624 0.02429 1.78941 A50 1.84733 0.01141 -0.00188 0.01686 0.01506 1.86239 A51 1.88451 0.00608 -0.00011 0.00588 0.00582 1.89034 A52 1.87752 0.00478 0.00064 -0.00262 -0.00195 1.87557 A53 1.99260 -0.01015 -0.00061 -0.00086 -0.00150 1.99109 A54 1.90660 -0.00157 0.00160 -0.01058 -0.00902 1.89758 A55 1.85762 -0.00062 -0.00014 -0.00262 -0.00274 1.85489 A56 1.94307 0.00173 -0.00127 0.01014 0.00887 1.95195 A57 1.99100 0.00710 -0.00026 0.00570 0.00544 1.99644 A58 1.86849 -0.01075 0.00158 -0.01974 -0.01813 1.85036 A59 1.95910 0.00809 -0.00102 0.01334 0.01233 1.97143 A60 1.84398 0.00465 0.00035 -0.00014 0.00024 1.84422 A61 1.86850 -0.01155 0.00038 -0.00894 -0.00862 1.85988 A62 1.92976 0.00256 -0.00103 0.00968 0.00869 1.93844 A63 1.78334 0.05465 0.00281 0.02542 0.02832 1.81166 A64 2.02962 -0.02529 -0.00037 -0.01260 -0.01318 2.01643 A65 1.92332 -0.01294 -0.00087 -0.00628 -0.00722 1.91610 A66 1.89682 -0.01587 -0.00107 0.00289 0.00186 1.89868 A67 1.92581 -0.00913 -0.00040 -0.00632 -0.00671 1.91910 A68 1.90112 0.01006 -0.00002 -0.00176 -0.00182 1.89930 A69 2.03867 0.00206 -0.00130 0.01147 0.01017 2.04884 A70 2.12837 -0.01210 -0.00025 -0.00983 -0.00986 2.11851 A71 1.87711 0.00022 -0.00033 0.00310 0.00277 1.87988 A72 1.88593 0.00161 -0.00081 0.00912 0.00830 1.89423 A73 2.02238 -0.00227 0.00217 -0.02464 -0.02242 1.99996 A74 2.16114 -0.00629 0.00080 -0.00829 -0.00736 2.15377 A75 1.59552 -0.00255 0.00196 -0.02092 -0.01891 1.57660 A76 2.09954 0.00864 -0.00298 0.03316 0.02991 2.12945 A77 2.37957 0.01108 -0.00172 0.02812 0.02632 2.40590 A78 2.01496 0.00080 -0.00121 0.01342 0.01204 2.02700 A79 1.84441 0.00190 -0.00036 0.00553 0.00518 1.84959 A80 1.92233 -0.00178 0.00181 -0.01603 -0.01419 1.90814 A81 1.93807 -0.00092 -0.00125 0.00895 0.00764 1.94570 A82 1.90828 0.00180 -0.00035 0.00445 0.00414 1.91242 A83 1.93645 0.00011 -0.00016 0.00023 0.00004 1.93649 A84 1.32435 -0.00263 0.00047 -0.00727 -0.00682 1.31754 A85 1.91327 -0.00100 0.00030 -0.00307 -0.00277 1.91050 A86 2.59091 0.00121 -0.00129 0.01276 0.01140 2.60230 A87 1.68224 0.00024 0.00092 -0.00775 -0.00674 1.67550 A88 1.89190 0.00216 0.00018 -0.00086 -0.00068 1.89123 A89 1.96789 -0.00244 0.00042 -0.00553 -0.00513 1.96277 A90 1.94166 -0.00336 0.00005 -0.00079 -0.00068 1.94098 A91 1.90616 0.00022 -0.00060 0.00548 0.00489 1.91105 A92 1.92892 -0.00174 -0.00030 0.00047 0.00013 1.92905 A93 1.82694 0.00513 0.00021 0.00146 0.00165 1.82860 A94 1.94001 -0.00008 0.00044 -0.00279 -0.00242 1.93759 A95 1.97314 -0.00261 0.00091 -0.00895 -0.00799 1.96514 A96 1.86652 -0.00267 0.00144 -0.01696 -0.01554 1.85098 A97 1.79585 0.00137 -0.00111 0.01031 0.00919 1.80504 A98 1.97107 -0.00118 0.00101 -0.00931 -0.00849 1.96258 A99 1.91939 0.00536 -0.00284 0.02899 0.02612 1.94551 A100 1.93219 0.00058 -0.00021 0.00447 0.00424 1.93642 A101 1.91153 0.00034 -0.00016 0.00261 0.00247 1.91400 A102 1.94614 -0.00069 0.00053 -0.00639 -0.00587 1.94027 A103 1.90675 -0.00151 0.00097 -0.01054 -0.00956 1.89718 A104 1.94205 -0.00072 0.00060 -0.00586 -0.00524 1.93681 A105 1.82171 0.00204 -0.00181 0.01613 0.01431 1.83602 A106 1.92943 0.00020 -0.00045 0.00395 0.00354 1.93297 A107 1.91158 -0.00104 0.00064 -0.00505 -0.00441 1.90717 A108 1.93569 -0.00051 0.00159 -0.01641 -0.01482 1.92087 A109 1.88750 0.00005 0.00045 -0.00340 -0.00298 1.88452 A110 1.90571 -0.00015 -0.00118 0.01082 0.00963 1.91534 A111 1.89292 0.00148 -0.00110 0.01057 0.00943 1.90235 A112 1.87104 0.00597 -0.00054 0.01120 0.01075 1.88179 A113 1.94158 -0.00659 -0.00034 -0.00223 -0.00263 1.93895 A114 1.94880 0.00079 0.00103 -0.00952 -0.00848 1.94032 A115 1.85983 0.00158 0.00052 -0.00456 -0.00408 1.85575 A116 1.91657 -0.00216 -0.00011 -0.00032 -0.00041 1.91616 A117 1.92309 0.00059 -0.00058 0.00580 0.00522 1.92831 A118 2.02117 0.00035 0.00021 -0.00177 -0.00161 2.01956 A119 1.90511 0.00086 -0.00048 0.00544 0.00496 1.91007 A120 1.87997 -0.00231 0.00100 -0.01267 -0.01167 1.86831 A121 1.88139 -0.00167 0.00017 -0.00344 -0.00327 1.87812 A122 2.12530 -0.00533 0.00207 -0.02253 -0.02045 2.10484 A123 2.15470 -0.00696 0.00209 -0.02671 -0.02466 2.13004 A124 2.20992 -0.00302 0.00084 -0.01228 -0.01144 2.19848 A125 2.00314 0.01229 -0.00416 0.04913 0.04493 2.04807 A126 1.85324 0.00671 -0.00195 0.02683 0.02476 1.87800 A127 2.12685 0.00354 -0.00081 0.01058 0.00977 2.13661 A128 1.94499 -0.00071 0.00038 -0.00456 -0.00417 1.94081 A129 1.95037 -0.00018 0.00010 -0.00131 -0.00122 1.94915 A130 1.82754 0.00210 -0.00095 0.01011 0.00917 1.83671 A131 1.92319 0.00034 -0.00019 0.00267 0.00247 1.92566 A132 1.90713 -0.00066 0.00028 -0.00282 -0.00254 1.90459 A133 1.90781 -0.00086 0.00037 -0.00395 -0.00358 1.90423 A134 0.73862 -0.00239 0.00087 -0.00831 -0.00746 0.73116 A135 1.51614 0.00157 0.00052 -0.00270 -0.00218 1.51396 A136 1.73425 0.00263 -0.00051 0.00588 0.00517 1.73942 A137 1.40069 0.00269 0.00111 -0.00542 -0.00418 1.39651 A138 1.59465 0.00443 0.00002 0.00449 0.00442 1.59906 A139 1.46125 0.00126 0.00015 -0.00039 -0.00030 1.46096 A140 1.59505 0.00327 -0.00076 0.00855 0.00759 1.60263 D1 -0.00377 0.00854 0.00077 0.00560 0.00634 0.00257 D2 3.12278 0.00132 -0.00045 0.00118 0.00073 3.12351 D3 3.04808 0.01806 0.00451 0.00515 0.00966 3.05774 D4 -0.10856 0.01084 0.00329 0.00074 0.00405 -0.10451 D5 0.16296 -0.00658 -0.00356 0.00607 0.00256 0.16553 D6 -2.89705 -0.01562 -0.00696 0.00623 -0.00069 -2.89774 D7 1.90611 -0.00224 -0.00310 0.01023 0.00711 1.91323 D8 -1.23257 -0.00079 -0.00118 0.00455 0.00337 -1.22920 D9 -1.31338 0.00568 0.00014 0.00976 0.00990 -1.30348 D10 1.83112 0.00713 0.00207 0.00408 0.00616 1.83728 D11 2.98029 -0.00661 -0.00171 -0.00056 -0.00223 2.97805 D12 0.89932 0.00006 -0.00297 0.01489 0.01193 0.91126 D13 -1.08583 -0.00132 -0.00083 -0.00492 -0.00573 -1.09156 D14 0.89840 0.00757 -0.00073 0.00906 0.00832 0.90672 D15 -1.18256 0.01424 -0.00198 0.02452 0.02249 -1.16007 D16 3.11547 0.01286 0.00016 0.00470 0.00482 3.12029 D17 -1.06973 -0.03454 -0.00035 -0.04263 -0.04291 -1.11264 D18 3.13249 -0.02788 -0.00160 -0.02718 -0.02874 3.10375 D19 1.14734 -0.02926 0.00054 -0.04700 -0.04641 1.10093 D20 -0.60401 0.00216 0.00306 -0.00799 -0.00491 -0.60892 D21 -2.73567 0.00609 0.00314 0.00301 0.00632 -2.72935 D22 1.51493 0.00396 0.00314 0.00763 0.01074 1.52567 D23 -1.43674 -0.00306 -0.00280 0.00821 0.00536 -1.43138 D24 0.78607 -0.01873 -0.00150 -0.02399 -0.02515 0.76091 D25 2.73452 -0.00512 -0.00297 -0.00521 -0.00847 2.72606 D26 -0.71107 -0.01451 -0.00184 -0.00242 -0.00427 -0.71534 D27 1.36911 -0.00572 -0.00070 -0.00290 -0.00360 1.36551 D28 -2.85466 -0.00513 -0.00049 -0.00416 -0.00466 -2.85932 D29 1.35222 -0.01123 -0.00091 -0.00942 -0.01036 1.34186 D30 -2.85079 -0.00244 0.00022 -0.00990 -0.00969 -2.86048 D31 -0.79137 -0.00185 0.00044 -0.01116 -0.01075 -0.80212 D32 -2.88641 -0.01039 -0.00196 -0.00237 -0.00431 -2.89073 D33 -0.80624 -0.00160 -0.00082 -0.00285 -0.00364 -0.80988 D34 1.25318 -0.00101 -0.00061 -0.00411 -0.00470 1.24848 D35 -1.81103 -0.00161 0.00028 -0.00285 -0.00257 -1.81360 D36 0.39325 0.00458 0.00005 0.00433 0.00441 0.39765 D37 2.47016 -0.00382 0.00073 -0.00878 -0.00809 2.46207 D38 0.29871 -0.00031 0.00212 -0.01051 -0.00844 0.29028 D39 -2.82801 0.00684 0.00330 -0.00603 -0.00274 -2.83075 D40 -1.77764 -0.00465 0.00001 0.00042 0.00042 -1.77722 D41 1.37882 0.00250 0.00119 0.00490 0.00612 1.38493 D42 2.37805 -0.00623 0.00098 -0.01037 -0.00943 2.36862 D43 -0.74868 0.00092 0.00216 -0.00589 -0.00373 -0.75241 D44 3.12778 -0.00308 -0.00140 0.00649 0.00510 3.13288 D45 1.01694 0.00617 -0.00053 0.00975 0.00922 1.02616 D46 -1.10572 -0.00087 0.00017 -0.00335 -0.00318 -1.10889 D47 2.76816 0.00056 -0.00242 0.00313 0.00076 2.76891 D48 -1.45262 0.00516 -0.00201 0.01743 0.01533 -1.43729 D49 0.72128 -0.01205 -0.00305 -0.00024 -0.00325 0.71804 D50 0.01417 0.00059 0.00101 -0.00358 -0.00258 0.01158 D51 -3.13027 -0.00081 -0.00080 0.00189 0.00110 -3.12917 D52 -0.96840 0.00040 -0.00025 0.00235 0.00207 -0.96633 D53 1.17714 -0.00040 0.00020 -0.00233 -0.00210 1.17504 D54 -3.03793 0.00018 -0.00015 0.00135 0.00120 -3.03673 D55 -3.00619 -0.00395 -0.00130 0.01256 0.01132 -2.99487 D56 1.12235 0.00312 -0.00189 0.01187 0.00996 1.13231 D57 -0.96111 0.00603 -0.00098 0.01601 0.01503 -0.94608 D58 1.19059 -0.00402 0.00139 0.00210 0.00358 1.19418 D59 -0.96406 0.00304 0.00080 0.00140 0.00222 -0.96183 D60 -3.04751 0.00596 0.00171 0.00555 0.00729 -3.04022 D61 -0.96378 -0.00949 -0.00074 -0.00136 -0.00204 -0.96582 D62 -3.11843 -0.00243 -0.00132 -0.00206 -0.00340 -3.12183 D63 1.08130 0.00049 -0.00042 0.00209 0.00167 1.08297 D64 0.16487 -0.00673 -0.00303 0.01101 0.00799 0.17285 D65 -1.95030 0.00432 -0.00119 0.01394 0.01280 -1.93750 D66 2.30031 0.01382 0.00027 0.01377 0.01402 2.31433 D67 1.98897 0.01585 0.00145 0.02230 0.02371 2.01268 D68 -1.13514 0.01055 0.00151 0.00632 0.00779 -1.12735 D69 1.52790 0.01826 0.00252 0.01450 0.01705 1.54495 D70 -2.22193 0.00568 0.00146 0.00948 0.01091 -2.21102 D71 0.93714 0.00039 0.00152 -0.00650 -0.00501 0.93213 D72 -2.68301 0.00810 0.00253 0.00168 0.00425 -2.67875 D73 -0.19147 0.00417 -0.00145 0.02535 0.02384 -0.16763 D74 2.96760 -0.00112 -0.00138 0.00938 0.00792 2.97552 D75 -0.65254 0.00659 -0.00037 0.01755 0.01718 -0.63536 D76 1.08932 0.00051 0.00303 -0.01642 -0.01344 1.07588 D77 -0.96641 -0.00340 0.00085 -0.00568 -0.00485 -0.97126 D78 -3.13199 -0.00229 0.00241 -0.01622 -0.01381 3.13739 D79 -1.05576 0.00374 -0.00013 0.01093 0.01079 -1.04497 D80 -3.11149 -0.00018 -0.00231 0.02168 0.01938 -3.09211 D81 1.00612 0.00094 -0.00075 0.01114 0.01041 1.01653 D82 3.07309 0.00650 0.00165 0.00575 0.00730 3.08039 D83 1.01736 0.00259 -0.00053 0.01649 0.01589 1.03324 D84 -1.14822 0.00370 0.00103 0.00595 0.00692 -1.14129 D85 0.87757 0.00551 0.00315 -0.02005 -0.01689 0.86069 D86 -1.19997 0.00225 0.00028 0.00034 0.00044 -1.19953 D87 -3.11536 -0.00959 0.00288 -0.03186 -0.02908 3.13875 D88 1.30227 -0.01397 -0.00252 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1.07703 D142 -1.00048 -0.00046 0.00009 -0.00327 -0.00317 -1.00365 D143 -3.08309 -0.00091 0.00055 -0.00737 -0.00681 -3.08989 D144 -0.96648 -0.00691 -0.00088 -0.00020 -0.00116 -0.96764 D145 -3.04685 -0.00311 -0.00048 -0.00098 -0.00147 -3.04832 D146 1.15373 -0.00355 -0.00003 -0.00508 -0.00510 1.14863 D147 0.97481 0.00119 -0.00123 0.01059 0.00934 0.98415 D148 -1.12955 -0.00011 -0.00132 0.01148 0.01017 -1.11938 D149 3.08788 -0.00094 -0.00079 0.00748 0.00672 3.09460 D150 -1.76914 -0.00095 -0.00050 -0.00171 -0.00227 -1.77140 D151 1.38321 0.00029 -0.00171 0.01221 0.01040 1.39361 D152 0.85424 -0.00339 0.00161 -0.01512 -0.01342 0.84082 D153 0.33349 -0.00162 -0.00044 -0.00300 -0.00348 0.33001 D154 -2.79734 -0.00037 -0.00166 0.01092 0.00918 -2.78816 D155 2.95687 -0.00406 0.00167 -0.01641 -0.01463 2.94223 D156 2.38372 0.00065 -0.00117 0.00449 0.00326 2.38699 D157 -0.74711 0.00190 -0.00239 0.01841 0.01593 -0.73118 D158 -1.27609 -0.00179 0.00094 -0.00892 -0.00789 -1.28397 D159 2.87333 0.00106 -0.00147 0.01055 0.00905 2.88238 D160 0.76973 0.00234 -0.00245 0.01912 0.01665 0.78638 D161 -1.23766 0.00006 -0.00046 0.00158 0.00110 -1.23656 D162 0.86388 0.00103 -0.00094 0.00505 0.00410 0.86799 D163 -1.23972 0.00231 -0.00191 0.01362 0.01171 -1.22801 D164 3.03608 0.00003 0.00008 -0.00392 -0.00385 3.03223 D165 -1.25109 -0.00224 0.00107 -0.01407 -0.01300 -1.26409 D166 2.92849 -0.00095 0.00010 -0.00550 -0.00540 2.92310 D167 0.92111 -0.00324 0.00209 -0.02305 -0.02095 0.90016 D168 -0.88753 -0.00193 0.00142 -0.00931 -0.00788 -0.89541 D169 -2.98165 -0.00136 0.00114 -0.00783 -0.00658 -2.98823 D170 1.19726 -0.00332 0.00185 -0.01663 -0.01490 1.18235 D171 -2.63542 -0.00067 0.00035 -0.00144 -0.00121 -2.63664 D172 -0.49592 -0.00338 0.00261 -0.02264 -0.01996 -0.51588 D173 1.49907 0.00098 0.00007 0.00282 0.00294 1.50201 D174 -0.95413 -0.00126 0.00080 -0.00720 -0.00641 -0.96054 D175 1.12396 -0.00172 0.00147 -0.01213 -0.01067 1.11329 D176 -3.07055 -0.00086 0.00153 -0.01253 -0.01098 -3.08153 D177 1.15231 -0.00144 0.00110 -0.00796 -0.00688 1.14544 D178 -3.05278 -0.00190 0.00177 -0.01289 -0.01114 -3.06392 D179 -0.96410 -0.00105 0.00183 -0.01329 -0.01145 -0.97555 D180 -3.12866 -0.00026 -0.00018 0.00208 0.00189 -3.12676 D181 -1.05056 -0.00073 0.00049 -0.00285 -0.00237 -1.05293 D182 1.03811 0.00013 0.00055 -0.00325 -0.00268 1.03543 D183 -0.94955 0.00210 -0.00216 0.01548 0.01332 -0.93624 D184 1.21709 0.00183 -0.00158 0.01226 0.01069 1.22779 D185 -3.01167 0.00086 -0.00118 0.00618 0.00498 -3.00670 D186 -1.03493 -0.00334 0.00052 -0.00747 -0.00698 -1.04190 D187 0.99889 0.00124 0.00000 0.00208 0.00211 1.00100 D188 3.07725 -0.00010 -0.00015 0.00218 0.00205 3.07930 D189 -3.12755 -0.00222 -0.00026 -0.00153 -0.00183 -3.12938 D190 -1.09373 0.00236 -0.00079 0.00802 0.00725 -1.08648 D191 0.98463 0.00102 -0.00094 0.00812 0.00719 0.99182 D192 1.09916 -0.00394 0.00144 -0.01823 -0.01682 1.08234 D193 3.13298 0.00063 0.00092 -0.00868 -0.00773 3.12524 D194 -1.07185 -0.00070 0.00077 -0.00858 -0.00779 -1.07964 D195 -0.68097 0.00003 -0.00032 0.00275 0.00244 -0.67853 D196 -2.81129 0.00021 0.00001 0.00123 0.00129 -2.81000 D197 1.41883 -0.00061 0.00072 -0.00674 -0.00607 1.41276 D198 -0.05599 -0.00054 0.00011 0.00026 0.00045 -0.05555 D199 3.07572 -0.00178 0.00122 -0.01292 -0.01202 3.06370 D200 -2.77078 0.00332 -0.00208 0.01865 0.01682 -2.75396 D201 -1.73138 -0.00112 0.00038 -0.00471 -0.00421 -1.73558 D202 -2.05556 0.00234 -0.00063 0.00647 0.00584 -2.04973 D203 -2.47065 0.00140 -0.00046 0.00339 0.00309 -2.46756 D204 0.95630 -0.00577 0.00303 -0.02679 -0.02381 0.93249 D205 0.63211 -0.00231 0.00203 -0.01561 -0.01376 0.61835 D206 0.21702 -0.00325 0.00220 -0.01869 -0.01651 0.20051 D207 -1.11053 0.00020 -0.00018 0.00120 0.00101 -1.10951 D208 1.04967 -0.00002 -0.00007 0.00033 0.00026 1.04993 D209 3.11294 0.00012 -0.00014 0.00095 0.00081 3.11375 Item Value Threshold Converged? Maximum Force 0.122688 0.000450 NO RMS Force 0.009874 0.000300 NO Maximum Displacement 0.721676 0.001800 NO RMS Displacement 0.145184 0.001200 NO Predicted change in Energy=-2.839345D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:18:31 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.556119 0.035525 1.746769 2 6 0 -3.147319 -1.492680 -0.039290 3 6 0 -4.412699 -0.919520 -0.709902 4 6 0 -4.599472 0.570338 -0.451007 5 6 0 -4.256017 0.883100 0.984387 6 1 0 -5.269133 -1.445303 -0.274766 7 1 0 -3.918207 1.123418 -1.119523 8 1 0 -4.605503 1.817182 1.413395 9 1 0 -3.132125 -2.576317 -0.104436 10 8 0 -3.068880 -1.180403 1.356403 11 8 0 -1.933980 -0.935730 -0.542074 12 8 0 -4.397241 -1.249085 -2.089684 13 1 0 -4.149892 -0.460977 -2.603938 14 8 0 -5.946288 0.879308 -0.780498 15 1 0 -6.102059 1.824410 -0.618680 16 6 0 -3.116956 0.380803 3.145386 17 8 0 -3.680718 -0.225763 4.187414 18 8 0 -2.246649 1.213483 3.317081 19 6 0 -4.701164 -1.223556 3.985124 20 1 0 -5.524558 -0.826286 3.384463 21 1 0 -4.281903 -2.113006 3.508893 22 1 0 -5.060966 -1.471965 4.982694 23 6 0 -0.451813 -0.284975 -2.225075 24 6 0 0.929098 -1.064626 -0.364315 25 6 0 0.907351 -2.469756 -0.983259 26 6 0 -0.497736 -2.705939 -1.611146 27 6 0 -1.352128 -1.431798 -1.756237 28 1 0 -0.073461 -0.506748 -3.230070 29 1 0 1.055079 -3.190821 -0.168766 30 1 0 -0.316949 -3.058968 -2.632849 31 1 0 -2.133406 -1.614823 -2.491106 32 1 0 0.161980 -1.061412 0.415591 33 8 0 0.674836 -0.077697 -1.371048 34 8 0 2.076721 -0.643724 0.334442 35 8 0 1.842393 -2.655021 -2.024728 36 1 0 2.732772 -2.709798 -1.619599 37 8 0 -1.282394 -3.638982 -0.879387 38 1 0 -0.912145 -4.526630 -1.014401 39 6 0 -1.283398 0.980550 -2.342827 40 8 0 -0.931997 1.970286 -1.480680 41 8 0 -2.188852 1.110908 -3.133534 42 6 0 -1.284890 3.316038 -1.877277 43 1 0 -0.614072 3.977122 -1.326298 44 1 0 -1.114985 3.433009 -2.947795 45 1 0 -2.329487 3.539859 -1.647830 46 6 0 3.705453 1.123964 0.155085 47 6 0 4.983188 0.207802 1.979681 48 6 0 4.707103 -1.218605 1.494548 49 6 0 4.422248 -1.239471 -0.003043 50 6 0 3.272647 -0.281530 -0.351944 51 1 0 4.594033 1.433276 -0.403471 52 1 0 3.842010 -1.624335 2.020806 53 1 0 5.318238 -0.907083 -0.547703 54 1 0 3.114003 -0.252224 -1.432494 55 1 0 4.928238 0.268580 3.067754 56 8 0 3.992630 1.134288 1.546490 57 8 0 6.260222 0.548003 1.484798 58 1 0 6.679924 1.185504 2.084752 59 8 0 5.778739 -2.085312 1.818652 60 1 0 6.591496 -1.679678 1.464535 61 8 0 4.091599 -2.556215 -0.417406 62 1 0 4.668606 -3.172536 0.070286 63 6 0 2.582993 2.143089 -0.018063 64 8 0 2.603757 3.017429 -1.039804 65 8 0 1.657155 2.218124 0.759994 66 6 0 3.698652 3.088180 -1.973844 67 1 0 4.625574 3.385877 -1.475009 68 1 0 3.839366 2.141597 -2.504030 69 1 0 3.414947 3.859233 -2.689789 70 19 0 -0.659723 1.715992 0.903117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1334261 0.0587597 0.0582100 Leave Link 202 at Wed Oct 22 22:18:31 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6002.1828626416 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:18:31 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:18:32 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:18:32 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.006647 0.025944 0.021774 Rot= 1.000000 -0.000308 -0.000404 0.000095 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= -2771.80114615006 Leave Link 401 at Wed Oct 22 22:18:44 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.92404471065 DIIS: error= 3.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.92404471065 IErMin= 1 ErrMin= 3.39D-03 ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-02 BMatP= 2.95D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-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=4.27D-04 MaxDP=1.98D-02 OVMax= 3.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.26D-04 CP: 9.99D-01 E= -2771.97354952959 Delta-E= -0.049504818944 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97354952959 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 2.95D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.536D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.529D-02 0.995D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.80D-02 DE=-4.95D-02 OVMax= 2.34D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 9.99D-01 1.01D+00 E= -2771.97109948653 Delta-E= 0.002450043059 Rises=F Damp=F DIIS: error= 2.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97354952959 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 2.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 Coeff-Com: -0.435D-01 0.684D+00 0.360D+00 Coeff-En: 0.000D+00 0.711D+00 0.289D+00 Coeff: -0.709D-02 0.707D+00 0.301D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=7.99D-05 MaxDP=1.14D-02 DE= 2.45D-03 OVMax= 2.18D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 9.99D-01 1.05D+00 4.73D-01 E= -2771.97497996377 Delta-E= -0.003880477234 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97497996377 IErMin= 4 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.213D-01 0.261D+00 0.943D-01 0.666D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.261D+00 0.942D-01 0.666D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.30D-03 DE=-3.88D-03 OVMax= 2.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 9.99D-01 1.06D+00 4.12D-01 7.41D-01 E= -2771.97502389854 Delta-E= -0.000043934775 Rises=F Damp=F DIIS: error= 8.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97502389854 IErMin= 5 ErrMin= 8.16D-05 ErrMax= 8.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 6.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.702D-01 0.126D-01 0.387D+00 0.537D+00 Coeff: -0.701D-02 0.702D-01 0.126D-01 0.387D+00 0.537D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=5.04D-04 DE=-4.39D-05 OVMax= 9.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 9.99D-01 1.06D+00 4.18D-01 8.25D-01 6.88D-01 E= -2771.97503531988 Delta-E= -0.000011421334 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97503531988 IErMin= 6 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.101D-01-0.272D-02 0.140D+00 0.286D+00 0.569D+00 Coeff: -0.156D-02 0.101D-01-0.272D-02 0.140D+00 0.286D+00 0.569D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.53D-04 DE=-1.14D-05 OVMax= 5.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 9.99D-01 1.06D+00 4.20D-01 8.43D-01 7.33D-01 CP: 6.31D-01 E= -2771.97503621659 Delta-E= -0.000000896713 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97503621659 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-04-0.424D-02-0.370D-02 0.332D-01 0.105D+00 0.365D+00 Coeff-Com: 0.504D+00 Coeff: 0.264D-04-0.424D-02-0.370D-02 0.332D-01 0.105D+00 0.365D+00 Coeff: 0.504D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=9.40D-05 DE=-8.97D-07 OVMax= 1.90D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 9.99D-01 1.06D+00 4.21D-01 8.45D-01 7.38D-01 CP: 6.97D-01 5.83D-01 E= -2771.97503644299 Delta-E= -0.000000226402 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97503644299 IErMin= 8 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.368D-02-0.181D-02 0.286D-02 0.263D-01 0.143D+00 Coeff-Com: 0.281D+00 0.553D+00 Coeff: 0.197D-03-0.368D-02-0.181D-02 0.286D-02 0.263D-01 0.143D+00 Coeff: 0.281D+00 0.553D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.81D-05 DE=-2.26D-07 OVMax= 3.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 9.99D-01 1.06D+00 4.21D-01 8.44D-01 7.43D-01 CP: 7.10D-01 6.28D-01 6.87D-01 E= -2771.97503645921 Delta-E= -0.000000016222 Rises=F Damp=F DIIS: error= 8.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97503645921 IErMin= 9 ErrMin= 8.44D-07 ErrMax= 8.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-04-0.127D-02-0.504D-03-0.156D-02 0.225D-02 0.320D-01 Coeff-Com: 0.824D-01 0.263D+00 0.624D+00 Coeff: 0.840D-04-0.127D-02-0.504D-03-0.156D-02 0.225D-02 0.320D-01 Coeff: 0.824D-01 0.263D+00 0.624D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=4.86D-06 DE=-1.62D-08 OVMax= 7.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 9.99D-01 1.06D+00 4.21D-01 8.45D-01 7.43D-01 CP: 7.14D-01 6.40D-01 7.32D-01 7.51D-01 E= -2771.97503646029 Delta-E= -0.000000001080 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97503646029 IErMin=10 ErrMin= 2.33D-07 ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.249D-03-0.602D-04-0.117D-02-0.196D-02-0.655D-06 Coeff-Com: 0.113D-01 0.768D-01 0.347D+00 0.568D+00 Coeff: 0.226D-04-0.249D-03-0.602D-04-0.117D-02-0.196D-02-0.655D-06 Coeff: 0.113D-01 0.768D-01 0.347D+00 0.568D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.66D-06 DE=-1.08D-09 OVMax= 3.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 9.99D-01 1.06D+00 4.21D-01 8.45D-01 7.43D-01 CP: 7.14D-01 6.40D-01 7.49D-01 8.15D-01 7.33D-01 E= -2771.97503646047 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97503646047 IErMin=11 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-05 0.288D-04 0.375D-04-0.547D-03-0.166D-02-0.504D-02 Coeff-Com: -0.511D-02 0.108D-01 0.138D+00 0.371D+00 0.493D+00 Coeff: 0.243D-05 0.288D-04 0.375D-04-0.547D-03-0.166D-02-0.504D-02 Coeff: -0.511D-02 0.108D-01 0.138D+00 0.371D+00 0.493D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.16D-06 DE=-1.78D-10 OVMax= 1.73D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 9.99D-01 1.06D+00 4.21D-01 8.45D-01 7.43D-01 CP: 7.14D-01 6.41D-01 7.51D-01 8.35D-01 7.84D-01 CP: 6.34D-01 E= -2771.97503646050 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.97503646050 IErMin=12 ErrMin= 4.40D-08 ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.493D-04 0.292D-04-0.157D-03-0.670D-03-0.288D-02 Coeff-Com: -0.441D-02-0.450D-02 0.309D-01 0.132D+00 0.278D+00 0.572D+00 Coeff: -0.157D-05 0.493D-04 0.292D-04-0.157D-03-0.670D-03-0.288D-02 Coeff: -0.441D-02-0.450D-02 0.309D-01 0.132D+00 0.278D+00 0.572D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=3.15D-07 DE=-3.09D-11 OVMax= 5.01D-07 SCF Done: E(RB3LYP) = -2771.97503646 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0071 KE= 2.752494378768D+03 PE=-1.848470664317D+04 EE= 6.958054365303D+03 Leave Link 502 at Wed Oct 22 22:22:15 2014, MaxMem= 1048576000 cpu: 1675.3 (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 Wed Oct 22 22:22:15 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:22:15 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 Wed Oct 22 22:23:10 2014, MaxMem= 1048576000 cpu: 437.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.34471981D+00 1.55049984D+00-1.54475040D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001644012 0.000923422 -0.001034030 2 6 0.003394994 0.005526170 0.004317765 3 6 0.001660797 -0.004167921 -0.003829976 4 6 -0.001989243 0.002225481 0.001811905 5 6 -0.000261109 -0.000509415 -0.001855438 6 1 -0.001177544 0.000661829 0.001948570 7 1 0.000664976 0.001108742 -0.000267979 8 1 0.001044944 0.001230917 0.000334843 9 1 0.001392499 -0.001490989 -0.001485636 10 8 -0.006609825 -0.005067893 0.000210601 11 8 -0.001777617 0.001515374 -0.000945293 12 8 0.001083651 0.000771771 -0.000834232 13 1 -0.000898282 -0.000583957 0.000759364 14 8 -0.000254276 -0.000321802 0.001348604 15 1 0.000663108 -0.000931266 -0.001034448 16 6 -0.000880868 -0.001477386 0.004701267 17 8 0.002424121 0.000623443 -0.002430403 18 8 0.004034258 0.003417059 -0.002489954 19 6 -0.003206482 -0.002894626 0.000229028 20 1 0.000528739 0.000429378 0.000171797 21 1 0.000473626 0.000620635 0.000119075 22 1 0.000189050 0.000413307 0.000215835 23 6 0.007482454 -0.003736313 0.001359308 24 6 0.005787611 0.000240327 0.000357071 25 6 0.002054390 -0.000177919 -0.002606617 26 6 -0.004566809 -0.002256574 0.005642861 27 6 0.003463945 -0.000922712 -0.003315549 28 1 -0.001636608 -0.000866104 -0.001494969 29 1 -0.000133637 -0.000879314 0.000821732 30 1 0.001533115 -0.000930107 -0.001022617 31 1 -0.001475043 0.000143637 -0.000825221 32 1 -0.002332321 0.001724709 -0.000431640 33 8 -0.005951196 0.004298616 0.005178006 34 8 -0.000392019 -0.007590933 -0.001796887 35 8 0.002024818 0.004304253 0.000619977 36 1 -0.000515941 -0.002252570 0.000496476 37 8 0.000849076 -0.000454164 -0.000349285 38 1 -0.000177338 0.001082282 0.000252357 39 6 -0.006968930 0.009823192 -0.000578639 40 8 0.005888894 0.000372270 -0.018880052 41 8 0.000926064 -0.003778947 -0.003627426 42 6 -0.002493099 0.002739466 -0.002502614 43 1 -0.000018497 -0.000814976 0.001053154 44 1 -0.001305797 0.000794143 -0.000661476 45 1 -0.000463912 -0.000963537 -0.000055640 46 6 0.001940662 0.000543114 -0.001037138 47 6 -0.001496105 0.005638695 -0.003819820 48 6 0.000746860 -0.000393055 0.004101857 49 6 -0.001831931 -0.002328720 -0.002499876 50 6 0.000660746 0.002287808 0.000907763 51 1 0.001103982 -0.001190523 -0.000328413 52 1 -0.002648528 0.001873626 0.000035658 53 1 0.000527763 0.002119751 0.000029426 54 1 -0.001088632 -0.000678574 -0.001169295 55 1 0.002597745 -0.000582722 0.001450494 56 8 -0.002514253 -0.005598685 0.002508651 57 8 0.003026138 -0.000436590 0.001855060 58 1 -0.001264467 0.000608585 -0.001722807 59 8 0.000757578 -0.004057499 -0.003398031 60 1 -0.000835017 0.001680385 0.002482873 61 8 -0.001522732 -0.001810161 -0.000808443 62 1 0.000189592 0.001453407 -0.000163729 63 6 0.001605462 0.009718734 -0.002284287 64 8 0.002441189 -0.004919176 -0.000698385 65 8 0.009635624 0.002386378 0.002260584 66 6 0.000992404 0.000024137 -0.001633730 67 1 -0.000463341 0.000082901 0.000338550 68 1 -0.000502024 0.000070063 0.000155747 69 1 -0.000385033 0.000144996 0.000144126 70 19 -0.012108404 -0.008557877 0.025699592 ------------------------------------------------------------------- Cartesian Forces: Max 0.025699592 RMS 0.003549249 Leave Link 716 at Wed Oct 22 22:23:10 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. Internal Forces: Max 0.012048027 RMS 0.001806342 Search for a local minimum. Step number 5 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18063D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.52D-02 DEPred=-2.84D-02 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 4.2426D-01 8.4360D-01 Trust test= 5.35D-01 RLast= 2.81D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00434 0.00489 0.00495 0.00590 Eigenvalues --- 0.00656 0.00677 0.00686 0.00782 0.00983 Eigenvalues --- 0.01069 0.01146 0.01219 0.01250 0.01412 Eigenvalues --- 0.01452 0.01499 0.01530 0.01536 0.01541 Eigenvalues --- 0.01543 0.01556 0.01594 0.01633 0.01651 Eigenvalues --- 0.01666 0.01682 0.01721 0.01845 0.02204 Eigenvalues --- 0.02269 0.02302 0.02319 0.02607 0.02908 Eigenvalues --- 0.02968 0.03107 0.03295 0.03445 0.03556 Eigenvalues --- 0.03681 0.03721 0.04142 0.04267 0.04364 Eigenvalues --- 0.04491 0.04585 0.04625 0.04705 0.04751 Eigenvalues --- 0.04898 0.04934 0.05004 0.05054 0.05132 Eigenvalues --- 0.05278 0.05353 0.05447 0.05756 0.05936 Eigenvalues --- 0.06113 0.06203 0.06405 0.06586 0.06647 Eigenvalues --- 0.06715 0.07006 0.07047 0.07147 0.07188 Eigenvalues --- 0.07247 0.07284 0.07493 0.08000 0.08430 Eigenvalues --- 0.08565 0.09278 0.09307 0.10059 0.10141 Eigenvalues --- 0.10194 0.10379 0.10494 0.10786 0.10800 Eigenvalues --- 0.11059 0.11717 0.12110 0.12398 0.13813 Eigenvalues --- 0.14090 0.14363 0.15005 0.15487 0.15696 Eigenvalues --- 0.15885 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16203 0.16478 Eigenvalues --- 0.16870 0.17372 0.17892 0.17998 0.18792 Eigenvalues --- 0.18829 0.18887 0.19718 0.19880 0.19972 Eigenvalues --- 0.20212 0.20353 0.21368 0.21783 0.22337 Eigenvalues --- 0.23198 0.23748 0.24364 0.24678 0.24918 Eigenvalues --- 0.24979 0.24993 0.25048 0.25336 0.25770 Eigenvalues --- 0.26077 0.26484 0.26575 0.26739 0.26868 Eigenvalues --- 0.26930 0.27078 0.28139 0.29269 0.30828 Eigenvalues --- 0.31221 0.31326 0.31424 0.31496 0.31589 Eigenvalues --- 0.31649 0.31719 0.31762 0.31804 0.31839 Eigenvalues --- 0.31955 0.32072 0.32120 0.32206 0.33856 Eigenvalues --- 0.34000 0.34056 0.34101 0.34134 0.34150 Eigenvalues --- 0.34202 0.34231 0.34401 0.34411 0.34592 Eigenvalues --- 0.37014 0.39478 0.39497 0.40054 0.41169 Eigenvalues --- 0.41716 0.42378 0.42775 0.43469 0.43761 Eigenvalues --- 0.43774 0.43893 0.44001 0.44386 0.44728 Eigenvalues --- 0.45180 0.45381 0.45818 0.45994 0.47714 Eigenvalues --- 0.53868 0.54475 0.55036 0.56329 0.57410 Eigenvalues --- 0.57627 0.57745 0.58020 0.58133 0.58236 Eigenvalues --- 0.75194 0.97669 0.99718 1.84052 RFO step: Lambda=-3.29662671D-02 EMin= 2.97991018D-03 Quartic linear search produced a step of 0.30015. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.09626317 RMS(Int)= 0.00257048 Iteration 2 RMS(Cart)= 0.00435927 RMS(Int)= 0.00043473 Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00043463 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00043463 ITry= 1 IFail=0 DXMaxC= 4.26D-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 2.52790 0.00034 -0.00077 -0.00122 -0.00204 2.52586 R2 2.58297 0.00123 -0.00144 0.00057 -0.00090 2.58207 R3 2.84604 0.00179 0.00257 0.01049 0.01306 2.85910 R4 2.91497 0.00036 -0.00347 -0.00911 -0.01254 2.90243 R5 2.05168 0.00160 -0.00502 -0.00972 -0.01474 2.03694 R6 2.70675 -0.00152 0.00235 0.00038 0.00276 2.70951 R7 2.69588 -0.00040 0.00243 -0.00080 0.00163 2.69751 R8 2.87933 0.00216 -0.00436 -0.00670 -0.01102 2.86831 R9 2.06946 0.00138 -0.00376 -0.00658 -0.01033 2.05913 R10 2.68091 0.00003 0.00292 0.00729 0.01021 2.69113 R11 2.85101 -0.00099 0.00150 0.00096 0.00243 2.85344 R12 2.08465 0.00113 -0.00372 -0.00666 -0.01039 2.07426 R13 2.68444 -0.00073 0.00151 0.00238 0.00389 2.68832 R14 2.05164 0.00085 -0.00212 -0.00376 -0.00588 2.04575 R15 2.71149 0.00114 0.00385 0.00882 0.01267 2.72417 R16 1.83873 -0.00110 0.00378 0.00670 0.01048 1.84921 R17 1.83573 -0.00119 0.00378 0.00645 0.01023 1.84596 R18 2.51523 -0.00113 -0.00670 -0.01604 -0.02274 2.49249 R19 2.29916 0.00487 -0.00050 0.00151 0.00101 2.30017 R20 2.72397 0.00231 0.00477 0.01351 0.01828 2.74226 R21 2.06715 -0.00034 -0.00042 -0.00175 -0.00217 2.06499 R22 2.06465 -0.00037 -0.00065 -0.00240 -0.00305 2.06160 R23 2.05825 0.00004 -0.00091 -0.00220 -0.00311 2.05514 R24 2.89417 -0.00039 -0.00268 -0.01943 -0.02214 2.87203 R25 2.07212 0.00098 -0.00383 -0.00754 -0.01137 2.06075 R26 2.70017 -0.00125 0.00161 0.00483 0.00665 2.70682 R27 2.87024 0.00387 -0.00195 0.00277 0.00090 2.87114 R28 2.90179 -0.00088 -0.00250 -0.00629 -0.00870 2.89309 R29 2.06727 0.00133 -0.00517 -0.00990 -0.01507 2.05220 R30 2.70712 0.00048 0.00116 0.00741 0.00819 2.71531 R31 2.66073 -0.00596 0.00186 -0.00195 0.00046 2.66119 R32 2.94233 0.00082 -0.00239 -0.00670 -0.00889 2.93344 R33 2.07453 0.00117 -0.00336 -0.00597 -0.00933 2.06520 R34 2.66799 -0.00009 0.00080 0.00152 0.00232 2.67031 R35 2.91194 0.00137 -0.00404 -0.00909 -0.01305 2.89890 R36 2.07112 0.00151 -0.00425 -0.00759 -0.01185 2.05927 R37 2.68696 -0.00083 0.00238 0.00412 0.00650 2.69345 R38 2.05618 0.00159 -0.00520 -0.01002 -0.01522 2.04096 R39 2.69414 -0.00076 0.00047 -0.00029 0.00091 2.69504 R40 1.85146 -0.00014 0.00396 0.00808 0.01204 1.86350 R41 1.83530 -0.00109 0.00380 0.00668 0.01048 1.84579 R42 2.56777 -0.00321 -0.00870 -0.01978 -0.02855 2.53923 R43 2.28497 0.00127 -0.00016 0.00047 0.00031 2.28528 R44 6.39889 0.00702 0.01986 0.14587 0.16589 6.56478 R45 2.73382 -0.00073 -0.00005 0.00029 0.00110 2.73492 R46 4.55941 0.01196 0.02626 0.21550 0.24244 4.80184 R47 2.06197 0.00003 -0.00110 -0.00261 -0.00371 2.05826 R48 2.06020 0.00053 -0.00093 -0.00121 -0.00214 2.05806 R49 2.06484 0.00024 -0.00054 -0.00082 -0.00136 2.06348 R50 6.17613 0.00582 0.00917 0.13816 0.14629 6.32243 R51 2.93961 0.00037 0.00004 0.00366 0.00421 2.94382 R52 2.06770 0.00073 -0.00451 -0.00987 -0.01438 2.05333 R53 2.68486 0.00103 -0.00031 -0.00006 -0.00035 2.68451 R54 2.88362 0.00356 0.00051 0.00873 0.00900 2.89262 R55 2.89456 0.00221 -0.00424 -0.00672 -0.01103 2.88353 R56 2.06198 0.00128 -0.00409 -0.00772 -0.01181 2.05017 R57 2.69061 -0.00130 0.00132 -0.00025 0.00094 2.69156 R58 2.66677 0.00159 0.00190 0.00618 0.00808 2.67485 R59 2.88105 0.00206 -0.00481 -0.00610 -0.01093 2.87012 R60 2.06141 0.00142 -0.00421 -0.00756 -0.01177 2.04963 R61 2.67557 0.00119 0.00268 0.00785 0.01052 2.68609 R62 2.90365 -0.00316 -0.00366 -0.01518 -0.01870 2.88495 R63 2.07864 0.00106 -0.00336 -0.00632 -0.00968 2.06896 R64 2.68237 0.00092 0.00142 0.00422 0.00564 2.68801 R65 2.06458 0.00130 -0.00410 -0.00753 -0.01164 2.05294 R66 1.83459 -0.00121 0.00389 0.00676 0.01065 1.84525 R67 1.84237 -0.00090 0.00397 0.00723 0.01120 1.85357 R68 1.84249 -0.00089 0.00421 0.00782 0.01202 1.85451 R69 2.54156 -0.00166 -0.00429 -0.01313 -0.01742 2.52414 R70 2.28975 0.00146 -0.00312 -0.00091 -0.00238 2.28737 R71 6.42123 0.00572 0.01382 0.11247 0.12390 6.54513 R72 2.72293 0.00039 0.00444 0.01025 0.01469 2.73762 R73 4.48807 0.00927 0.02729 0.19889 0.22768 4.71574 R74 2.06719 -0.00022 -0.00043 -0.00158 -0.00201 2.06519 R75 2.06743 -0.00020 -0.00045 -0.00162 -0.00207 2.06536 R76 2.05936 0.00011 -0.00077 -0.00180 -0.00258 2.05678 A1 2.19862 0.00075 -0.00071 -0.00105 -0.00189 2.19673 A2 2.13716 0.00047 0.00118 -0.00005 0.00116 2.13832 A3 1.94467 -0.00140 -0.00041 0.00011 -0.00027 1.94439 A4 1.93506 -0.00110 -0.00095 -0.01528 -0.01650 1.91856 A5 1.96875 0.00048 -0.00351 -0.00167 -0.00544 1.96331 A6 1.98167 0.00200 -0.00253 0.00686 0.00388 1.98555 A7 1.84970 0.00087 -0.00010 0.00846 0.00851 1.85821 A8 1.93544 0.00022 -0.00689 -0.02245 -0.02967 1.90577 A9 1.78414 -0.00259 0.01518 0.02687 0.04203 1.82617 A10 1.97144 -0.00062 0.00322 0.00455 0.00778 1.97922 A11 1.86544 -0.00052 -0.00058 -0.01041 -0.01111 1.85432 A12 1.90453 0.00128 -0.00056 0.01080 0.01027 1.91480 A13 1.88187 0.00035 -0.00467 -0.01542 -0.02002 1.86185 A14 1.97549 -0.00090 -0.00230 -0.01426 -0.01659 1.95890 A15 1.85817 0.00047 0.00504 0.02572 0.03068 1.88885 A16 1.91395 0.00085 -0.00143 0.00353 0.00202 1.91597 A17 1.88764 -0.00083 -0.00252 -0.01771 -0.02026 1.86737 A18 1.86448 -0.00016 0.00018 -0.00015 0.00002 1.86450 A19 1.90926 -0.00111 0.00210 -0.00582 -0.00383 1.90543 A20 1.97298 0.00081 0.00070 0.01237 0.01304 1.98602 A21 1.91336 0.00041 0.00076 0.00657 0.00728 1.92064 A22 2.12938 -0.00063 -0.00003 -0.00033 -0.00048 2.12890 A23 2.08099 -0.00018 -0.00206 -0.00877 -0.01078 2.07021 A24 2.07263 0.00082 0.00207 0.00921 0.01134 2.08397 A25 2.04060 -0.00088 0.00101 -0.00365 -0.00264 2.03796 A26 2.10383 0.01205 -0.01053 0.04453 0.03400 2.13783 A27 1.90566 -0.00049 -0.00106 -0.00639 -0.00745 1.89821 A28 1.90181 -0.00040 0.00137 0.00158 0.00295 1.90476 A29 2.09330 0.00210 -0.00568 -0.00722 -0.01291 2.08039 A30 2.09041 -0.00472 -0.00440 -0.02318 -0.02759 2.06282 A31 2.09948 0.00262 0.01008 0.03040 0.04046 2.13994 A32 2.10068 0.00259 0.00062 0.00743 0.00805 2.10873 A33 1.93750 -0.00069 -0.00194 -0.00945 -0.01142 1.92607 A34 1.93161 -0.00076 -0.00163 -0.00837 -0.01002 1.92158 A35 1.83713 -0.00042 0.00282 0.00597 0.00880 1.84593 A36 1.92320 0.00069 0.00098 0.00595 0.00686 1.93007 A37 1.91462 0.00047 -0.00033 0.00155 0.00124 1.91586 A38 1.91805 0.00068 0.00016 0.00444 0.00461 1.92266 A39 1.90918 0.00045 -0.00260 0.00543 0.00307 1.91225 A40 1.97053 -0.00054 -0.00156 -0.01231 -0.01421 1.95632 A41 1.90264 -0.00155 0.00152 -0.02862 -0.02714 1.87551 A42 1.88082 0.00100 0.00406 0.03040 0.03408 1.91490 A43 1.86124 0.00062 -0.00285 0.00023 -0.00300 1.85824 A44 1.93603 0.00015 0.00128 0.00643 0.00761 1.94364 A45 1.85471 -0.00029 -0.00074 -0.00897 -0.00943 1.84528 A46 1.92265 0.00320 -0.00178 0.00897 0.00643 1.92908 A47 2.07730 -0.00446 -0.00450 -0.02498 -0.02960 2.04770 A48 1.95468 -0.00191 -0.00476 -0.03055 -0.03571 1.91898 A49 1.78941 0.00263 0.00729 0.04142 0.04908 1.83848 A50 1.86239 0.00056 0.00452 0.01241 0.01767 1.88006 A51 1.89034 -0.00135 0.00175 0.00422 0.00574 1.89608 A52 1.87557 0.00033 -0.00059 -0.00918 -0.00971 1.86586 A53 1.99109 -0.00083 -0.00045 0.00308 0.00250 1.99360 A54 1.89758 -0.00092 -0.00271 -0.02227 -0.02484 1.87274 A55 1.85489 0.00289 -0.00082 0.01022 0.00930 1.86419 A56 1.95195 -0.00020 0.00266 0.01247 0.01519 1.96714 A57 1.99644 -0.00119 0.00163 0.00241 0.00351 1.99995 A58 1.85036 -0.00008 -0.00544 -0.02586 -0.03137 1.81899 A59 1.97143 -0.00033 0.00370 0.01103 0.01498 1.98641 A60 1.84422 0.00006 0.00007 -0.00626 -0.00615 1.83807 A61 1.85988 0.00154 -0.00259 0.00551 0.00282 1.86269 A62 1.93844 0.00000 0.00261 0.01266 0.01535 1.95380 A63 1.81166 -0.00560 0.00850 -0.03149 -0.02312 1.78854 A64 2.01643 0.00205 -0.00396 0.01547 0.01154 2.02798 A65 1.91610 0.00095 -0.00217 0.00058 -0.00170 1.91440 A66 1.89868 0.00248 0.00056 0.02064 0.02101 1.91969 A67 1.91910 0.00079 -0.00201 0.00376 0.00192 1.92102 A68 1.89930 -0.00077 -0.00055 -0.00922 -0.00965 1.88966 A69 2.04884 -0.00122 0.00305 0.01664 0.01896 2.06780 A70 2.11851 -0.00367 -0.00296 -0.01371 -0.01651 2.10200 A71 1.87988 -0.00072 0.00083 -0.00043 0.00040 1.88028 A72 1.89423 -0.00026 0.00249 0.00639 0.00888 1.90311 A73 1.99996 -0.00204 -0.00673 -0.03048 -0.03592 1.96405 A74 2.15377 -0.00057 -0.00221 -0.00772 -0.00874 2.14504 A75 1.57660 -0.00336 -0.00568 -0.04479 -0.05044 1.52616 A76 2.12945 0.00261 0.00898 0.03822 0.04453 2.17398 A77 2.40590 0.00324 0.00790 0.03451 0.04105 2.44695 A78 2.02700 0.00243 0.00361 0.02228 0.02371 2.05071 A79 1.84959 -0.00030 0.00156 -0.00533 -0.00378 1.84581 A80 1.90814 -0.00006 -0.00426 -0.01930 -0.02303 1.88511 A81 1.94570 0.00003 0.00229 0.01959 0.02147 1.96717 A82 1.91242 0.00073 0.00124 0.00572 0.00676 1.91918 A83 1.93649 0.00011 0.00001 0.00387 0.00371 1.94020 A84 1.31754 -0.00123 -0.00205 -0.00472 -0.00680 1.31074 A85 1.91050 -0.00049 -0.00083 -0.00490 -0.00559 1.90491 A86 2.60230 0.00292 0.00342 0.02826 0.03126 2.63357 A87 1.67550 -0.00209 -0.00202 -0.02428 -0.02581 1.64969 A88 1.89123 0.00031 -0.00020 -0.00629 -0.00649 1.88474 A89 1.96277 -0.00118 -0.00154 -0.00991 -0.01165 1.95112 A90 1.94098 -0.00066 -0.00020 -0.00359 -0.00340 1.93758 A91 1.91105 0.00000 0.00147 0.00775 0.00922 1.92027 A92 1.92905 0.00007 0.00004 0.00746 0.00723 1.93628 A93 1.82860 0.00148 0.00050 0.00541 0.00581 1.83441 A94 1.93759 -0.00028 -0.00073 -0.00561 -0.00649 1.93109 A95 1.96514 -0.00156 -0.00240 -0.01481 -0.01713 1.94802 A96 1.85098 0.00145 -0.00466 -0.00784 -0.01256 1.83843 A97 1.80504 0.00083 0.00276 0.01665 0.01948 1.82452 A98 1.96258 -0.00121 -0.00255 -0.01967 -0.02275 1.93983 A99 1.94551 0.00065 0.00784 0.03108 0.03886 1.98437 A100 1.93642 -0.00011 0.00127 -0.00093 0.00010 1.93653 A101 1.91400 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0.04922 0.83560 D161 -1.23656 0.00006 0.00033 0.01257 0.01285 -1.22371 D162 0.86799 0.00102 0.00123 0.02005 0.02115 0.88914 D163 -1.22801 0.00146 0.00351 0.03627 0.03969 -1.18832 D164 3.03223 0.00018 -0.00115 0.00460 0.00332 3.03555 D165 -1.26409 0.00017 -0.00390 -0.00428 -0.00818 -1.27227 D166 2.92310 0.00061 -0.00162 0.01195 0.01036 2.93345 D167 0.90016 -0.00066 -0.00629 -0.01972 -0.02601 0.87415 D168 -0.89541 -0.00203 -0.00237 -0.03257 -0.03481 -0.93022 D169 -2.98823 -0.00140 -0.00198 -0.02849 -0.03003 -3.01826 D170 1.18235 -0.00079 -0.00447 -0.03110 -0.03597 1.14639 D171 -2.63664 -0.00123 -0.00036 -0.02134 -0.02204 -2.65868 D172 -0.51588 -0.00134 -0.00599 -0.04507 -0.05070 -0.56659 D173 1.50201 -0.00065 0.00088 -0.01656 -0.01570 1.48631 D174 -0.96054 -0.00007 -0.00192 -0.01078 -0.01285 -0.97340 D175 1.11329 -0.00044 -0.00320 -0.02369 -0.02702 1.08627 D176 -3.08153 0.00054 -0.00330 -0.01592 -0.01926 -3.10079 D177 1.14544 -0.00076 -0.00206 -0.01968 -0.02187 1.12357 D178 -3.06392 -0.00113 -0.00334 -0.03259 -0.03603 -3.09995 D179 -0.97555 -0.00015 -0.00344 -0.02482 -0.02828 -1.00383 D180 -3.12676 -0.00075 0.00057 -0.00363 -0.00314 -3.12990 D181 -1.05293 -0.00113 -0.00071 -0.01654 -0.01730 -1.07024 D182 1.03543 -0.00014 -0.00080 -0.00877 -0.00955 1.02589 D183 -0.93624 0.00189 0.00400 0.05158 0.05573 -0.88050 D184 1.22779 0.00175 0.00321 0.04272 0.04596 1.27375 D185 -3.00670 0.00138 0.00149 0.03603 0.03734 -2.96935 D186 -1.04190 -0.00059 -0.00209 -0.01373 -0.01617 -1.05808 D187 1.00100 -0.00031 0.00063 0.00152 0.00232 1.00332 D188 3.07930 0.00046 0.00061 0.00644 0.00709 3.08639 D189 -3.12938 -0.00016 -0.00055 -0.00139 -0.00232 -3.13170 D190 -1.08648 0.00011 0.00218 0.01386 0.01617 -1.07031 D191 0.99182 0.00089 0.00216 0.01878 0.02094 1.01277 D192 1.08234 -0.00037 -0.00505 -0.02378 -0.02914 1.05320 D193 3.12524 -0.00010 -0.00232 -0.00853 -0.01065 3.11460 D194 -1.07964 0.00068 -0.00234 -0.00361 -0.00588 -1.08552 D195 -0.67853 -0.00054 0.00073 -0.00241 -0.00161 -0.68014 D196 -2.81000 -0.00009 0.00039 -0.00234 -0.00177 -2.81178 D197 1.41276 0.00004 -0.00182 -0.00936 -0.01143 1.40133 D198 -0.05555 -0.00060 0.00013 -0.01131 -0.01146 -0.06700 D199 3.06370 -0.00122 -0.00361 -0.01605 -0.02048 3.04322 D200 -2.75396 0.00306 0.00505 0.05378 0.05994 -2.69402 D201 -1.73558 0.00021 -0.00126 0.00439 0.00346 -1.73212 D202 -2.04973 0.00065 0.00175 0.01025 0.01200 -2.03772 D203 -2.46756 0.00084 0.00093 0.01784 0.01938 -2.44819 D204 0.93249 -0.00273 -0.00715 -0.06264 -0.07021 0.86228 D205 0.61835 -0.00230 -0.00413 -0.05677 -0.06167 0.55667 D206 0.20051 -0.00210 -0.00496 -0.04918 -0.05430 0.14621 D207 -1.10951 -0.00004 0.00030 0.00174 0.00203 -1.10749 D208 1.04993 0.00019 0.00008 0.00296 0.00305 1.05298 D209 3.11375 0.00008 0.00024 0.00251 0.00276 3.11651 Item Value Threshold Converged? Maximum Force 0.012048 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.426058 0.001800 NO RMS Displacement 0.098803 0.001200 NO Predicted change in Energy=-1.236728D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:23:10 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.654909 0.105082 1.696485 2 6 0 -3.157359 -1.446612 -0.044805 3 6 0 -4.412426 -0.923775 -0.759256 4 6 0 -4.659356 0.557343 -0.537530 5 6 0 -4.352377 0.917453 0.896383 6 1 0 -5.257034 -1.451258 -0.316850 7 1 0 -3.972844 1.099762 -1.200342 8 1 0 -4.717153 1.853828 1.298983 9 1 0 -3.123783 -2.522500 -0.101427 10 8 0 -3.140537 -1.112255 1.349374 11 8 0 -1.937914 -0.911368 -0.558720 12 8 0 -4.352741 -1.259114 -2.142006 13 1 0 -4.125328 -0.455067 -2.651290 14 8 0 -6.006538 0.811644 -0.917295 15 1 0 -6.197396 1.762789 -0.802791 16 6 0 -3.232171 0.505297 3.092980 17 8 0 -3.775881 -0.103409 4.129098 18 8 0 -2.390136 1.376220 3.211463 19 6 0 -4.768715 -1.145183 3.942559 20 1 0 -5.596799 -0.776230 3.332446 21 1 0 -4.311166 -2.020477 3.479223 22 1 0 -5.127688 -1.393013 4.938777 23 6 0 -0.420667 -0.271915 -2.178467 24 6 0 0.951707 -1.060207 -0.287915 25 6 0 0.941610 -2.450319 -0.929259 26 6 0 -0.455382 -2.695460 -1.560119 27 6 0 -1.303384 -1.430487 -1.744468 28 1 0 -0.028943 -0.465612 -3.177578 29 1 0 1.064409 -3.174536 -0.120083 30 1 0 -0.236054 -3.044447 -2.568877 31 1 0 -2.049993 -1.630346 -2.498849 32 1 0 0.170222 -1.078152 0.465948 33 8 0 0.663496 -0.050622 -1.268881 34 8 0 2.120054 -0.672256 0.395900 35 8 0 1.891574 -2.619494 -1.961589 36 1 0 2.778190 -2.716436 -1.540937 37 8 0 -1.257968 -3.625576 -0.837443 38 1 0 -0.885295 -4.521600 -0.948324 39 6 0 -1.306039 0.957403 -2.293794 40 8 0 -0.956145 1.926674 -1.431461 41 8 0 -2.210281 1.043132 -3.092199 42 6 0 -1.431120 3.266441 -1.703440 43 1 0 -0.778632 3.931740 -1.139557 44 1 0 -1.319718 3.453015 -2.770620 45 1 0 -2.476704 3.408214 -1.422370 46 6 0 3.750019 1.117302 0.178995 47 6 0 5.117801 0.168358 1.913866 48 6 0 4.800321 -1.241595 1.424375 49 6 0 4.441895 -1.236342 -0.051520 50 6 0 3.284442 -0.280100 -0.328209 51 1 0 4.609989 1.419502 -0.412417 52 1 0 3.950446 -1.635601 1.971064 53 1 0 5.305567 -0.881008 -0.622921 54 1 0 3.065784 -0.235565 -1.391413 55 1 0 5.147056 0.199355 2.997931 56 8 0 4.092700 1.090712 1.557369 57 8 0 6.382240 0.481083 1.359832 58 1 0 6.845287 1.121673 1.933167 59 8 0 5.888686 -2.124629 1.661318 60 1 0 6.681140 -1.674820 1.298284 61 8 0 4.102034 -2.559101 -0.449167 62 1 0 4.720791 -3.164309 0.013372 63 6 0 2.621400 2.145430 0.068353 64 8 0 2.621561 2.995348 -0.962074 65 8 0 1.760214 2.211102 0.916393 66 6 0 3.681524 3.053371 -1.947875 67 1 0 4.625575 3.350849 -1.484632 68 1 0 3.791708 2.101677 -2.473862 69 1 0 3.378631 3.818205 -2.660547 70 19 0 -0.643733 1.557770 1.063158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374421 0.0579122 0.0571291 Leave Link 202 at Wed Oct 22 22:23:10 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6002.3840994458 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:23:10 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= 668 RedAO= T EigKep= 9.96D-04 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 643 644 644 645 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:23:12 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:23:12 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.006608 -0.008217 0.015418 Rot= 0.999999 -0.000527 0.001042 0.000982 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= -2771.80694932304 Leave Link 401 at Wed Oct 22 22:23:24 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.94577198763 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.94577198763 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-02 BMatP= 2.01D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-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=3.77D-04 MaxDP=2.30D-02 OVMax= 2.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.77D-04 CP: 1.00D+00 E= -2771.98056188073 Delta-E= -0.034789893103 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98056188073 IErMin= 2 ErrMin= 4.75D-04 ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-04 BMatP= 2.01D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 Coeff-Com: -0.995D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.990D-02 0.101D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=6.91D-03 DE=-3.48D-02 OVMax= 1.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 9.99D-01 1.02D+00 E= -2771.97935730175 Delta-E= 0.001204578988 Rises=F Damp=F DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98056188073 IErMin= 2 ErrMin= 4.75D-04 ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-03 BMatP= 8.82D-04 IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 Coeff-Com: -0.442D-01 0.677D+00 0.367D+00 Coeff-En: 0.000D+00 0.695D+00 0.305D+00 Coeff: -0.107D-01 0.691D+00 0.320D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=5.09D-03 DE= 1.20D-03 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 9.99D-01 1.05D+00 4.82D-01 E= -2771.98142211023 Delta-E= -0.002064808483 Rises=F Damp=F DIIS: error= 8.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98142211023 IErMin= 4 ErrMin= 8.79D-05 ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 8.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.247D+00 0.116D+00 0.657D+00 Coeff: -0.206D-01 0.247D+00 0.116D+00 0.657D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=8.32D-04 DE=-2.06D-03 OVMax= 8.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.06D+00 4.38D-01 6.82D-01 E= -2771.98143764129 Delta-E= -0.000015531059 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98143764129 IErMin= 5 ErrMin= 6.76D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.682D-01 0.246D-01 0.418D+00 0.497D+00 Coeff: -0.692D-02 0.682D-01 0.246D-01 0.418D+00 0.497D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=5.04D-04 DE=-1.55D-05 OVMax= 6.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.06D+00 4.45D-01 7.89D-01 6.32D-01 E= -2771.98144800322 Delta-E= -0.000010361930 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98144800322 IErMin= 6 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.120D-01 0.254D-02 0.152D+00 0.245D+00 0.591D+00 Coeff: -0.167D-02 0.120D-01 0.254D-02 0.152D+00 0.245D+00 0.591D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.38D-04 DE=-1.04D-05 OVMax= 3.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.06D+00 4.46D-01 8.04D-01 6.56D-01 CP: 7.19D-01 E= -2771.98144837156 Delta-E= -0.000000368344 Rises=F Damp=F DIIS: error= 8.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98144837156 IErMin= 7 ErrMin= 8.51D-06 ErrMax= 8.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 6.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-04-0.270D-02-0.193D-02 0.359D-01 0.860D-01 0.375D+00 Coeff-Com: 0.508D+00 Coeff: -0.497D-04-0.270D-02-0.193D-02 0.359D-01 0.860D-01 0.375D+00 Coeff: 0.508D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=6.69D-05 DE=-3.68D-07 OVMax= 1.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 1.06D+00 4.48D-01 8.05D-01 6.63D-01 CP: 7.76D-01 5.40D-01 E= -2771.98144849788 Delta-E= -0.000000126318 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98144849788 IErMin= 8 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.304D-02-0.136D-02 0.345D-02 0.224D-01 0.148D+00 Coeff-Com: 0.292D+00 0.538D+00 Coeff: 0.158D-03-0.304D-02-0.136D-02 0.345D-02 0.224D-01 0.148D+00 Coeff: 0.292D+00 0.538D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.49D-05 DE=-1.26D-07 OVMax= 4.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.06D+00 4.48D-01 8.04D-01 6.68D-01 CP: 7.84D-01 5.98D-01 6.47D-01 E= -2771.98144850902 Delta-E= -0.000000011141 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98144850902 IErMin= 9 ErrMin= 5.44D-07 ErrMax= 5.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-10 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-04-0.122D-02-0.428D-03-0.210D-02 0.207D-02 0.326D-01 Coeff-Com: 0.882D-01 0.264D+00 0.617D+00 Coeff: 0.815D-04-0.122D-02-0.428D-03-0.210D-02 0.207D-02 0.326D-01 Coeff: 0.882D-01 0.264D+00 0.617D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=3.28D-06 DE=-1.11D-08 OVMax= 6.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.91D-08 CP: 1.00D+00 1.06D+00 4.48D-01 8.05D-01 6.68D-01 CP: 7.88D-01 6.11D-01 6.99D-01 7.72D-01 E= -2771.98144850972 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98144850972 IErMin=10 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 8.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.251D-03-0.434D-04-0.138D-02-0.130D-02 0.607D-04 Coeff-Com: 0.115D-01 0.745D-01 0.303D+00 0.614D+00 Coeff: 0.222D-04-0.251D-03-0.434D-04-0.138D-02-0.130D-02 0.607D-04 Coeff: 0.115D-01 0.745D-01 0.303D+00 0.614D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.34D-06 DE=-6.97D-10 OVMax= 2.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.06D+00 4.48D-01 8.05D-01 6.68D-01 CP: 7.88D-01 6.12D-01 7.08D-01 8.22D-01 8.09D-01 E= -2771.98144850971 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.98144850972 IErMin=11 ErrMin= 9.64D-08 ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-05 0.243D-04 0.370D-04-0.483D-03-0.944D-03-0.428D-02 Coeff-Com: -0.566D-02 0.710D-02 0.893D-01 0.356D+00 0.559D+00 Coeff: 0.168D-05 0.243D-04 0.370D-04-0.483D-03-0.944D-03-0.428D-02 Coeff: -0.566D-02 0.710D-02 0.893D-01 0.356D+00 0.559D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.18D-09 MaxDP=6.72D-07 DE= 3.64D-12 OVMax= 1.36D-06 SCF Done: E(RB3LYP) = -2771.98144851 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0071 KE= 2.752500192057D+03 PE=-1.848504379203D+04 EE= 6.958178052018D+03 Leave Link 502 at Wed Oct 22 22:26:39 2014, MaxMem= 1048576000 cpu: 1551.5 (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 Wed Oct 22 22:26:39 2014, MaxMem= 1048576000 cpu: 3.4 (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 Wed Oct 22 22:26:39 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 Wed Oct 22 22:27:34 2014, MaxMem= 1048576000 cpu: 438.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.26773439D+00 1.47028107D+00 9.52322848D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001723532 0.003094837 0.000450997 2 6 0.004637563 0.001535425 -0.003118342 3 6 0.001141681 -0.000146985 -0.007711103 4 6 -0.001676927 0.003849761 0.003239907 5 6 -0.001395270 -0.001957504 -0.002327036 6 1 -0.004628709 -0.003707106 -0.000181507 7 1 0.001332993 0.004870411 -0.001695036 8 1 -0.000008617 0.003449405 0.000037407 9 1 0.000446050 -0.007663212 0.001145552 10 8 0.000141695 -0.006224642 -0.004959416 11 8 -0.001192960 0.004903302 0.008108642 12 8 0.001323739 0.002757753 0.002443402 13 1 -0.001468141 -0.005079852 0.003371736 14 8 0.000295200 0.004454315 0.003238824 15 1 0.002105118 -0.005780741 -0.001387665 16 6 -0.003996413 -0.003947256 -0.012227910 17 8 0.000525459 -0.001349254 0.007621193 18 8 0.004325576 0.003077123 0.006291105 19 6 -0.000139695 0.000795578 -0.001611105 20 1 0.000170140 0.000057736 -0.000233544 21 1 0.000219166 0.000058567 -0.000146964 22 1 0.000968305 0.001195944 0.001533919 23 6 0.005967152 -0.004753427 0.005346505 24 6 0.006270071 -0.001474144 -0.009996095 25 6 0.000093316 -0.000860420 -0.002630679 26 6 -0.003272172 -0.002110090 0.006147218 27 6 -0.001740950 -0.002886388 0.002690325 28 1 0.003637122 -0.001710028 -0.003581695 29 1 0.003331154 -0.003487304 0.002908430 30 1 -0.000583270 -0.004126724 -0.005126890 31 1 -0.006501500 -0.000098708 -0.004201305 32 1 -0.002117055 0.001662250 0.007882030 33 8 -0.001179585 0.006105004 0.001628837 34 8 -0.006377841 -0.002486393 -0.000062092 35 8 0.001246025 0.003483713 0.003298232 36 1 -0.004747439 -0.001292432 -0.002062185 37 8 0.004288211 -0.002692482 -0.001409818 38 1 -0.001500194 0.006229750 0.000051570 39 6 0.001410461 0.002387338 -0.002505328 40 8 0.000286875 0.009182036 -0.003501423 41 8 -0.000824879 0.001667153 -0.001396750 42 6 -0.000239548 0.000403549 -0.007025682 43 1 0.000321671 0.000159207 0.001255829 44 1 -0.001473711 0.003042319 -0.001409515 45 1 -0.000729838 -0.002863474 0.001476449 46 6 -0.005960033 -0.003792183 0.001879597 47 6 -0.000141419 0.002040173 -0.004099923 48 6 0.005130202 -0.001216425 0.002058143 49 6 -0.001621554 -0.004840105 -0.001273341 50 6 -0.001642886 0.002564365 0.001179325 51 1 0.004993446 0.000554663 -0.001871822 52 1 -0.003542965 -0.001572047 0.004397981 53 1 0.003039506 0.000358820 -0.003260182 54 1 -0.000451984 0.000032066 -0.005133797 55 1 0.000078084 0.001317296 0.005400878 56 8 0.004961036 -0.003368134 0.002872864 57 8 0.001883053 0.007161960 0.002242004 58 1 -0.004256931 -0.002790485 -0.004214850 59 8 0.000727736 0.000227079 -0.004167811 60 1 -0.004146456 -0.001831952 0.004489787 61 8 0.005760114 -0.002691961 0.002245596 62 1 -0.003002877 0.004117739 -0.002845475 63 6 0.014811324 -0.001542585 0.001752536 64 8 -0.003696775 0.003073720 -0.005126669 65 8 -0.003833674 0.005991315 -0.001768787 66 6 -0.001287195 -0.001565844 0.002322774 67 1 0.000106281 -0.000172465 0.000322814 68 1 -0.000174024 -0.000416482 0.000327561 69 1 -0.001900066 0.000962043 0.000547047 70 19 -0.002798440 -0.004324486 0.012064725 ------------------------------------------------------------------- Cartesian Forces: Max 0.014811324 RMS 0.003720912 Leave Link 716 at Wed Oct 22 22:27:34 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 0.009754275 RMS 0.002434879 Search for a local minimum. Step number 6 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24349D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 DE= -6.41D-03 DEPred=-1.24D-02 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-01 DXNew= 7.1352D-01 1.9076D+00 Trust test= 5.18D-01 RLast= 6.36D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00437 0.00482 0.00503 0.00609 Eigenvalues --- 0.00654 0.00666 0.00715 0.00772 0.01098 Eigenvalues --- 0.01127 0.01213 0.01268 0.01285 0.01399 Eigenvalues --- 0.01456 0.01510 0.01536 0.01540 0.01543 Eigenvalues --- 0.01549 0.01594 0.01600 0.01617 0.01657 Eigenvalues --- 0.01665 0.01691 0.01716 0.01854 0.02214 Eigenvalues --- 0.02265 0.02315 0.02510 0.02702 0.02881 Eigenvalues --- 0.03043 0.03056 0.03260 0.03424 0.03602 Eigenvalues --- 0.03673 0.03831 0.04121 0.04286 0.04372 Eigenvalues --- 0.04506 0.04630 0.04713 0.04732 0.04866 Eigenvalues --- 0.04967 0.05042 0.05094 0.05149 0.05260 Eigenvalues --- 0.05373 0.05453 0.05626 0.05835 0.05902 Eigenvalues --- 0.06125 0.06194 0.06394 0.06622 0.06657 Eigenvalues --- 0.06790 0.06996 0.07039 0.07135 0.07212 Eigenvalues --- 0.07261 0.07364 0.07440 0.07985 0.08414 Eigenvalues --- 0.08671 0.09080 0.09353 0.10025 0.10103 Eigenvalues --- 0.10239 0.10308 0.10430 0.10773 0.10794 Eigenvalues --- 0.11044 0.11763 0.12262 0.12662 0.13613 Eigenvalues --- 0.13865 0.14763 0.14941 0.15741 0.15834 Eigenvalues --- 0.15949 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.16197 0.16454 Eigenvalues --- 0.16999 0.17277 0.17831 0.17964 0.18362 Eigenvalues --- 0.18817 0.18968 0.19644 0.20036 0.20086 Eigenvalues --- 0.20440 0.20941 0.21676 0.21997 0.22401 Eigenvalues --- 0.23285 0.23732 0.24372 0.24696 0.24881 Eigenvalues --- 0.24971 0.24995 0.25114 0.25378 0.25981 Eigenvalues --- 0.26314 0.26464 0.26732 0.26859 0.26893 Eigenvalues --- 0.27020 0.27716 0.28651 0.29928 0.31220 Eigenvalues --- 0.31266 0.31422 0.31480 0.31573 0.31606 Eigenvalues --- 0.31708 0.31749 0.31794 0.31833 0.31897 Eigenvalues --- 0.31967 0.32108 0.32154 0.32830 0.33877 Eigenvalues --- 0.34001 0.34071 0.34102 0.34135 0.34150 Eigenvalues --- 0.34202 0.34231 0.34402 0.34411 0.34877 Eigenvalues --- 0.37087 0.39614 0.39877 0.40022 0.41209 Eigenvalues --- 0.41667 0.42351 0.42822 0.43531 0.43752 Eigenvalues --- 0.43786 0.43889 0.44281 0.44493 0.44969 Eigenvalues --- 0.45310 0.45381 0.45739 0.46001 0.47870 Eigenvalues --- 0.53887 0.54483 0.55221 0.56338 0.57578 Eigenvalues --- 0.57724 0.57745 0.58131 0.58156 0.58244 Eigenvalues --- 0.77353 0.97555 0.99711 7.92478 RFO step: Lambda=-1.25932149D-02 EMin= 2.93731303D-03 Quartic linear search produced a step of -0.16542. Iteration 1 RMS(Cart)= 0.09981559 RMS(Int)= 0.00163551 Iteration 2 RMS(Cart)= 0.00438904 RMS(Int)= 0.00016091 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00016088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016088 ITry= 1 IFail=0 DXMaxC= 4.71D-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 2.52586 0.00156 0.00034 0.00308 0.00355 2.52941 R2 2.58207 0.00379 0.00015 0.00633 0.00652 2.58859 R3 2.85910 0.00170 -0.00216 0.00796 0.00580 2.86490 R4 2.90243 0.00245 0.00207 0.00419 0.00615 2.90858 R5 2.03694 0.00760 0.00244 0.01832 0.02076 2.05770 R6 2.70951 -0.00474 -0.00046 -0.00710 -0.00765 2.70186 R7 2.69751 -0.00195 -0.00027 0.00107 0.00080 2.69830 R8 2.86831 0.00782 0.00182 0.02374 0.02551 2.89382 R9 2.05913 0.00531 0.00171 0.01315 0.01486 2.07399 R10 2.69113 -0.00511 -0.00169 -0.00745 -0.00914 2.68199 R11 2.85344 -0.00120 -0.00040 -0.00134 -0.00164 2.85179 R12 2.07426 0.00426 0.00172 0.01083 0.01255 2.08680 R13 2.68832 -0.00300 -0.00064 -0.00539 -0.00603 2.68229 R14 2.04575 0.00300 0.00097 0.00723 0.00820 2.05395 R15 2.72417 0.00032 -0.00210 0.00546 0.00336 2.72753 R16 1.84921 -0.00627 -0.00173 -0.00810 -0.00983 1.83938 R17 1.84596 -0.00620 -0.00169 -0.00798 -0.00967 1.83629 R18 2.49249 0.00456 0.00376 0.00579 0.00955 2.50205 R19 2.30017 0.00581 -0.00017 0.00781 0.00764 2.30781 R20 2.74226 -0.00229 -0.00302 0.00129 -0.00173 2.74053 R21 2.06499 0.00002 0.00036 -0.00054 -0.00018 2.06481 R22 2.06160 0.00011 0.00050 -0.00042 0.00008 2.06168 R23 2.05514 0.00081 0.00051 0.00166 0.00217 2.05731 R24 2.87203 0.00941 0.00366 0.02608 0.02978 2.90181 R25 2.06075 0.00489 0.00188 0.01159 0.01347 2.07421 R26 2.70682 -0.00054 -0.00110 -0.00325 -0.00422 2.70259 R27 2.87114 0.00913 -0.00015 0.02717 0.02717 2.89832 R28 2.89309 0.00231 0.00144 0.00488 0.00622 2.89931 R29 2.05220 0.00697 0.00249 0.01661 0.01910 2.07131 R30 2.71531 0.00196 -0.00135 0.00209 0.00108 2.71639 R31 2.66119 -0.00338 -0.00008 -0.01137 -0.01154 2.64965 R32 2.93344 0.00114 0.00147 0.00690 0.00822 2.94166 R33 2.06520 0.00484 0.00154 0.01179 0.01333 2.07853 R34 2.67031 -0.00352 -0.00038 -0.00508 -0.00547 2.66484 R35 2.89890 0.00150 0.00216 0.00557 0.00769 2.90659 R36 2.05927 0.00595 0.00196 0.01488 0.01684 2.07611 R37 2.69345 -0.00457 -0.00108 -0.00776 -0.00884 2.68461 R38 2.04096 0.00745 0.00252 0.01811 0.02063 2.06159 R39 2.69504 0.00184 -0.00015 0.00330 0.00292 2.69797 R40 1.86350 -0.00502 -0.00199 -0.00567 -0.00766 1.85584 R41 1.84579 -0.00629 -0.00173 -0.00803 -0.00977 1.83602 R42 2.53923 0.00419 0.00472 0.00498 0.00997 2.54920 R43 2.28528 0.00166 -0.00005 0.00201 0.00195 2.28724 R44 6.56478 0.00044 -0.02744 0.07390 0.04611 6.61089 R45 2.73492 -0.00189 -0.00018 0.00036 0.00033 2.73525 R46 4.80184 0.00368 -0.04010 0.14069 0.10098 4.90283 R47 2.05826 0.00094 0.00061 0.00174 0.00235 2.06062 R48 2.05806 0.00175 0.00035 0.00414 0.00449 2.06256 R49 2.06348 0.00071 0.00023 0.00167 0.00190 2.06537 R50 6.32243 0.00639 -0.02420 0.15212 0.12775 6.45017 R51 2.94382 0.00244 -0.00070 0.00856 0.00768 2.95150 R52 2.05333 0.00513 0.00238 0.01155 0.01392 2.06725 R53 2.68451 0.00163 0.00006 0.00361 0.00367 2.68818 R54 2.89262 0.00325 -0.00149 0.01331 0.01172 2.90434 R55 2.88353 0.00485 0.00182 0.01483 0.01663 2.90015 R56 2.05017 0.00543 0.00195 0.01322 0.01517 2.06534 R57 2.69156 -0.00579 -0.00016 -0.01058 -0.01075 2.68081 R58 2.67485 -0.00038 -0.00134 0.00251 0.00117 2.67602 R59 2.87012 0.00725 0.00181 0.02149 0.02330 2.89342 R60 2.04963 0.00556 0.00195 0.01360 0.01554 2.06518 R61 2.68609 -0.00157 -0.00174 -0.00033 -0.00207 2.68402 R62 2.88495 0.00573 0.00309 0.00720 0.01031 2.89526 R63 2.06896 0.00422 0.00160 0.01045 0.01205 2.08101 R64 2.68801 -0.00182 -0.00093 -0.00110 -0.00203 2.68598 R65 2.05294 0.00512 0.00192 0.01245 0.01438 2.06732 R66 1.84525 -0.00632 -0.00176 -0.00823 -0.00999 1.83526 R67 1.85357 -0.00585 -0.00185 -0.00729 -0.00915 1.84443 R68 1.85451 -0.00577 -0.00199 -0.00721 -0.00920 1.84531 R69 2.52414 0.00245 0.00288 0.00269 0.00557 2.52971 R70 2.28737 0.00257 0.00039 0.00741 0.00807 2.29544 R71 6.54513 0.00375 -0.02050 0.07042 0.04974 6.59487 R72 2.73762 -0.00482 -0.00243 -0.00551 -0.00794 2.72968 R73 4.71574 0.00046 -0.03766 0.09409 0.05681 4.77255 R74 2.06519 0.00018 0.00033 -0.00003 0.00031 2.06549 R75 2.06536 0.00019 0.00034 0.00004 0.00038 2.06574 R76 2.05678 0.00085 0.00043 0.00186 0.00229 2.05907 A1 2.19673 0.00004 0.00031 -0.00222 -0.00238 2.19435 A2 2.13832 0.00220 -0.00019 0.00739 0.00685 2.14517 A3 1.94439 -0.00235 0.00005 -0.00950 -0.00976 1.93463 A4 1.91856 0.00060 0.00273 0.00247 0.00525 1.92381 A5 1.96331 0.00114 0.00090 -0.01067 -0.01017 1.95315 A6 1.98555 0.00052 -0.00064 0.00090 0.00044 1.98599 A7 1.85821 -0.00113 -0.00141 -0.00577 -0.00703 1.85118 A8 1.90577 0.00173 0.00491 0.00253 0.00740 1.91317 A9 1.82617 -0.00306 -0.00695 0.01050 0.00368 1.82985 A10 1.97922 -0.00250 -0.00129 -0.00925 -0.01079 1.96842 A11 1.85432 0.00083 0.00184 0.00270 0.00460 1.85892 A12 1.91480 -0.00071 -0.00170 -0.00366 -0.00519 1.90961 A13 1.86185 0.00121 0.00331 0.00212 0.00545 1.86731 A14 1.95890 0.00300 0.00274 0.01313 0.01599 1.97490 A15 1.88885 -0.00190 -0.00508 -0.00538 -0.01053 1.87832 A16 1.91597 0.00117 -0.00033 0.00571 0.00522 1.92119 A17 1.86737 0.00146 0.00335 0.00788 0.01131 1.87869 A18 1.86450 -0.00076 0.00000 -0.00188 -0.00183 1.86266 A19 1.90543 -0.00161 0.00063 -0.00866 -0.00805 1.89738 A20 1.98602 -0.00012 -0.00216 -0.00183 -0.00391 1.98212 A21 1.92064 0.00002 -0.00120 -0.00027 -0.00153 1.91910 A22 2.12890 -0.00095 0.00008 -0.00161 -0.00162 2.12728 A23 2.07021 0.00120 0.00178 0.00168 0.00343 2.07365 A24 2.08397 -0.00024 -0.00188 0.00019 -0.00171 2.08225 A25 2.03796 0.00090 0.00044 -0.00391 -0.00400 2.03397 A26 2.13783 -0.00963 -0.00562 -0.03198 -0.03761 2.10022 A27 1.89821 -0.00024 0.00123 -0.00127 -0.00004 1.89817 A28 1.90476 -0.00122 -0.00049 -0.00449 -0.00497 1.89979 A29 2.08039 0.00623 0.00214 0.01458 0.01653 2.09691 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-0.03367 -0.02691 -2.82377 D127 -0.74275 -0.00006 0.00782 -0.02693 -0.01967 -0.76241 D128 1.36308 0.00123 0.00929 -0.02541 -0.01644 1.34664 D129 -2.55108 0.00055 -0.00250 -0.00006 -0.00255 -2.55363 D130 -0.96676 -0.00155 0.00144 -0.03857 -0.03710 -1.00386 D131 -0.76693 -0.00004 -0.00179 -0.02431 -0.02616 -0.79308 D132 -0.72937 0.00093 -0.00368 0.02058 0.01707 -0.71230 D133 0.85495 -0.00118 0.00027 -0.01793 -0.01748 0.83747 D134 1.05478 0.00033 -0.00296 -0.00367 -0.00654 1.04825 D135 1.79973 -0.00029 -0.00082 -0.00992 -0.01067 1.78906 D136 -2.89914 -0.00239 0.00313 -0.04843 -0.04521 -2.94435 D137 -2.69930 -0.00088 -0.00010 -0.03417 -0.03427 -2.73357 D138 -3.09854 -0.00021 0.00121 -0.02385 -0.02253 -3.12107 D139 1.10260 0.00008 0.00143 -0.01438 -0.01290 1.08970 D140 -0.98999 0.00009 0.00248 -0.01068 -0.00816 -0.99815 D141 1.06991 0.00013 0.00118 -0.00892 -0.00765 1.06226 D142 -1.01213 0.00042 0.00140 0.00055 0.00197 -1.01016 D143 -3.10472 0.00043 0.00245 0.00426 0.00671 -3.09800 D144 -0.97235 0.00027 0.00078 -0.02620 -0.02541 -0.99777 D145 -3.05440 0.00056 0.00101 -0.01673 -0.01579 -3.07019 D146 1.13620 0.00057 0.00206 -0.01303 -0.01105 1.12515 D147 1.01392 0.00048 -0.00492 0.01901 0.01412 1.02804 D148 -1.08009 0.00219 -0.00650 0.04001 0.03347 -1.04662 D149 3.11749 0.00364 -0.00379 0.04346 0.03945 -3.12624 D150 -1.75090 0.00302 -0.00339 0.07781 0.07482 -1.67608 D151 1.42215 0.00150 -0.00472 0.03364 0.02875 1.45090 D152 0.79509 0.00122 0.00757 0.00810 0.01586 0.81095 D153 0.34490 0.00246 -0.00246 0.06847 0.06627 0.41117 D154 -2.76523 0.00094 -0.00379 0.02430 0.02020 -2.74503 D155 2.89089 0.00066 0.00849 -0.00124 0.00731 2.89821 D156 2.41980 0.00126 -0.00543 0.06334 0.05820 2.47800 D157 -0.69033 -0.00026 -0.00676 0.01917 0.01213 -0.67821 D158 -1.31740 -0.00054 0.00553 -0.00637 -0.00076 -1.31816 D159 2.91306 0.00043 -0.00508 0.02691 0.02176 2.93482 D160 0.83560 -0.00057 -0.00814 0.03041 0.02219 0.85779 D161 -1.22371 0.00018 -0.00213 0.02876 0.02656 -1.19716 D162 0.88914 -0.00004 -0.00350 0.02986 0.02638 0.91552 D163 -1.18832 -0.00105 -0.00657 0.03336 0.02681 -1.16151 D164 3.03555 -0.00030 -0.00055 0.03171 0.03117 3.06673 D165 -1.27227 0.00316 0.00135 0.04136 0.04281 -1.22946 D166 2.93345 0.00216 -0.00171 0.04486 0.04324 2.97669 D167 0.87415 0.00290 0.00430 0.04322 0.04760 0.92174 D168 -0.93022 -0.00016 0.00576 -0.03045 -0.02475 -0.95497 D169 -3.01826 -0.00092 0.00497 -0.03203 -0.02708 -3.04534 D170 1.14639 0.00211 0.00595 -0.02515 -0.01911 1.12728 D171 -2.65868 -0.00157 0.00365 -0.04760 -0.04409 -2.70277 D172 -0.56659 0.00119 0.00839 -0.02880 -0.02043 -0.58702 D173 1.48631 -0.00275 0.00260 -0.03670 -0.03395 1.45236 D174 -0.97340 0.00016 0.00213 -0.01808 -0.01585 -0.98925 D175 1.08627 0.00024 0.00447 -0.02208 -0.01756 1.06871 D176 -3.10079 -0.00113 0.00319 -0.02590 -0.02266 -3.12345 D177 1.12357 0.00012 0.00362 -0.02650 -0.02285 1.10072 D178 -3.09995 0.00020 0.00596 -0.03050 -0.02456 -3.12451 D179 -1.00383 -0.00117 0.00468 -0.03433 -0.02966 -1.03348 D180 -3.12990 -0.00109 0.00052 -0.03109 -0.03051 3.12277 D181 -1.07024 -0.00101 0.00286 -0.03509 -0.03222 -1.10246 D182 1.02589 -0.00238 0.00158 -0.03891 -0.03732 0.98856 D183 -0.88050 0.00198 -0.00922 0.05787 0.04863 -0.83187 D184 1.27375 0.00077 -0.00760 0.05628 0.04865 1.32240 D185 -2.96935 0.00176 -0.00618 0.05694 0.05082 -2.91854 D186 -1.05808 -0.00065 0.00268 -0.01155 -0.00882 -1.06689 D187 1.00332 0.00019 -0.00038 -0.00023 -0.00065 1.00267 D188 3.08639 -0.00047 -0.00117 -0.00283 -0.00404 3.08235 D189 -3.13170 -0.00095 0.00038 -0.00983 -0.00937 -3.14107 D190 -1.07031 -0.00011 -0.00268 0.00148 -0.00120 -1.07151 D191 1.01277 -0.00077 -0.00346 -0.00111 -0.00459 1.00817 D192 1.05320 -0.00009 0.00482 -0.00515 -0.00027 1.05293 D193 3.11460 0.00075 0.00176 0.00616 0.00790 3.12250 D194 -1.08552 0.00009 0.00097 0.00357 0.00451 -1.08101 D195 -0.68014 -0.00022 0.00027 -0.01020 -0.00993 -0.69007 D196 -2.81178 -0.00032 0.00029 -0.01152 -0.01126 -2.82303 D197 1.40133 -0.00042 0.00189 -0.00932 -0.00740 1.39393 D198 -0.06700 -0.00062 0.00190 -0.02279 -0.02076 -0.08777 D199 3.04322 0.00114 0.00339 0.02169 0.02487 3.06808 D200 -2.69402 0.00092 -0.00992 0.04435 0.03451 -2.65951 D201 -1.73212 0.00056 -0.00057 -0.00187 -0.00282 -1.73493 D202 -2.03772 -0.00125 -0.00199 -0.01093 -0.01298 -2.05070 D203 -2.44819 0.00020 -0.00321 0.00815 0.00498 -2.44321 D204 0.86228 0.00104 0.01161 -0.06300 -0.05121 0.81107 D205 0.55667 -0.00077 0.01020 -0.07206 -0.06138 0.49530 D206 0.14621 0.00068 0.00898 -0.05298 -0.04341 0.10279 D207 -1.10749 -0.00020 -0.00034 0.00087 0.00054 -1.10695 D208 1.05298 0.00034 -0.00050 0.00417 0.00365 1.05663 D209 3.11651 0.00002 -0.00046 0.00233 0.00187 3.11838 Item Value Threshold Converged? Maximum Force 0.009754 0.000450 NO RMS Force 0.002435 0.000300 NO Maximum Displacement 0.470525 0.001800 NO RMS Displacement 0.100535 0.001200 NO Predicted change in Energy=-8.591084D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:27:34 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694324 -0.033740 1.718604 2 6 0 -3.176681 -1.484956 -0.097085 3 6 0 -4.440315 -0.948012 -0.792731 4 6 0 -4.702467 0.529630 -0.488011 5 6 0 -4.382148 0.825372 0.956747 6 1 0 -5.286331 -1.514833 -0.383468 7 1 0 -4.031313 1.127761 -1.129296 8 1 0 -4.714795 1.763095 1.394221 9 1 0 -3.110577 -2.565092 -0.217950 10 8 0 -3.200931 -1.245286 1.312237 11 8 0 -1.967011 -0.876905 -0.550753 12 8 0 -4.368374 -1.226978 -2.182430 13 1 0 -4.150092 -0.404960 -2.655783 14 8 0 -6.055666 0.783928 -0.832828 15 1 0 -6.247339 1.724148 -0.679573 16 6 0 -3.193620 0.314628 3.106521 17 8 0 -3.699128 -0.294280 4.168000 18 8 0 -2.287830 1.127229 3.209733 19 6 0 -4.764230 -1.270617 4.043610 20 1 0 -5.614521 -0.840645 3.508808 21 1 0 -4.397503 -2.161988 3.532501 22 1 0 -5.049447 -1.509609 5.066726 23 6 0 -0.395676 -0.197387 -2.166281 24 6 0 0.939272 -1.010182 -0.274692 25 6 0 0.923621 -2.393108 -0.938919 26 6 0 -0.481508 -2.631934 -1.564836 27 6 0 -1.316186 -1.353037 -1.747821 28 1 0 0.026210 -0.421126 -3.154581 29 1 0 1.070861 -3.138559 -0.143665 30 1 0 -0.269881 -2.992931 -2.580654 31 1 0 -2.070444 -1.535972 -2.514497 32 1 0 0.157342 -1.024364 0.493287 33 8 0 0.665906 0.024774 -1.234067 34 8 0 2.103589 -0.649542 0.418332 35 8 0 1.861745 -2.524489 -1.983550 36 1 0 2.746043 -2.650280 -1.575327 37 8 0 -1.281406 -3.553409 -0.837335 38 1 0 -0.908167 -4.443009 -0.952533 39 6 0 -1.248765 1.063940 -2.349584 40 8 0 -0.900125 2.078222 -1.531404 41 8 0 -2.132985 1.135044 -3.173026 42 6 0 -1.407731 3.395848 -1.849614 43 1 0 -0.767957 4.086462 -1.299356 44 1 0 -1.309482 3.565091 -2.923384 45 1 0 -2.456374 3.513287 -1.564844 46 6 0 3.779268 1.118960 0.182072 47 6 0 5.115882 0.200103 1.951077 48 6 0 4.755140 -1.225805 1.512965 49 6 0 4.418586 -1.257713 0.019621 50 6 0 3.281785 -0.281230 -0.298977 51 1 0 4.666738 1.366705 -0.407614 52 1 0 3.877085 -1.565304 2.068002 53 1 0 5.301708 -0.934294 -0.553256 54 1 0 3.080464 -0.258415 -1.374028 55 1 0 5.153748 0.278796 3.040512 56 8 0 4.108550 1.121759 1.565957 57 8 0 6.372951 0.493427 1.368801 58 1 0 6.825122 1.170773 1.897880 59 8 0 5.792563 -2.152323 1.800419 60 1 0 6.615700 -1.738791 1.477821 61 8 0 4.065185 -2.582306 -0.355646 62 1 0 4.673375 -3.175602 0.125658 63 6 0 2.699383 2.200611 0.020930 64 8 0 2.708544 2.972586 -1.072683 65 8 0 1.829947 2.361825 0.853740 66 6 0 3.742752 2.925395 -2.080019 67 1 0 4.707045 3.223327 -1.660438 68 1 0 3.807068 1.935981 -2.540332 69 1 0 3.436583 3.652135 -2.831926 70 19 0 -0.610665 1.735150 1.023935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1343242 0.0576928 0.0568286 Leave Link 202 at Wed Oct 22 22:27:34 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5969.6831124031 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:27:34 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:27:36 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:27:36 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.009008 0.019513 -0.004133 Rot= 0.999997 -0.002376 0.000488 -0.000589 Ang= -0.29 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= -2771.81172701650 Leave Link 401 at Wed Oct 22 22:27:48 2014, MaxMem= 1048576000 cpu: 95.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.95021354397 DIIS: error= 2.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95021354397 IErMin= 1 ErrMin= 2.99D-03 ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-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=3.90D-04 MaxDP=2.28D-02 OVMax= 2.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.90D-04 CP: 9.99D-01 E= -2771.98839949803 Delta-E= -0.038185954061 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98839949803 IErMin= 2 ErrMin= 4.93D-04 ErrMax= 4.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-04 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.93D-03 Coeff-Com: -0.742D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.738D-02 0.101D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=9.32D-03 DE=-3.82D-02 OVMax= 2.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 9.99D-01 1.00D+00 E= -2771.98740856390 Delta-E= 0.000990934135 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98839949803 IErMin= 2 ErrMin= 4.93D-04 ErrMax= 8.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 9.50D-04 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: -0.446D-01 0.653D+00 0.391D+00 Coeff-En: 0.000D+00 0.661D+00 0.339D+00 Coeff: -0.112D-01 0.659D+00 0.352D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=6.63D-03 DE= 9.91D-04 OVMax= 1.45D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 9.99D-01 1.05D+00 4.66D-01 E= -2771.98941095287 Delta-E= -0.002002388977 Rises=F Damp=F DIIS: error= 9.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98941095287 IErMin= 4 ErrMin= 9.15D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 9.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.254D+00 0.156D+00 0.611D+00 Coeff: -0.217D-01 0.254D+00 0.156D+00 0.611D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.31D-03 DE=-2.00D-03 OVMax= 2.20D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 9.99D-01 1.05D+00 4.53D-01 7.25D-01 E= -2771.98943375826 Delta-E= -0.000022805390 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98943375826 IErMin= 5 ErrMin= 5.60D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 3.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-02 0.644D-01 0.404D-01 0.378D+00 0.524D+00 Coeff: -0.681D-02 0.644D-01 0.404D-01 0.378D+00 0.524D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=4.20D-04 DE=-2.28D-05 OVMax= 9.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 9.99D-01 1.06D+00 4.53D-01 8.24D-01 6.62D-01 E= -2771.98944380544 Delta-E= -0.000010047181 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98944380544 IErMin= 6 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-07 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.576D-02 0.482D-02 0.132D+00 0.276D+00 0.582D+00 Coeff: -0.121D-02 0.576D-02 0.482D-02 0.132D+00 0.276D+00 0.582D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.13D-04 DE=-1.00D-05 OVMax= 2.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 9.99D-01 1.06D+00 4.56D-01 8.40D-01 6.98D-01 CP: 7.36D-01 E= -2771.98944444087 Delta-E= -0.000000635422 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98944444087 IErMin= 7 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 9.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.505D-02-0.223D-02 0.306D-01 0.989D-01 0.347D+00 Coeff-Com: 0.531D+00 Coeff: 0.129D-03-0.505D-02-0.223D-02 0.306D-01 0.989D-01 0.347D+00 Coeff: 0.531D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=6.47D-05 DE=-6.35D-07 OVMax= 1.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.76D-07 CP: 9.99D-01 1.06D+00 4.57D-01 8.43D-01 7.16D-01 CP: 7.78D-01 6.68D-01 E= -2771.98944455059 Delta-E= -0.000000109723 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98944455059 IErMin= 8 ErrMin= 5.41D-06 ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.457D-02-0.241D-02-0.166D-02 0.203D-01 0.134D+00 Coeff-Com: 0.347D+00 0.507D+00 Coeff: 0.299D-03-0.457D-02-0.241D-02-0.166D-02 0.203D-01 0.134D+00 Coeff: 0.347D+00 0.507D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=2.52D-05 DE=-1.10D-07 OVMax= 5.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 9.99D-01 1.06D+00 4.57D-01 8.44D-01 7.19D-01 CP: 8.00D-01 7.32D-01 6.50D-01 E= -2771.98944457560 Delta-E= -0.000000025007 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98944457560 IErMin= 9 ErrMin= 9.38D-07 ErrMax= 9.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.146D-02-0.822D-03-0.398D-02-0.191D-02 0.202D-01 Coeff-Com: 0.915D-01 0.224D+00 0.673D+00 Coeff: 0.116D-03-0.146D-02-0.822D-03-0.398D-02-0.191D-02 0.202D-01 Coeff: 0.915D-01 0.224D+00 0.673D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=4.84D-06 DE=-2.50D-08 OVMax= 9.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 9.99D-01 1.06D+00 4.57D-01 8.44D-01 7.19D-01 CP: 8.06D-01 7.52D-01 7.13D-01 8.45D-01 E= -2771.98944457662 Delta-E= -0.000000001019 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98944457662 IErMin=10 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04-0.159D-03-0.108D-03-0.184D-02-0.349D-02-0.654D-02 Coeff-Com: 0.436D-02 0.557D-01 0.365D+00 0.587D+00 Coeff: 0.217D-04-0.159D-03-0.108D-03-0.184D-02-0.349D-02-0.654D-02 Coeff: 0.436D-02 0.557D-01 0.365D+00 0.587D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=2.23D-06 DE=-1.02D-09 OVMax= 4.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 9.99D-01 1.06D+00 4.57D-01 8.44D-01 7.20D-01 CP: 8.07D-01 7.55D-01 7.25D-01 9.21D-01 7.14D-01 E= -2771.98944457698 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98944457698 IErMin=11 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-06 0.853D-04 0.374D-04-0.664D-03-0.194D-02-0.684D-02 Coeff-Com: -0.910D-02 0.736D-02 0.150D+00 0.379D+00 0.482D+00 Coeff: -0.538D-06 0.853D-04 0.374D-04-0.664D-03-0.194D-02-0.684D-02 Coeff: -0.910D-02 0.736D-02 0.150D+00 0.379D+00 0.482D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.01D-06 DE=-3.62D-10 OVMax= 2.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.48D-09 CP: 9.99D-01 1.06D+00 4.57D-01 8.45D-01 7.20D-01 CP: 8.07D-01 7.56D-01 7.30D-01 9.36D-01 7.67D-01 CP: 5.84D-01 E= -2771.98944457706 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.98944457706 IErMin=12 ErrMin= 4.97D-08 ErrMax= 4.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-05 0.770D-04 0.397D-04-0.156D-03-0.710D-03-0.335D-02 Coeff-Com: -0.629D-02-0.329D-02 0.402D-01 0.148D+00 0.290D+00 0.535D+00 Coeff: -0.347D-05 0.770D-04 0.397D-04-0.156D-03-0.710D-03-0.335D-02 Coeff: -0.629D-02-0.329D-02 0.402D-01 0.148D+00 0.290D+00 0.535D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=4.15D-07 DE=-8.19D-11 OVMax= 6.08D-07 SCF Done: E(RB3LYP) = -2771.98944458 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0072 KE= 2.752148700586D+03 PE=-1.841970455924D+04 EE= 6.925883301670D+03 Leave Link 502 at Wed Oct 22 22:31:14 2014, MaxMem= 1048576000 cpu: 1644.3 (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 Wed Oct 22 22:31:15 2014, MaxMem= 1048576000 cpu: 3.6 (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 Wed Oct 22 22:31:15 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 Wed Oct 22 22:32:09 2014, MaxMem= 1048576000 cpu: 429.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.24232664D+00 1.60289825D+00 1.22665124D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089093 0.004104510 -0.000045361 2 6 0.000058455 -0.003062241 -0.000742447 3 6 0.000231594 0.001162658 -0.001173180 4 6 0.000328787 -0.000754317 0.000104164 5 6 -0.000416461 -0.002389016 0.000634127 6 1 -0.000254761 0.000056077 -0.000664407 7 1 0.000169279 0.001555728 -0.000548461 8 1 0.000494061 0.000648367 -0.000800937 9 1 0.000022406 0.001131726 0.000586806 10 8 -0.001570071 -0.002869149 -0.001419400 11 8 0.000775895 0.005420127 0.002050507 12 8 0.000163281 0.001666933 0.001169648 13 1 -0.000530626 -0.001561728 0.000321817 14 8 -0.000215064 0.000834144 0.001359254 15 1 0.000375711 -0.001209832 -0.000887560 16 6 0.001174887 -0.003374713 -0.006326030 17 8 0.001436595 0.001218059 0.002663225 18 8 -0.000721573 0.000395909 0.002315983 19 6 0.000682063 0.001991163 -0.001407871 20 1 -0.000058178 -0.000225541 -0.000303487 21 1 0.000084752 -0.000290312 -0.000331409 22 1 0.000359965 0.000188644 0.000183451 23 6 -0.000638421 -0.002256500 0.002853202 24 6 0.000059885 -0.002160562 -0.002186519 25 6 -0.003107449 -0.000539053 0.000656009 26 6 0.000583280 -0.001259238 -0.001058588 27 6 -0.002741794 -0.001132035 0.000330753 28 1 0.001036173 -0.001029320 0.000267634 29 1 0.001811970 0.000180222 -0.000482182 30 1 -0.001064543 -0.001812514 0.000023511 31 1 0.000307707 0.001634710 -0.000428177 32 1 0.000871420 0.000476048 0.001643720 33 8 -0.003697648 0.003701236 0.002828883 34 8 -0.001498557 0.001684398 0.000183667 35 8 0.003481842 0.002408547 0.000862117 36 1 -0.002271063 -0.002174109 -0.000416318 37 8 0.003289364 -0.000912247 -0.000658585 38 1 -0.000375617 0.001311626 0.000151688 39 6 -0.000093181 0.000227931 -0.002979320 40 8 0.001743718 0.001879793 -0.002715558 41 8 0.000463361 0.000028299 0.000789367 42 6 0.000351076 0.000506751 -0.005689295 43 1 -0.000756547 0.000565708 0.000240895 44 1 -0.000894673 0.001258838 0.000121315 45 1 -0.000130242 -0.002235282 0.001143658 46 6 -0.003226850 -0.000296937 0.000761857 47 6 -0.000176068 0.000202297 -0.001522913 48 6 0.001045892 -0.000271146 0.001205448 49 6 0.001807931 -0.001642677 -0.000136406 50 6 -0.000426919 0.001414877 -0.000900710 51 1 0.000982554 0.000384556 0.000185847 52 1 0.000077012 0.001183642 0.000664305 53 1 0.000277614 -0.000205195 -0.000035435 54 1 0.000218332 0.000198948 0.000073604 55 1 0.000416214 -0.000119852 0.000262994 56 8 -0.000700541 -0.001321199 0.000910996 57 8 -0.000158674 -0.001325650 0.000839341 58 1 -0.001601461 0.000077748 -0.001049858 59 8 -0.000240431 0.001512111 -0.002680293 60 1 -0.000238756 -0.000547105 0.001927991 61 8 0.000301365 0.001161960 0.000022988 62 1 -0.000797115 0.000524136 -0.000934762 63 6 0.005027863 -0.003404212 0.000309767 64 8 -0.002319510 0.000888254 -0.001134247 65 8 0.002569047 0.002297292 -0.002965493 66 6 -0.001372140 -0.000500362 0.001778715 67 1 0.000314527 -0.000221601 -0.000118215 68 1 0.000213822 -0.000138347 0.000070489 69 1 -0.000189048 0.000139687 0.000140119 70 19 -0.002214812 -0.004981668 0.010103566 ------------------------------------------------------------------- Cartesian Forces: Max 0.010103566 RMS 0.001756447 Leave Link 716 at Wed Oct 22 22:32:09 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 0.015820474 RMS 0.001809799 Search for a local minimum. Step number 7 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18098D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.00D-03 DEPred=-8.59D-03 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.2000D+00 1.5290D+00 Trust test= 9.31D-01 RLast= 5.10D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00456 0.00481 0.00527 0.00617 Eigenvalues --- 0.00641 0.00666 0.00715 0.00795 0.01038 Eigenvalues --- 0.01152 0.01236 0.01256 0.01304 0.01418 Eigenvalues --- 0.01457 0.01511 0.01536 0.01539 0.01543 Eigenvalues --- 0.01547 0.01580 0.01594 0.01601 0.01629 Eigenvalues --- 0.01666 0.01684 0.01717 0.01896 0.02222 Eigenvalues --- 0.02265 0.02317 0.02535 0.02725 0.02817 Eigenvalues --- 0.03019 0.03076 0.03331 0.03473 0.03612 Eigenvalues --- 0.03686 0.03846 0.04143 0.04305 0.04365 Eigenvalues --- 0.04520 0.04635 0.04679 0.04746 0.04864 Eigenvalues --- 0.04961 0.05022 0.05065 0.05139 0.05229 Eigenvalues --- 0.05341 0.05438 0.05640 0.05887 0.05917 Eigenvalues --- 0.06132 0.06190 0.06320 0.06614 0.06618 Eigenvalues --- 0.06790 0.06984 0.07008 0.07104 0.07168 Eigenvalues --- 0.07241 0.07420 0.07524 0.08029 0.08433 Eigenvalues --- 0.08701 0.09168 0.09235 0.09967 0.10107 Eigenvalues --- 0.10198 0.10309 0.10384 0.10839 0.10860 Eigenvalues --- 0.10992 0.11762 0.12136 0.12497 0.13662 Eigenvalues --- 0.13830 0.14789 0.14980 0.15396 0.15751 Eigenvalues --- 0.15848 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16028 0.16196 0.16392 Eigenvalues --- 0.17032 0.17213 0.17922 0.18028 0.18280 Eigenvalues --- 0.18810 0.19143 0.19718 0.20030 0.20172 Eigenvalues --- 0.20428 0.20988 0.21581 0.22134 0.22374 Eigenvalues --- 0.22609 0.23585 0.24314 0.24603 0.24881 Eigenvalues --- 0.24955 0.25022 0.25232 0.25306 0.25929 Eigenvalues --- 0.26397 0.26488 0.26562 0.26847 0.26864 Eigenvalues --- 0.26990 0.27763 0.28845 0.30362 0.31197 Eigenvalues --- 0.31265 0.31407 0.31486 0.31567 0.31615 Eigenvalues --- 0.31704 0.31755 0.31800 0.31838 0.31940 Eigenvalues --- 0.32007 0.32102 0.32182 0.33833 0.33998 Eigenvalues --- 0.34037 0.34100 0.34133 0.34148 0.34199 Eigenvalues --- 0.34211 0.34400 0.34411 0.34507 0.35728 Eigenvalues --- 0.37999 0.39658 0.40001 0.40396 0.41122 Eigenvalues --- 0.41688 0.42358 0.42806 0.43405 0.43737 Eigenvalues --- 0.43778 0.43904 0.44077 0.44331 0.44964 Eigenvalues --- 0.45138 0.45404 0.45806 0.46097 0.47617 Eigenvalues --- 0.53889 0.54510 0.55222 0.56367 0.57158 Eigenvalues --- 0.57612 0.57745 0.57993 0.58133 0.58237 Eigenvalues --- 0.77519 0.97714 0.99741 8.02210 RFO step: Lambda=-8.05661990D-03 EMin= 2.98295081D-03 Quartic linear search produced a step of 0.23154. Iteration 1 RMS(Cart)= 0.11317618 RMS(Int)= 0.00283058 Iteration 2 RMS(Cart)= 0.00535384 RMS(Int)= 0.00040548 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00040540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040540 ITry= 1 IFail=0 DXMaxC= 5.35D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52941 -0.00105 0.00082 -0.00098 -0.00008 2.52934 R2 2.58859 0.00062 0.00151 0.00337 0.00485 2.59344 R3 2.86490 -0.00196 0.00134 -0.00080 0.00054 2.86544 R4 2.90858 0.00028 0.00142 0.00164 0.00297 2.91156 R5 2.05770 -0.00119 0.00481 0.00100 0.00580 2.06350 R6 2.70186 -0.00354 -0.00177 -0.00452 -0.00640 2.69546 R7 2.69830 -0.00380 0.00018 -0.00042 -0.00023 2.69807 R8 2.89382 -0.00060 0.00591 0.00530 0.01123 2.90504 R9 2.07399 -0.00008 0.00344 0.00281 0.00625 2.08024 R10 2.68199 -0.00151 -0.00212 -0.00595 -0.00807 2.67392 R11 2.85179 -0.00115 -0.00038 -0.00101 -0.00127 2.85052 R12 2.08680 0.00126 0.00290 0.00692 0.00982 2.09663 R13 2.68229 -0.00034 -0.00140 -0.00201 -0.00340 2.67888 R14 2.05395 0.00009 0.00190 0.00201 0.00391 2.05786 R15 2.72753 -0.00280 0.00078 0.00228 0.00306 2.73059 R16 1.83938 -0.00160 -0.00228 -0.00429 -0.00657 1.83281 R17 1.83629 -0.00139 -0.00224 -0.00370 -0.00594 1.83034 R18 2.50205 -0.00163 0.00221 -0.00012 0.00209 2.50414 R19 2.30781 -0.00007 0.00177 0.00200 0.00377 2.31158 R20 2.74053 -0.00175 -0.00040 -0.00217 -0.00257 2.73796 R21 2.06481 0.00010 -0.00004 0.00031 0.00027 2.06508 R22 2.06168 0.00042 0.00002 0.00136 0.00138 2.06306 R23 2.05731 0.00004 0.00050 0.00063 0.00113 2.05844 R24 2.90181 -0.00542 0.00689 -0.00512 0.00177 2.90358 R25 2.07421 0.00037 0.00312 0.00403 0.00715 2.08136 R26 2.70259 -0.00243 -0.00098 -0.00625 -0.00706 2.69554 R27 2.89832 -0.00198 0.00629 -0.00267 0.00387 2.90218 R28 2.89931 0.00113 0.00144 0.00219 0.00371 2.90302 R29 2.07131 0.00052 0.00442 0.00588 0.01030 2.08161 R30 2.71639 -0.00061 0.00025 -0.00027 0.00012 2.71651 R31 2.64965 -0.00155 -0.00267 -0.00531 -0.00771 2.64194 R32 2.94166 0.00043 0.00190 0.00316 0.00513 2.94679 R33 2.07853 -0.00023 0.00309 0.00195 0.00504 2.08357 R34 2.66484 0.00045 -0.00127 -0.00035 -0.00161 2.66323 R35 2.90659 0.00273 0.00178 0.01288 0.01466 2.92124 R36 2.07611 0.00037 0.00390 0.00487 0.00877 2.08488 R37 2.68461 -0.00216 -0.00205 -0.00716 -0.00920 2.67541 R38 2.06159 -0.00019 0.00478 0.00422 0.00899 2.07058 R39 2.69797 0.00038 0.00068 0.00303 0.00386 2.70182 R40 1.85584 -0.00194 -0.00177 -0.00436 -0.00614 1.84970 R41 1.83602 -0.00136 -0.00226 -0.00379 -0.00605 1.82997 R42 2.54920 -0.00029 0.00231 0.00082 0.00379 2.55299 R43 2.28724 -0.00087 0.00045 -0.00045 0.00000 2.28724 R44 6.61089 0.00089 0.01068 0.00278 0.01224 6.62313 R45 2.73525 -0.00166 0.00008 -0.00149 -0.00064 2.73462 R46 4.90283 0.00347 0.02338 0.08531 0.11046 5.01328 R47 2.06062 0.00003 0.00055 0.00045 0.00099 2.06161 R48 2.06256 -0.00001 0.00104 0.00086 0.00190 2.06446 R49 2.06537 0.00019 0.00044 0.00085 0.00129 2.06666 R50 6.45017 0.00476 0.02958 0.15164 0.18037 6.63054 R51 2.95150 -0.00220 0.00178 -0.01139 -0.00964 2.94186 R52 2.06725 0.00079 0.00322 0.00542 0.00864 2.07590 R53 2.68818 -0.00022 0.00085 -0.00050 0.00031 2.68849 R54 2.90434 -0.00261 0.00271 -0.00915 -0.00672 2.89762 R55 2.90015 -0.00199 0.00385 -0.00349 0.00043 2.90059 R56 2.06534 0.00026 0.00351 0.00417 0.00768 2.07302 R57 2.68081 -0.00050 -0.00249 -0.00320 -0.00573 2.67508 R58 2.67602 -0.00173 0.00027 -0.00234 -0.00207 2.67395 R59 2.89342 0.00039 0.00539 0.00757 0.01300 2.90642 R60 2.06518 -0.00010 0.00360 0.00274 0.00634 2.07151 R61 2.68402 -0.00113 -0.00048 -0.00244 -0.00292 2.68110 R62 2.89526 0.00030 0.00239 0.00507 0.00749 2.90275 R63 2.08101 0.00018 0.00279 0.00305 0.00584 2.08685 R64 2.68598 -0.00121 -0.00047 -0.00323 -0.00370 2.68228 R65 2.06732 -0.00011 0.00333 0.00228 0.00561 2.07293 R66 1.83526 -0.00126 -0.00231 -0.00366 -0.00598 1.82928 R67 1.84443 -0.00107 -0.00212 -0.00286 -0.00498 1.83945 R68 1.84531 -0.00128 -0.00213 -0.00321 -0.00534 1.83998 R69 2.52971 -0.00051 0.00129 0.00178 0.00307 2.53278 R70 2.29544 -0.00170 0.00187 0.00024 0.00325 2.29869 R71 6.59487 0.00011 0.01152 -0.00010 0.00993 6.60480 R72 2.72968 -0.00202 -0.00184 -0.00486 -0.00670 2.72298 R73 4.77255 0.00203 0.01315 0.04594 0.06028 4.83283 R74 2.06549 0.00017 0.00007 0.00062 0.00069 2.06618 R75 2.06574 0.00011 0.00009 0.00046 0.00055 2.06630 R76 2.05907 0.00005 0.00053 0.00075 0.00128 2.06034 A1 2.19435 0.00105 -0.00055 -0.00149 -0.00249 2.19185 A2 2.14517 0.00056 0.00159 0.00950 0.01109 2.15626 A3 1.93463 -0.00172 -0.00226 -0.00405 -0.00631 1.92832 A4 1.92381 -0.00074 0.00122 0.00943 0.01082 1.93463 A5 1.95315 0.00327 -0.00235 -0.00647 -0.00936 1.94379 A6 1.98599 0.00076 0.00010 -0.01911 -0.01899 1.96701 A7 1.85118 0.00034 -0.00163 -0.00019 -0.00164 1.84954 A8 1.91317 0.00353 0.00171 0.01713 0.01883 1.93200 A9 1.82985 -0.00735 0.00085 0.00031 0.00104 1.83089 A10 1.96842 -0.00140 -0.00250 -0.00349 -0.00622 1.96220 A11 1.85892 -0.00081 0.00106 0.00505 0.00615 1.86507 A12 1.90961 0.00209 -0.00120 -0.00362 -0.00468 1.90493 A13 1.86731 0.00187 0.00126 0.00320 0.00450 1.87181 A14 1.97490 -0.00108 0.00370 0.00641 0.01023 1.98512 A15 1.87832 -0.00067 -0.00244 -0.00768 -0.01018 1.86814 A16 1.92119 0.00060 0.00121 -0.00047 0.00057 1.92176 A17 1.87869 0.00011 0.00262 0.01005 0.01274 1.89142 A18 1.86266 -0.00040 -0.00042 -0.00263 -0.00303 1.85963 A19 1.89738 -0.00167 -0.00186 -0.00103 -0.00292 1.89446 A20 1.98212 0.00126 -0.00090 -0.00333 -0.00417 1.97795 A21 1.91910 0.00009 -0.00035 -0.00181 -0.00220 1.91690 A22 2.12728 0.00013 -0.00038 0.00151 0.00094 2.12822 A23 2.07365 0.00061 0.00079 0.00417 0.00500 2.07865 A24 2.08225 -0.00075 -0.00040 -0.00571 -0.00606 2.07619 A25 2.03397 -0.00264 -0.00093 -0.00799 -0.00968 2.02429 A26 2.10022 0.01582 -0.00871 -0.02548 -0.03419 2.06603 A27 1.89817 0.00093 -0.00001 0.00771 0.00770 1.90587 A28 1.89979 0.00017 -0.00115 0.00178 0.00063 1.90041 A29 2.09691 0.00102 0.00383 -0.00228 0.00072 2.09763 A30 2.06602 0.00213 0.00074 0.02140 0.02131 2.08733 A31 2.11932 -0.00311 -0.00477 -0.01582 -0.02141 2.09791 A32 2.11912 -0.00473 0.00240 -0.01601 -0.01360 2.10552 A33 1.92686 0.00041 0.00018 0.00306 0.00324 1.93010 A34 1.92128 -0.00002 -0.00007 -0.00027 -0.00034 1.92094 A35 1.83340 -0.00065 -0.00290 -0.00483 -0.00773 1.82566 A36 1.93242 -0.00025 0.00054 -0.00193 -0.00139 1.93103 A37 1.92036 0.00032 0.00104 0.00281 0.00386 1.92422 A38 1.92727 0.00018 0.00107 0.00110 0.00216 1.92943 A39 1.89903 0.00224 -0.00306 0.00858 0.00572 1.90475 A40 1.96519 0.00073 0.00205 0.00267 0.00391 1.96910 A41 1.89448 -0.00479 0.00439 -0.01069 -0.00628 1.88821 A42 1.91056 -0.00088 -0.00100 0.00506 0.00413 1.91469 A43 1.84815 0.00204 -0.00233 0.01311 0.01077 1.85892 A44 1.94231 0.00077 -0.00031 -0.01763 -0.01760 1.92471 A45 1.85917 -0.00087 0.00322 0.00720 0.01055 1.86972 A46 1.93702 0.00193 0.00184 0.00490 0.00627 1.94329 A47 2.04238 0.00052 -0.00123 -0.00010 -0.00138 2.04099 A48 1.91907 0.00037 0.00002 0.00867 0.00830 1.92737 A49 1.82286 -0.00031 -0.00362 -0.01127 -0.01494 1.80792 A50 1.87823 -0.00173 -0.00042 -0.00915 -0.00902 1.86920 A51 1.89819 -0.00100 0.00049 0.00324 0.00367 1.90186 A52 1.87183 -0.00055 0.00138 -0.00052 0.00078 1.87261 A53 1.98002 0.00099 -0.00314 -0.00408 -0.00727 1.97275 A54 1.88344 0.00044 0.00248 0.00910 0.01175 1.89519 A55 1.86329 0.00105 -0.00021 0.00660 0.00625 1.86954 A56 1.96427 -0.00096 -0.00066 -0.01311 -0.01384 1.95043 A57 1.99337 -0.00227 -0.00152 -0.00657 -0.00846 1.98491 A58 1.82174 0.00227 0.00064 0.00874 0.00932 1.83106 A59 1.98434 -0.00234 -0.00048 -0.01104 -0.01122 1.97311 A60 1.84185 -0.00064 0.00088 0.00506 0.00608 1.84793 A61 1.86993 0.00393 0.00168 0.01499 0.01674 1.88668 A62 1.94854 -0.00103 -0.00122 -0.01116 -0.01249 1.93604 A63 1.82147 -0.01117 0.00762 -0.02009 -0.01242 1.80905 A64 2.00459 0.00689 -0.00542 0.02003 0.01449 2.01908 A65 1.90330 0.00193 -0.00257 0.00098 -0.00205 1.90125 A66 1.91015 0.00212 -0.00221 -0.01105 -0.01346 1.89668 A67 1.92745 0.00119 0.00149 -0.01014 -0.00836 1.91909 A68 1.89586 -0.00122 0.00144 0.01780 0.01920 1.91506 A69 2.05371 -0.00147 -0.00326 -0.00417 -0.00871 2.04500 A70 2.09820 0.00026 -0.00088 -0.00024 -0.00086 2.09734 A71 1.87867 -0.00080 -0.00037 -0.00385 -0.00422 1.87445 A72 1.89324 -0.00025 -0.00229 -0.00310 -0.00539 1.88785 A73 1.98461 -0.00152 0.00476 0.01158 0.01653 2.00115 A74 2.13645 0.00178 -0.00199 -0.00293 -0.00561 2.13084 A75 1.51184 -0.00259 -0.00332 -0.05184 -0.05625 1.45560 A76 2.16189 -0.00023 -0.00280 -0.00735 -0.01145 2.15044 A77 2.46234 -0.00033 0.00356 0.00849 0.01123 2.47357 A78 2.04934 -0.00146 -0.00032 -0.01581 -0.01718 2.03215 A79 1.83366 -0.00049 -0.00281 -0.00635 -0.00964 1.82402 A80 1.90273 0.00203 0.00408 0.02385 0.02828 1.93101 A81 1.95736 -0.00126 -0.00227 -0.02097 -0.02294 1.93442 A82 1.92349 -0.00064 0.00100 0.00602 0.00617 1.92966 A83 1.94271 -0.00018 0.00058 -0.00147 -0.00097 1.94174 A84 1.31430 0.00093 0.00082 0.01474 0.01556 1.32986 A85 1.90290 0.00053 -0.00046 -0.00034 -0.00046 1.90245 A86 2.65227 0.00189 0.00433 0.01089 0.01544 2.66771 A87 1.62781 -0.00248 -0.00507 -0.02313 -0.02887 1.59894 A88 1.87067 0.00024 -0.00326 0.00474 0.00157 1.87224 A89 1.95533 -0.00003 0.00097 -0.00534 -0.00430 1.95102 A90 1.95502 -0.00042 0.00404 -0.00717 -0.00368 1.95134 A91 1.91365 -0.00028 -0.00153 -0.00072 -0.00232 1.91133 A92 1.93276 0.00007 -0.00082 0.00080 0.00013 1.93289 A93 1.83719 0.00040 0.00065 0.00759 0.00851 1.84571 A94 1.93864 0.00012 0.00175 0.00415 0.00590 1.94453 A95 1.93823 0.00037 -0.00227 -0.00095 -0.00335 1.93488 A96 1.85848 -0.00068 0.00464 -0.00395 0.00067 1.85915 A97 1.82186 -0.00029 -0.00062 0.00013 -0.00042 1.82144 A98 1.94357 0.00038 0.00087 0.00377 0.00454 1.94811 A99 1.96507 0.00015 -0.00447 -0.00285 -0.00727 1.95780 A100 1.92779 -0.00028 -0.00202 -0.00653 -0.00865 1.91914 A101 1.90976 -0.00087 -0.00111 -0.00812 -0.00917 1.90059 A102 1.95695 0.00072 0.00383 0.00552 0.00939 1.96633 A103 1.88838 0.00069 0.00149 0.00759 0.00905 1.89743 A104 1.92234 -0.00036 -0.00012 -0.00024 -0.00030 1.92204 A105 1.85607 0.00013 -0.00214 0.00218 0.00003 1.85610 A106 1.93117 -0.00030 -0.00113 -0.00462 -0.00575 1.92542 A107 1.90179 0.00006 0.00070 0.00235 0.00300 1.90480 A108 1.90877 0.00128 0.00165 0.01006 0.01177 1.92054 A109 1.87515 0.00035 -0.00013 0.00462 0.00449 1.87964 A110 1.93325 -0.00122 0.00097 -0.00801 -0.00703 1.92622 A111 1.91319 -0.00018 -0.00213 -0.00447 -0.00662 1.90657 A112 1.91705 -0.00121 0.00344 -0.01234 -0.00876 1.90829 A113 1.92135 0.00072 -0.00280 0.00014 -0.00268 1.91868 A114 1.92543 0.00053 0.00084 0.01007 0.01082 1.93625 A115 1.84522 0.00022 -0.00127 -0.00036 -0.00179 1.84343 A116 1.92047 0.00032 0.00014 0.00147 0.00158 1.92204 A117 1.93284 -0.00062 -0.00036 0.00035 0.00004 1.93288 A118 2.01218 -0.00026 -0.00036 -0.00661 -0.00722 2.00496 A119 1.91110 -0.00107 -0.00122 -0.00813 -0.00935 1.90174 A120 1.84702 0.00165 0.00017 0.01220 0.01237 1.85938 A121 1.85586 0.00060 -0.00238 0.00186 -0.00052 1.85534 A122 2.07911 0.00213 0.00097 0.00509 0.00491 2.08402 A123 2.12286 0.00113 0.00380 0.00714 0.01121 2.13407 A124 2.14412 -0.00154 -0.00498 -0.02532 -0.03109 2.11304 A125 2.08113 -0.00327 -0.00469 -0.01244 -0.01683 2.06430 A126 1.89463 -0.00094 -0.00280 -0.00652 -0.00979 1.88483 A127 2.16008 -0.00212 0.00146 -0.00573 -0.00428 2.15581 A128 1.93376 0.00041 0.00013 0.00292 0.00306 1.93682 A129 1.94480 0.00005 -0.00025 0.00023 -0.00003 1.94478 A130 1.83202 -0.00039 -0.00284 -0.00280 -0.00565 1.82637 A131 1.93527 -0.00035 0.00062 -0.00284 -0.00221 1.93305 A132 1.90816 0.00009 0.00106 0.00087 0.00193 1.91009 A133 1.90671 0.00020 0.00118 0.00168 0.00285 1.90956 A134 0.70582 -0.00090 -0.00192 -0.01159 -0.01367 0.69215 A135 1.49216 -0.00050 -0.00234 -0.00848 -0.01069 1.48147 A136 1.73036 -0.00101 -0.00309 -0.00510 -0.00896 1.72141 A137 1.37465 -0.00064 -0.00099 -0.00749 -0.00793 1.36673 A138 1.57943 -0.00154 -0.00326 -0.01225 -0.01607 1.56336 A139 1.48533 0.00015 0.00394 0.01223 0.01558 1.50091 A140 1.61902 -0.00090 0.00089 0.00302 0.00307 1.62209 D1 0.00512 -0.00192 0.00086 -0.01551 -0.01465 -0.00953 D2 -3.13292 -0.00036 0.00525 -0.00643 -0.00111 -3.13403 D3 2.98929 -0.00298 -0.01220 0.01839 0.00617 2.99546 D4 -0.14875 -0.00143 -0.00782 0.02747 0.01971 -0.12904 D5 0.23905 0.00190 0.01091 0.04521 0.05606 0.29511 D6 -2.76124 0.00271 0.02245 0.01374 0.03621 -2.72502 D7 1.97042 0.00001 0.00442 -0.01143 -0.00727 1.96314 D8 -1.21684 0.00097 -0.00399 0.06880 0.06511 -1.15173 D9 -1.30779 -0.00071 -0.00686 0.01798 0.01083 -1.29695 D10 1.78814 0.00024 -0.01527 0.09822 0.08321 1.87136 D11 2.99448 0.00119 0.00368 0.02187 0.02542 3.01990 D12 0.95130 0.00019 0.00284 0.01673 0.01955 0.97085 D13 -1.07418 0.00036 0.00573 0.02484 0.03055 -1.04363 D14 0.93889 -0.00081 0.00640 0.02005 0.02639 0.96528 D15 -1.10429 -0.00182 0.00557 0.01492 0.02052 -1.08377 D16 -3.12978 -0.00164 0.00846 0.02303 0.03152 -3.09825 D17 -1.13144 0.00583 0.00693 0.03768 0.04449 -1.08695 D18 3.10857 0.00483 0.00609 0.03254 0.03862 -3.13600 D19 1.08308 0.00500 0.00899 0.04065 0.04962 1.13270 D20 -0.69620 -0.00106 -0.01458 -0.04499 -0.05949 -0.75569 D21 -2.79474 -0.00223 -0.01366 -0.05269 -0.06632 -2.86106 D22 1.46457 -0.00306 -0.01527 -0.07206 -0.08735 1.37722 D23 -1.45240 -0.00037 -0.00775 -0.01493 -0.02283 -1.47523 D24 0.71064 0.00194 -0.00478 -0.00323 -0.00809 0.70255 D25 2.69116 0.00020 -0.00547 0.00431 -0.00095 2.69022 D26 -0.68336 0.00279 0.00363 0.00809 0.01178 -0.67157 D27 1.38199 0.00118 0.00358 0.01248 0.01612 1.39811 D28 -2.84166 0.00114 0.00428 0.01412 0.01847 -2.82320 D29 1.35485 0.00220 0.00434 0.01431 0.01862 1.37347 D30 -2.86298 0.00060 0.00429 0.01870 0.02295 -2.84003 D31 -0.80345 0.00055 0.00499 0.02035 0.02530 -0.77815 D32 -2.86271 0.00196 0.00427 0.01064 0.01495 -2.84775 D33 -0.79735 0.00036 0.00422 0.01504 0.01929 -0.77806 D34 1.26218 0.00031 0.00492 0.01668 0.02164 1.28381 D35 -1.82366 0.00016 0.00011 0.00019 0.00042 -1.82324 D36 0.38719 -0.00084 -0.00133 -0.00245 -0.00384 0.38335 D37 2.44641 0.00039 0.00082 0.00026 0.00102 2.44743 D38 0.23629 -0.00001 -0.00736 -0.01092 -0.01825 0.21804 D39 -2.90887 -0.00157 -0.01178 -0.02002 -0.03176 -2.94063 D40 -1.81752 0.00050 -0.01013 -0.02220 -0.03227 -1.84979 D41 1.32050 -0.00106 -0.01455 -0.03130 -0.04577 1.27473 D42 2.32337 0.00074 -0.00765 -0.01684 -0.02449 2.29888 D43 -0.82179 -0.00081 -0.01207 -0.02594 -0.03799 -0.85978 D44 -3.10818 0.00083 0.00362 0.01695 0.02051 -3.08767 D45 1.05490 -0.00043 0.00296 0.02143 0.02445 1.07935 D46 -1.07538 0.00078 0.00630 0.02644 0.03275 -1.04263 D47 2.80657 -0.00193 0.00737 -0.06532 -0.05765 2.74892 D48 -1.38533 -0.00305 0.00691 -0.08142 -0.07476 -1.46009 D49 0.74681 0.00166 0.00285 -0.04343 -0.04063 0.70618 D50 -0.03448 0.00038 -0.00788 0.03323 0.02478 -0.00970 D51 -3.12899 -0.00074 0.00075 -0.05051 -0.04919 3.10501 D52 -0.96118 0.00012 0.00025 0.00264 0.00289 -0.95829 D53 1.17752 0.00007 0.00101 0.00208 0.00309 1.18061 D54 -3.03076 -0.00010 0.00059 0.00051 0.00111 -3.02965 D55 -2.99621 0.00170 -0.01048 -0.02177 -0.03234 -3.02855 D56 1.13321 -0.00104 -0.00740 -0.02776 -0.03517 1.09803 D57 -0.95307 -0.00161 -0.00871 -0.03650 -0.04527 -0.99834 D58 1.16573 0.00077 -0.00843 -0.03590 -0.04424 1.12149 D59 -0.98804 -0.00197 -0.00535 -0.04190 -0.04707 -1.03511 D60 -3.07432 -0.00254 -0.00666 -0.05064 -0.05717 -3.13149 D61 -0.99269 0.00274 -0.01248 -0.00744 -0.01995 -1.01264 D62 3.13673 0.00001 -0.00940 -0.01343 -0.02279 3.11394 D63 1.05045 -0.00056 -0.01071 -0.02217 -0.03289 1.01757 D64 0.26941 0.00331 0.00953 0.07854 0.08793 0.35733 D65 -1.84527 0.00059 0.01275 0.06232 0.07506 -1.77021 D66 2.40103 -0.00183 0.01643 0.05357 0.06980 2.47083 D67 2.08589 -0.00241 0.00930 -0.04226 -0.03477 2.05112 D68 -1.07781 -0.00096 0.00792 0.02087 0.02786 -1.04996 D69 1.58103 -0.00281 0.00725 -0.03373 -0.02447 1.55656 D70 -2.16080 -0.00109 0.00671 -0.03070 -0.02562 -2.18642 D71 0.95869 0.00036 0.00533 0.03242 0.03701 0.99569 D72 -2.66565 -0.00149 0.00466 -0.02217 -0.01532 -2.68097 D73 -0.08616 -0.00050 0.00391 -0.02625 -0.02380 -0.10996 D74 3.03333 0.00095 0.00253 0.03688 0.03882 3.07215 D75 -0.59101 -0.00090 0.00185 -0.01772 -0.01350 -0.60451 D76 1.04496 0.00015 -0.00090 0.01471 0.01403 1.05899 D77 -0.98764 0.00043 -0.00478 0.00262 -0.00216 -0.98980 D78 3.11551 0.00141 -0.00281 0.02264 0.01982 3.13533 D79 -1.04371 -0.00085 -0.00385 -0.00291 -0.00627 -1.04998 D80 -3.07631 -0.00057 -0.00773 -0.01499 -0.02246 -3.09877 D81 1.02685 0.00041 -0.00576 0.00503 -0.00049 1.02636 D82 3.07503 -0.00056 -0.00388 0.00554 0.00185 3.07688 D83 1.04243 -0.00028 -0.00776 -0.00654 -0.01434 1.02809 D84 -1.13760 0.00069 -0.00579 0.01348 0.00764 -1.12997 D85 0.76578 -0.00189 -0.00597 -0.05840 -0.06423 0.70155 D86 -1.28673 -0.00223 -0.01103 -0.07565 -0.08654 -1.37327 D87 3.02105 -0.00113 -0.00655 -0.06189 -0.06831 2.95273 D88 1.30096 0.00219 -0.00439 0.00865 0.00382 1.30478 D89 -2.93231 0.00117 -0.00363 0.00962 0.00572 -2.92660 D90 -0.89305 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-0.00623 -0.04686 -0.05369 -2.87745 D127 -0.76241 -0.00092 -0.00455 -0.03157 -0.03773 -0.80015 D128 1.34664 0.00032 -0.00381 -0.02930 -0.03427 1.31237 D129 -2.55363 -0.00009 -0.00059 -0.02473 -0.02518 -2.57881 D130 -1.00386 -0.00098 -0.00859 -0.05144 -0.05987 -1.06373 D131 -0.79308 -0.00044 -0.00606 -0.03417 -0.04057 -0.83365 D132 -0.71230 0.00075 0.00395 0.01853 0.02306 -0.68923 D133 0.83747 -0.00014 -0.00405 -0.00818 -0.01162 0.82585 D134 1.04825 0.00040 -0.00151 0.00908 0.00767 1.05592 D135 1.78906 -0.00051 -0.00247 -0.02861 -0.03074 1.75833 D136 -2.94435 -0.00140 -0.01047 -0.05532 -0.06542 -3.00978 D137 -2.73357 -0.00086 -0.00794 -0.03805 -0.04613 -2.77970 D138 -3.12107 0.00001 -0.00522 -0.01962 -0.02480 3.13732 D139 1.08970 -0.00034 -0.00299 -0.01318 -0.01617 1.07353 D140 -0.99815 0.00009 -0.00189 -0.01416 -0.01601 -1.01416 D141 1.06226 0.00021 -0.00177 -0.01864 -0.02041 1.04185 D142 -1.01016 -0.00014 0.00046 -0.01219 -0.01177 -1.02193 D143 -3.09800 0.00030 0.00155 -0.01317 -0.01162 -3.10962 D144 -0.99777 0.00001 -0.00588 -0.01987 -0.02586 -1.02363 D145 -3.07019 -0.00035 -0.00366 -0.01343 -0.01722 -3.08741 D146 1.12515 0.00009 -0.00256 -0.01441 -0.01707 1.10809 D147 1.02804 0.00018 0.00327 0.01774 0.02107 1.04911 D148 -1.04662 0.00008 0.00775 0.01565 0.02333 -1.02330 D149 -3.12624 -0.00009 0.00913 0.01082 0.01959 -3.10666 D150 -1.67608 0.00061 0.01732 0.03277 0.05048 -1.62561 D151 1.45090 0.00028 0.00666 0.01530 0.02156 1.47246 D152 0.81095 -0.00028 0.00367 -0.01646 -0.01236 0.79859 D153 0.41117 0.00069 0.01535 0.03455 0.05010 0.46128 D154 -2.74503 0.00036 0.00468 0.01708 0.02119 -2.72384 D155 2.89821 -0.00021 0.00169 -0.01468 -0.01273 2.88547 D156 2.47800 0.00063 0.01348 0.03849 0.05236 2.53036 D157 -0.67821 0.00030 0.00281 0.02103 0.02345 -0.65476 D158 -1.31816 -0.00027 -0.00018 -0.01073 -0.01048 -1.32863 D159 2.93482 0.00033 0.00504 0.01348 0.01851 2.95333 D160 0.85779 0.00020 0.00514 0.01318 0.01826 0.87605 D161 -1.19716 0.00016 0.00615 0.01233 0.01844 -1.17872 D162 0.91552 0.00039 0.00611 0.01135 0.01748 0.93300 D163 -1.16151 0.00026 0.00621 0.01105 0.01723 -1.14428 D164 3.06673 0.00022 0.00722 0.01020 0.01741 3.08414 D165 -1.22946 0.00043 0.00991 0.01799 0.02796 -1.20151 D166 2.97669 0.00030 0.01001 0.01769 0.02771 3.00440 D167 0.92174 0.00027 0.01102 0.01684 0.02789 0.94963 D168 -0.95497 -0.00050 -0.00573 -0.01905 -0.02478 -0.97975 D169 -3.04534 -0.00065 -0.00627 -0.02358 -0.02982 -3.07516 D170 1.12728 -0.00101 -0.00443 -0.02667 -0.03108 1.09620 D171 -2.70277 -0.00071 -0.01021 -0.04143 -0.05173 -2.75449 D172 -0.58702 -0.00078 -0.00473 -0.03668 -0.04139 -0.62841 D173 1.45236 -0.00080 -0.00786 -0.03585 -0.04364 1.40872 D174 -0.98925 0.00029 -0.00367 -0.00168 -0.00533 -0.99458 D175 1.06871 0.00057 -0.00407 0.00266 -0.00142 1.06729 D176 -3.12345 0.00115 -0.00525 0.00465 -0.00058 -3.12403 D177 1.10072 -0.00052 -0.00529 -0.01077 -0.01609 1.08464 D178 -3.12451 -0.00023 -0.00569 -0.00643 -0.01217 -3.13668 D179 -1.03348 0.00035 -0.00687 -0.00444 -0.01133 -1.04481 D180 3.12277 -0.00018 -0.00707 -0.00399 -0.01104 3.11173 D181 -1.10246 0.00011 -0.00746 0.00035 -0.00713 -1.10959 D182 0.98856 0.00069 -0.00864 0.00234 -0.00628 0.98228 D183 -0.83187 0.00071 0.01126 0.04477 0.05607 -0.77580 D184 1.32240 0.00059 0.01126 0.04007 0.05132 1.37371 D185 -2.91854 0.00129 0.01177 0.05016 0.06191 -2.85662 D186 -1.06689 0.00081 -0.00204 0.02013 0.01794 -1.04895 D187 1.00267 -0.00012 -0.00015 0.00538 0.00521 1.00788 D188 3.08235 0.00007 -0.00094 0.00710 0.00605 3.08841 D189 -3.14107 0.00070 -0.00217 0.01713 0.01487 -3.12620 D190 -1.07151 -0.00023 -0.00028 0.00237 0.00214 -1.06937 D191 1.00817 -0.00005 -0.00106 0.00409 0.00299 1.01116 D192 1.05293 0.00140 -0.00006 0.02434 0.02421 1.07714 D193 3.12250 0.00047 0.00183 0.00958 0.01147 3.13397 D194 -1.08101 0.00066 0.00104 0.01131 0.01232 -1.06869 D195 -0.69007 -0.00048 -0.00230 -0.01137 -0.01364 -0.70371 D196 -2.82303 -0.00017 -0.00261 -0.00708 -0.00966 -2.83269 D197 1.39393 0.00025 -0.00171 -0.00509 -0.00685 1.38708 D198 -0.08777 -0.00028 -0.00481 -0.01221 -0.01732 -0.10508 D199 3.06808 0.00001 0.00576 0.00467 0.01021 3.07829 D200 -2.65951 0.00091 0.00799 0.03796 0.04647 -2.61304 D201 -1.73493 -0.00073 -0.00065 -0.01262 -0.01367 -1.74860 D202 -2.05070 -0.00092 -0.00301 -0.02464 -0.02764 -2.07835 D203 -2.44321 0.00016 0.00115 -0.00107 0.00044 -2.44277 D204 0.81107 -0.00050 -0.01186 -0.05269 -0.06430 0.74677 D205 0.49530 -0.00069 -0.01421 -0.06471 -0.07828 0.41702 D206 0.10279 0.00039 -0.01005 -0.04114 -0.05020 0.05259 D207 -1.10695 0.00012 0.00012 0.00375 0.00388 -1.10307 D208 1.05663 0.00001 0.00085 0.00238 0.00322 1.05986 D209 3.11838 0.00004 0.00043 0.00285 0.00329 3.12167 Item Value Threshold Converged? Maximum Force 0.015820 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.535326 0.001800 NO RMS Displacement 0.115400 0.001200 NO Predicted change in Energy=-5.293966D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:32:09 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.645485 -0.022201 1.700960 2 6 0 -3.206144 -1.480260 -0.119553 3 6 0 -4.399889 -0.830785 -0.845501 4 6 0 -4.541790 0.664686 -0.518903 5 6 0 -4.224877 0.910277 0.935269 6 1 0 -5.308273 -1.332652 -0.478399 7 1 0 -3.814472 1.228493 -1.138655 8 1 0 -4.460648 1.880623 1.369670 9 1 0 -3.201244 -2.561731 -0.270442 10 8 0 -3.284524 -1.281099 1.290673 11 8 0 -1.953382 -0.911816 -0.501587 12 8 0 -4.305740 -1.104946 -2.230467 13 1 0 -4.004367 -0.307864 -2.693614 14 8 0 -5.863785 1.032126 -0.875160 15 1 0 -5.975256 1.982992 -0.728309 16 6 0 -3.144781 0.241367 3.107757 17 8 0 -3.740264 -0.329506 4.144811 18 8 0 -2.205918 1.005996 3.281497 19 6 0 -4.881592 -1.201176 3.953063 20 1 0 -5.665017 -0.689846 3.388278 21 1 0 -4.573037 -2.115262 3.442082 22 1 0 -5.228533 -1.425116 4.961039 23 6 0 -0.374710 -0.265814 -2.110066 24 6 0 0.958725 -1.054162 -0.219511 25 6 0 0.956749 -2.428002 -0.906903 26 6 0 -0.459089 -2.694116 -1.503756 27 6 0 -1.305594 -1.414323 -1.691452 28 1 0 0.083077 -0.508162 -3.082074 29 1 0 1.158189 -3.183652 -0.129667 30 1 0 -0.270749 -3.083031 -2.518884 31 1 0 -2.063387 -1.582297 -2.464823 32 1 0 0.206300 -1.092419 0.584093 33 8 0 0.646637 -0.003384 -1.149521 34 8 0 2.130417 -0.680160 0.445185 35 8 0 1.877907 -2.513902 -1.970046 36 1 0 2.758766 -2.688734 -1.580678 37 8 0 -1.217620 -3.615357 -0.741953 38 1 0 -0.826556 -4.494126 -0.854166 39 6 0 -1.231703 0.989121 -2.332081 40 8 0 -0.949119 2.018365 -1.503854 41 8 0 -2.116699 1.025682 -3.156945 42 6 0 -1.605950 3.275407 -1.791093 43 1 0 -1.051239 4.012865 -1.209165 44 1 0 -1.547692 3.505463 -2.857468 45 1 0 -2.657031 3.242593 -1.490792 46 6 0 3.752762 1.123789 0.209637 47 6 0 5.138601 0.197629 1.925437 48 6 0 4.805032 -1.228282 1.465543 49 6 0 4.448832 -1.227508 -0.030649 50 6 0 3.279211 -0.268888 -0.299994 51 1 0 4.635901 1.404029 -0.380507 52 1 0 3.940031 -1.591040 2.032841 53 1 0 5.317780 -0.867787 -0.609475 54 1 0 3.054476 -0.221846 -1.372640 55 1 0 5.209858 0.259592 3.018359 56 8 0 4.094271 1.092619 1.590378 57 8 0 6.360609 0.545742 1.302769 58 1 0 6.781188 1.254964 1.809884 59 8 0 5.859321 -2.144105 1.715872 60 1 0 6.681767 -1.701352 1.441922 61 8 0 4.117547 -2.541687 -0.452419 62 1 0 4.748578 -3.137601 -0.011142 63 6 0 2.652232 2.183213 0.076866 64 8 0 2.600528 2.943795 -1.025502 65 8 0 1.789253 2.332613 0.921027 66 6 0 3.603214 2.914827 -2.059951 67 1 0 4.572354 3.243388 -1.674865 68 1 0 3.682154 1.922377 -2.512072 69 1 0 3.249426 3.626084 -2.806726 70 19 0 -0.627776 1.512258 1.080437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1370623 0.0583805 0.0575174 Leave Link 202 at Wed Oct 22 22:32:09 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6004.9793016213 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:32:09 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:32:11 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:32:11 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.011021 -0.031502 0.014479 Rot= 0.999997 -0.002621 -0.000227 -0.000196 Ang= -0.30 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= -2771.81091716140 Leave Link 401 at Wed Oct 22 22:32:23 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.94072643465 DIIS: error= 2.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.94072643465 IErMin= 1 ErrMin= 2.78D-03 ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 2.81D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-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=4.35D-04 MaxDP=2.11D-02 OVMax= 3.29D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.35D-04 CP: 1.00D+00 E= -2771.99248088272 Delta-E= -0.051754448066 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99248088272 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-04 BMatP= 2.81D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: -0.278D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.276D-01 0.103D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=7.31D-03 DE=-5.18D-02 OVMax= 1.61D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 1.00D+00 1.04D+00 E= -2771.99166744180 Delta-E= 0.000813440913 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99248088272 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 9.47D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.473D-01 0.668D+00 0.380D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.100D-01 0.652D+00 0.358D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.47D-05 MaxDP=6.24D-03 DE= 8.13D-04 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 9.99D-01 1.07D+00 4.73D-01 E= -2771.99351052167 Delta-E= -0.001843079863 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99351052167 IErMin= 4 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-05 BMatP= 9.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.221D-01 0.250D+00 0.189D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.249D+00 0.188D+00 0.585D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.67D-03 DE=-1.84D-03 OVMax= 2.67D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.99D-01 1.07D+00 4.80D-01 6.55D-01 E= -2771.99354992683 Delta-E= -0.000039405168 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99354992683 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 6.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.768D-02 0.717D-01 0.701D-01 0.377D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.791D+00 Coeff: -0.767D-02 0.716D-01 0.700D-01 0.377D+00 0.489D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=5.66D-04 DE=-3.94D-05 OVMax= 8.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.68D-06 CP: 9.99D-01 1.07D+00 4.85D-01 7.40D-01 6.69D-01 E= -2771.99356315928 Delta-E= -0.000013232446 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99356315928 IErMin= 6 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.490D-02 0.120D-01 0.117D+00 0.242D+00 0.625D+00 Coeff: -0.112D-02 0.490D-02 0.120D-01 0.117D+00 0.242D+00 0.625D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.25D-04 DE=-1.32D-05 OVMax= 1.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 9.99D-01 1.07D+00 4.90D-01 7.58D-01 6.99D-01 CP: 7.15D-01 E= -2771.99356382631 Delta-E= -0.000000667027 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99356382631 IErMin= 7 ErrMin= 4.69D-06 ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 9.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.473D-02-0.826D-03 0.218D-01 0.742D-01 0.308D+00 Coeff-Com: 0.602D+00 Coeff: 0.168D-03-0.473D-02-0.826D-03 0.218D-01 0.742D-01 0.308D+00 Coeff: 0.602D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=4.95D-05 DE=-6.67D-07 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.23D-07 CP: 9.99D-01 1.07D+00 4.90D-01 7.59D-01 7.10D-01 CP: 7.49D-01 6.58D-01 E= -2771.99356389023 Delta-E= -0.000000063921 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99356389023 IErMin= 8 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.337D-02-0.175D-02 0.666D-03 0.188D-01 0.117D+00 Coeff-Com: 0.365D+00 0.503D+00 Coeff: 0.209D-03-0.337D-02-0.175D-02 0.666D-03 0.188D-01 0.117D+00 Coeff: 0.365D+00 0.503D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=2.43D-05 DE=-6.39D-08 OVMax= 5.83D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 9.99D-01 1.07D+00 4.90D-01 7.59D-01 7.13D-01 CP: 7.60D-01 7.36D-01 6.07D-01 E= -2771.99356390510 Delta-E= -0.000000014874 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99356390510 IErMin= 9 ErrMin= 8.98D-07 ErrMax= 8.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.145D-02-0.916D-03-0.202D-02 0.278D-02 0.356D-01 Coeff-Com: 0.150D+00 0.295D+00 0.521D+00 Coeff: 0.104D-03-0.145D-02-0.916D-03-0.202D-02 0.278D-02 0.356D-01 Coeff: 0.150D+00 0.295D+00 0.521D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=8.73D-06 DE=-1.49D-08 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.47D-08 CP: 9.99D-01 1.07D+00 4.90D-01 7.59D-01 7.13D-01 CP: 7.63D-01 7.41D-01 6.65D-01 7.38D-01 E= -2771.99356390640 Delta-E= -0.000000001299 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99356390640 IErMin=10 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.206D-03-0.199D-03-0.130D-02-0.187D-02-0.110D-02 Coeff-Com: 0.200D-01 0.786D-01 0.303D+00 0.603D+00 Coeff: 0.216D-04-0.206D-03-0.199D-03-0.130D-02-0.187D-02-0.110D-02 Coeff: 0.200D-01 0.786D-01 0.303D+00 0.603D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.90D-06 DE=-1.30D-09 OVMax= 4.13D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 9.99D-01 1.07D+00 4.90D-01 7.59D-01 7.13D-01 CP: 7.63D-01 7.47D-01 6.77D-01 8.05D-01 7.31D-01 E= -2771.99356390674 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99356390674 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05 0.437D-04-0.172D-04-0.580D-03-0.148D-02-0.476D-02 Coeff-Com: -0.467D-02 0.143D-01 0.124D+00 0.365D+00 0.508D+00 Coeff: 0.113D-05 0.437D-04-0.172D-04-0.580D-03-0.148D-02-0.476D-02 Coeff: -0.467D-02 0.143D-01 0.124D+00 0.365D+00 0.508D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.31D-06 DE=-3.40D-10 OVMax= 2.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.69D-09 CP: 9.99D-01 1.07D+00 4.90D-01 7.60D-01 7.13D-01 CP: 7.63D-01 7.48D-01 6.82D-01 8.24D-01 7.79D-01 CP: 6.30D-01 E= -2771.99356390681 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.99356390681 IErMin=12 ErrMin= 6.81D-08 ErrMax= 6.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-05 0.531D-04 0.158D-04-0.169D-03-0.621D-03-0.267D-02 Coeff-Com: -0.541D-02-0.218D-02 0.330D-01 0.136D+00 0.297D+00 0.545D+00 Coeff: -0.211D-05 0.531D-04 0.158D-04-0.169D-03-0.621D-03-0.267D-02 Coeff: -0.541D-02-0.218D-02 0.330D-01 0.136D+00 0.297D+00 0.545D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=3.75D-07 DE=-6.73D-11 OVMax= 9.24D-07 SCF Done: E(RB3LYP) = -2771.99356391 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0072 KE= 2.752160061530D+03 PE=-1.848980391988D+04 EE= 6.960670992823D+03 Leave Link 502 at Wed Oct 22 22:35:53 2014, MaxMem= 1048576000 cpu: 1673.6 (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 Wed Oct 22 22:35:53 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:35:53 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 Wed Oct 22 22:36:48 2014, MaxMem= 1048576000 cpu: 439.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.20280765D+00 1.35568819D+00 3.45437695D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003875074 -0.000689264 0.001869093 2 6 -0.002502569 0.000215100 0.000766349 3 6 -0.001141142 -0.001032793 0.000512013 4 6 0.001319350 -0.002096627 -0.002120555 5 6 0.000746196 0.000114844 0.001791510 6 1 0.001620129 0.001810742 0.000172495 7 1 -0.002353334 -0.002000747 0.001564279 8 1 0.000759540 -0.000836901 -0.000564164 9 1 0.001355247 0.002463948 -0.000256206 10 8 -0.001329973 -0.001328229 -0.000451085 11 8 0.001356922 -0.002581543 -0.000048444 12 8 -0.001110141 -0.000071987 -0.000025554 13 1 0.000808914 0.001560325 -0.001678692 14 8 -0.000807172 -0.001580716 0.000389230 15 1 -0.000348205 0.001675694 -0.000357512 16 6 -0.002657696 0.007578806 0.001633596 17 8 0.001072185 -0.001643154 -0.001528649 18 8 -0.001068108 -0.003602018 -0.003049702 19 6 0.000863789 -0.000207257 0.000670959 20 1 -0.000031742 0.000024407 0.000064061 21 1 -0.000415894 -0.000088996 0.000219069 22 1 -0.000415951 -0.000326584 -0.000589823 23 6 0.000206376 0.003096117 -0.003404782 24 6 0.000293112 -0.001883969 -0.000078785 25 6 -0.002567104 -0.000562898 0.000437427 26 6 0.000951928 -0.001217884 -0.001891787 27 6 0.000356129 0.001066957 -0.002241023 28 1 -0.000325120 -0.000591671 0.002215057 29 1 -0.000611537 0.001734454 -0.001293169 30 1 -0.000535762 0.001424923 0.002186613 31 1 0.002984032 0.000347985 0.002381397 32 1 0.001074254 -0.000595865 -0.002312183 33 8 -0.004314567 -0.000419684 0.004495838 34 8 0.001836377 0.001500197 0.000017645 35 8 -0.000288013 0.002122303 -0.001446678 36 1 0.001259029 0.000001312 -0.000028638 37 8 -0.002366920 0.002553287 0.001907485 38 1 0.000178306 -0.001545768 0.000153602 39 6 -0.002814669 -0.001121032 0.001988954 40 8 0.002936493 -0.001597552 -0.005811236 41 8 0.000082992 0.000086744 -0.002860552 42 6 0.000231722 0.002181113 -0.001579523 43 1 -0.001498171 0.000930735 -0.000570702 44 1 0.000362761 -0.000934981 0.000843950 45 1 0.000581089 -0.000349059 0.000274999 46 6 0.000209962 0.002083433 0.000091628 47 6 -0.000095974 -0.000345768 -0.000300546 48 6 -0.000688346 -0.000911326 -0.000252128 49 6 0.000918104 0.001332655 -0.000454187 50 6 0.001585056 -0.000153119 -0.001397907 51 1 -0.001548862 -0.000106276 0.001434449 52 1 0.001454516 0.001273922 -0.001511091 53 1 -0.001469124 -0.000247568 0.001812365 54 1 -0.000227975 -0.000781535 0.002532955 55 1 0.000585562 -0.000782837 -0.002180615 56 8 -0.002554411 0.000379893 0.000193568 57 8 -0.000102462 -0.003795293 0.000934327 58 1 0.000657356 0.002260389 0.000448131 59 8 -0.001151489 0.000433353 -0.000806056 60 1 0.000992005 0.000653869 0.000051787 61 8 0.000314570 -0.000242830 0.001380828 62 1 0.000630811 -0.001278169 0.000400544 63 6 -0.002762687 -0.000517152 0.000753815 64 8 -0.000141399 -0.000400075 -0.000095952 65 8 0.005044242 -0.000110371 -0.002152610 66 6 -0.000932072 0.000141876 0.000533177 67 1 0.000243140 -0.000063162 -0.000255255 68 1 0.000275532 0.000102627 -0.000252651 69 1 0.000765517 -0.000346392 -0.000164271 70 19 0.000390272 -0.002162958 0.006889518 ------------------------------------------------------------------- Cartesian Forces: Max 0.007578806 RMS 0.001689705 Leave Link 716 at Wed Oct 22 22:36:48 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. Internal Forces: Max 0.005327835 RMS 0.001150776 Search for a local minimum. Step number 8 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11508D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.12D-03 DEPred=-5.29D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.0182D+00 1.7759D+00 Trust test= 7.78D-01 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00414 0.00479 0.00535 0.00607 Eigenvalues --- 0.00640 0.00659 0.00678 0.00752 0.01113 Eigenvalues --- 0.01186 0.01220 0.01298 0.01335 0.01394 Eigenvalues --- 0.01485 0.01536 0.01541 0.01543 0.01550 Eigenvalues --- 0.01574 0.01594 0.01603 0.01629 0.01664 Eigenvalues --- 0.01673 0.01711 0.01879 0.01980 0.02245 Eigenvalues --- 0.02280 0.02325 0.02575 0.02643 0.02808 Eigenvalues --- 0.03041 0.03098 0.03350 0.03485 0.03684 Eigenvalues --- 0.03722 0.03864 0.04146 0.04333 0.04391 Eigenvalues --- 0.04530 0.04670 0.04732 0.04776 0.04865 Eigenvalues --- 0.04950 0.05039 0.05110 0.05166 0.05246 Eigenvalues --- 0.05326 0.05487 0.05694 0.05919 0.05942 Eigenvalues --- 0.06129 0.06254 0.06396 0.06586 0.06610 Eigenvalues --- 0.06797 0.06998 0.07057 0.07075 0.07253 Eigenvalues --- 0.07365 0.07518 0.07756 0.08033 0.08647 Eigenvalues --- 0.08747 0.09195 0.09372 0.10045 0.10096 Eigenvalues --- 0.10153 0.10299 0.10350 0.10859 0.10894 Eigenvalues --- 0.10958 0.11745 0.11931 0.12449 0.13583 Eigenvalues --- 0.13888 0.14683 0.14940 0.15535 0.15721 Eigenvalues --- 0.15857 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16025 0.16214 0.16395 Eigenvalues --- 0.16844 0.17174 0.17864 0.17985 0.18467 Eigenvalues --- 0.18827 0.19126 0.19768 0.19952 0.20139 Eigenvalues --- 0.20705 0.20976 0.21345 0.22298 0.22607 Eigenvalues --- 0.22792 0.23503 0.24322 0.24762 0.24879 Eigenvalues --- 0.24979 0.25061 0.25280 0.25853 0.25914 Eigenvalues --- 0.26254 0.26429 0.26762 0.26853 0.26972 Eigenvalues --- 0.27441 0.28101 0.29340 0.30994 0.31258 Eigenvalues --- 0.31382 0.31476 0.31554 0.31613 0.31661 Eigenvalues --- 0.31706 0.31763 0.31829 0.31868 0.31937 Eigenvalues --- 0.32007 0.32105 0.33232 0.33835 0.33997 Eigenvalues --- 0.34032 0.34110 0.34133 0.34147 0.34196 Eigenvalues --- 0.34213 0.34392 0.34408 0.34443 0.35278 Eigenvalues --- 0.37786 0.39728 0.39994 0.40572 0.41168 Eigenvalues --- 0.41827 0.42301 0.42776 0.43388 0.43738 Eigenvalues --- 0.43789 0.43899 0.44204 0.44429 0.44993 Eigenvalues --- 0.45158 0.45451 0.45912 0.46105 0.47629 Eigenvalues --- 0.53888 0.54474 0.55234 0.56382 0.57432 Eigenvalues --- 0.57671 0.57762 0.58032 0.58135 0.58254 Eigenvalues --- 0.78221 0.97716 0.99835 7.96743 RFO step: Lambda=-6.04970805D-03 EMin= 2.71726519D-03 Quartic linear search produced a step of -0.03762. Iteration 1 RMS(Cart)= 0.09568772 RMS(Int)= 0.00148221 Iteration 2 RMS(Cart)= 0.00343387 RMS(Int)= 0.00029206 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00029205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029205 ITry= 1 IFail=0 DXMaxC= 5.38D-01 DCOld= 1.00D+10 DXMaxT= 1.78D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52934 -0.00130 0.00000 -0.00294 -0.00291 2.52642 R2 2.59344 -0.00021 -0.00018 0.00230 0.00212 2.59556 R3 2.86544 -0.00294 -0.00002 -0.00404 -0.00406 2.86138 R4 2.91156 0.00060 -0.00011 0.00097 0.00086 2.91242 R5 2.06350 -0.00240 -0.00022 -0.00775 -0.00797 2.05553 R6 2.69546 -0.00039 0.00024 -0.00482 -0.00462 2.69083 R7 2.69807 0.00134 0.00001 0.00099 0.00100 2.69907 R8 2.90504 -0.00373 -0.00042 -0.00803 -0.00847 2.89657 R9 2.08024 -0.00210 -0.00024 -0.00496 -0.00520 2.07504 R10 2.67392 0.00135 0.00030 0.00003 0.00033 2.67425 R11 2.85052 0.00055 0.00005 0.00148 0.00155 2.85207 R12 2.09663 -0.00344 -0.00037 -0.00555 -0.00592 2.09071 R13 2.67888 0.00109 0.00013 0.00114 0.00127 2.68015 R14 2.05786 -0.00114 -0.00015 -0.00231 -0.00245 2.05541 R15 2.73059 -0.00154 -0.00012 0.00162 0.00150 2.73209 R16 1.83281 0.00233 0.00025 0.00201 0.00225 1.83506 R17 1.83034 0.00163 0.00022 0.00139 0.00161 1.83195 R18 2.50414 -0.00041 -0.00008 -0.00592 -0.00599 2.49814 R19 2.31158 -0.00350 -0.00014 -0.00156 -0.00170 2.30988 R20 2.73796 0.00031 0.00010 0.00232 0.00241 2.74037 R21 2.06508 -0.00001 -0.00001 -0.00027 -0.00028 2.06479 R22 2.06306 -0.00014 -0.00005 -0.00004 -0.00009 2.06297 R23 2.05844 -0.00034 -0.00004 -0.00099 -0.00103 2.05741 R24 2.90358 -0.00011 -0.00007 -0.01033 -0.01044 2.89314 R25 2.08136 -0.00196 -0.00027 -0.00401 -0.00428 2.07708 R26 2.69554 0.00103 0.00027 -0.00042 0.00029 2.69582 R27 2.90218 -0.00257 -0.00015 -0.00843 -0.00811 2.89407 R28 2.90302 -0.00234 -0.00014 -0.00434 -0.00434 2.89868 R29 2.08161 -0.00240 -0.00039 -0.00440 -0.00479 2.07682 R30 2.71651 -0.00043 0.00000 0.00129 0.00196 2.71848 R31 2.64194 0.00275 0.00029 0.00260 0.00320 2.64514 R32 2.94679 -0.00186 -0.00019 -0.00475 -0.00505 2.94174 R33 2.08357 -0.00221 -0.00019 -0.00562 -0.00580 2.07777 R34 2.66323 0.00162 0.00006 0.00259 0.00266 2.66589 R35 2.92124 -0.00296 -0.00055 -0.00350 -0.00427 2.91697 R36 2.08488 -0.00261 -0.00033 -0.00508 -0.00541 2.07947 R37 2.67541 0.00162 0.00035 -0.00117 -0.00082 2.67459 R38 2.07058 -0.00380 -0.00034 -0.00902 -0.00935 2.06123 R39 2.70182 -0.00061 -0.00015 0.00271 0.00251 2.70433 R40 1.84970 0.00112 0.00023 0.00070 0.00093 1.85063 R41 1.82997 0.00146 0.00023 0.00116 0.00139 1.83136 R42 2.55299 -0.00235 -0.00014 -0.00842 -0.00828 2.54471 R43 2.28724 0.00189 0.00000 0.00121 0.00121 2.28844 R44 6.62313 0.00227 -0.00046 0.04367 0.04280 6.66593 R45 2.73462 0.00051 0.00002 0.00071 0.00126 2.73588 R46 5.01328 0.00262 -0.00416 0.14330 0.13961 5.15289 R47 2.06161 -0.00044 -0.00004 -0.00142 -0.00145 2.06016 R48 2.06446 -0.00100 -0.00007 -0.00196 -0.00203 2.06242 R49 2.06666 -0.00047 -0.00005 -0.00070 -0.00074 2.06592 R50 6.63054 0.00197 -0.00679 0.17255 0.16515 6.79570 R51 2.94186 -0.00037 0.00036 -0.00496 -0.00475 2.93711 R52 2.07590 -0.00204 -0.00033 -0.00388 -0.00421 2.07169 R53 2.68849 -0.00046 -0.00001 -0.00158 -0.00164 2.68686 R54 2.89762 -0.00202 0.00025 -0.00959 -0.00978 2.88783 R55 2.90059 -0.00203 -0.00002 -0.01096 -0.01092 2.88967 R56 2.07302 -0.00218 -0.00029 -0.00452 -0.00481 2.06821 R57 2.67508 0.00159 0.00022 -0.00035 -0.00016 2.67491 R58 2.67395 -0.00050 0.00008 -0.00110 -0.00102 2.67293 R59 2.90642 -0.00312 -0.00049 -0.00449 -0.00493 2.90148 R60 2.07151 -0.00236 -0.00024 -0.00589 -0.00613 2.06538 R61 2.68110 -0.00096 0.00011 -0.00124 -0.00113 2.67996 R62 2.90275 0.00084 -0.00028 0.00403 0.00378 2.90653 R63 2.08685 -0.00218 -0.00022 -0.00500 -0.00522 2.08163 R64 2.68228 0.00066 0.00014 -0.00029 -0.00015 2.68213 R65 2.07293 -0.00246 -0.00021 -0.00649 -0.00670 2.06622 R66 1.82928 0.00218 0.00022 0.00227 0.00250 1.83177 R67 1.83945 0.00113 0.00019 0.00155 0.00174 1.84119 R68 1.83998 0.00137 0.00020 0.00186 0.00206 1.84203 R69 2.53278 -0.00012 -0.00012 -0.00328 -0.00340 2.52938 R70 2.29869 -0.00375 -0.00012 -0.00328 -0.00276 2.29593 R71 6.60480 -0.00030 -0.00037 0.01816 0.01715 6.62195 R72 2.72298 0.00034 0.00025 -0.00030 -0.00005 2.72293 R73 4.83283 0.00174 -0.00227 0.08605 0.08424 4.91707 R74 2.06618 0.00010 -0.00003 0.00023 0.00020 2.06639 R75 2.06630 0.00003 -0.00002 -0.00007 -0.00009 2.06620 R76 2.06034 -0.00036 -0.00005 -0.00082 -0.00087 2.05947 A1 2.19185 -0.00044 0.00009 -0.00368 -0.00395 2.18790 A2 2.15626 -0.00161 -0.00042 0.00192 0.00152 2.15778 A3 1.92832 0.00206 0.00024 0.00480 0.00507 1.93339 A4 1.93463 -0.00092 -0.00041 0.00062 0.00028 1.93491 A5 1.94379 0.00043 0.00035 -0.00023 -0.00013 1.94365 A6 1.96701 0.00533 0.00071 0.01211 0.01289 1.97990 A7 1.84954 0.00035 0.00006 -0.00100 -0.00085 1.84869 A8 1.93200 -0.00226 -0.00071 -0.00750 -0.00827 1.92373 A9 1.83089 -0.00334 -0.00004 -0.00516 -0.00514 1.82575 A10 1.96220 -0.00019 0.00023 0.00256 0.00254 1.96474 A11 1.86507 -0.00065 -0.00023 -0.00430 -0.00450 1.86057 A12 1.90493 0.00190 0.00018 0.00990 0.01017 1.91510 A13 1.87181 -0.00002 -0.00017 -0.01017 -0.01032 1.86148 A14 1.98512 -0.00144 -0.00038 -0.00277 -0.00308 1.98204 A15 1.86814 0.00041 0.00038 0.00421 0.00454 1.87267 A16 1.92176 0.00057 -0.00002 0.00529 0.00505 1.92680 A17 1.89142 -0.00089 -0.00048 -0.00364 -0.00410 1.88733 A18 1.85963 0.00004 0.00011 -0.00180 -0.00158 1.85805 A19 1.89446 -0.00025 0.00011 -0.00323 -0.00306 1.89140 A20 1.97795 0.00022 0.00016 0.00215 0.00237 1.98032 A21 1.91690 0.00025 0.00008 0.00105 0.00110 1.91800 A22 2.12822 0.00037 -0.00004 0.00337 0.00309 2.13132 A23 2.07865 -0.00022 -0.00019 -0.00079 -0.00086 2.07779 A24 2.07619 -0.00015 0.00023 -0.00267 -0.00233 2.07386 A25 2.02429 -0.00081 0.00036 -0.01131 -0.01137 2.01291 A26 2.06603 0.00009 0.00129 -0.00930 -0.00802 2.05802 A27 1.90587 0.00121 -0.00029 0.00888 0.00859 1.91447 A28 1.90041 0.00062 -0.00002 0.00419 0.00417 1.90458 A29 2.09763 0.00036 -0.00003 -0.00232 -0.00346 2.09418 A30 2.08733 -0.00293 -0.00080 0.00286 0.00095 2.08828 A31 2.09791 0.00265 0.00081 0.00145 0.00114 2.09905 A32 2.10552 0.00031 0.00051 -0.00929 -0.00878 2.09674 A33 1.93010 -0.00028 -0.00012 -0.00172 -0.00185 1.92826 A34 1.92094 0.00053 0.00001 0.00022 0.00023 1.92117 A35 1.82566 0.00099 0.00029 0.00181 0.00210 1.82777 A36 1.93103 -0.00020 0.00005 -0.00051 -0.00046 1.93057 A37 1.92422 -0.00042 -0.00015 0.00058 0.00044 1.92466 A38 1.92943 -0.00057 -0.00008 -0.00027 -0.00035 1.92908 A39 1.90475 -0.00086 -0.00022 -0.00004 -0.00002 1.90472 A40 1.96910 -0.00139 -0.00015 -0.00921 -0.01028 1.95882 A41 1.88821 0.00238 0.00024 -0.00195 -0.00213 1.88607 A42 1.91469 0.00070 -0.00016 0.00626 0.00605 1.92075 A43 1.85892 -0.00092 -0.00041 0.00434 0.00385 1.86277 A44 1.92471 0.00011 0.00066 0.00126 0.00314 1.92784 A45 1.86972 -0.00016 -0.00040 -0.00207 -0.00228 1.86744 A46 1.94329 -0.00096 -0.00024 -0.00221 -0.00321 1.94008 A47 2.04099 -0.00015 0.00005 -0.00232 -0.00255 2.03844 A48 1.92737 -0.00031 -0.00031 -0.00760 -0.00807 1.91930 A49 1.80792 0.00027 0.00056 0.00262 0.00298 1.81091 A50 1.86920 0.00135 0.00034 0.01105 0.01258 1.88178 A51 1.90186 0.00064 -0.00014 0.00238 0.00171 1.90358 A52 1.87261 -0.00070 -0.00003 -0.00674 -0.00661 1.86600 A53 1.97275 -0.00083 0.00027 -0.00734 -0.00693 1.96582 A54 1.89519 -0.00021 -0.00044 0.00161 0.00136 1.89655 A55 1.86954 0.00012 -0.00024 0.00511 0.00499 1.87453 A56 1.95043 0.00101 0.00052 0.00534 0.00572 1.95616 A57 1.98491 0.00068 0.00032 -0.00906 -0.00975 1.97517 A58 1.83106 -0.00032 -0.00035 0.00209 0.00191 1.83296 A59 1.97311 0.00089 0.00042 0.00019 0.00096 1.97407 A60 1.84793 -0.00056 -0.00023 -0.00278 -0.00278 1.84515 A61 1.88668 -0.00169 -0.00063 0.00191 0.00163 1.88830 A62 1.93604 0.00103 0.00047 0.00789 0.00818 1.94422 A63 1.80905 0.00259 0.00047 -0.00438 -0.00366 1.80538 A64 2.01908 -0.00247 -0.00055 0.00232 0.00178 2.02086 A65 1.90125 0.00048 0.00008 0.00366 0.00362 1.90487 A66 1.89668 0.00002 0.00051 -0.00454 -0.00471 1.89198 A67 1.91909 0.00004 0.00031 0.00230 0.00282 1.92191 A68 1.91506 -0.00045 -0.00072 0.00046 0.00005 1.91511 A69 2.04500 0.00108 0.00033 -0.00404 -0.00609 2.03891 A70 2.09734 0.00052 0.00003 0.00593 0.00687 2.10422 A71 1.87445 0.00099 0.00016 0.00224 0.00240 1.87685 A72 1.88785 0.00103 0.00020 0.00400 0.00421 1.89206 A73 2.00115 -0.00139 -0.00062 -0.00897 -0.00894 1.99221 A74 2.13084 -0.00008 0.00021 0.00512 0.00548 2.13632 A75 1.45560 -0.00046 0.00212 -0.04196 -0.04010 1.41550 A76 2.15044 0.00154 0.00043 0.00503 0.00419 2.15464 A77 2.47357 0.00121 -0.00042 0.02956 0.02964 2.50320 A78 2.03215 -0.00102 0.00065 -0.01096 -0.01115 2.02100 A79 1.82402 0.00149 0.00036 0.00149 0.00185 1.82587 A80 1.93101 -0.00079 -0.00106 0.00995 0.00906 1.94007 A81 1.93442 -0.00037 0.00086 -0.01235 -0.01157 1.92285 A82 1.92966 -0.00057 -0.00023 0.00492 0.00442 1.93408 A83 1.94174 -0.00042 0.00004 -0.00438 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0.00046 -0.00629 -0.00584 3.14066 D179 -1.04481 -0.00069 0.00043 -0.00997 -0.00954 -1.05435 D180 3.11173 0.00059 0.00042 0.00572 0.00614 3.11787 D181 -1.10959 0.00027 0.00027 0.00434 0.00459 -1.10500 D182 0.98228 -0.00031 0.00024 0.00066 0.00090 0.98318 D183 -0.77580 0.00021 -0.00211 0.04439 0.04229 -0.73352 D184 1.37371 0.00039 -0.00193 0.03963 0.03770 1.41141 D185 -2.85662 0.00009 -0.00233 0.04337 0.04103 -2.81559 D186 -1.04895 -0.00009 -0.00067 -0.00051 -0.00117 -1.05012 D187 1.00788 -0.00009 -0.00020 -0.00014 -0.00044 1.00744 D188 3.08841 0.00027 -0.00023 0.00197 0.00171 3.09011 D189 -3.12620 0.00016 -0.00056 0.00398 0.00347 -3.12273 D190 -1.06937 0.00016 -0.00008 0.00435 0.00419 -1.06518 D191 1.01116 0.00052 -0.00011 0.00646 0.00634 1.01750 D192 1.07714 -0.00105 -0.00091 -0.00493 -0.00579 1.07135 D193 3.13397 -0.00104 -0.00043 -0.00456 -0.00506 3.12891 D194 -1.06869 -0.00069 -0.00046 -0.00245 -0.00291 -1.07160 D195 -0.70371 0.00041 0.00051 -0.00205 -0.00151 -0.70523 D196 -2.83269 0.00020 0.00036 -0.00369 -0.00333 -2.83602 D197 1.38708 -0.00057 0.00026 -0.01081 -0.01058 1.37650 D198 -0.10508 0.00026 0.00065 0.00752 0.00805 -0.09704 D199 3.07829 0.00003 -0.00038 -0.01416 -0.01455 3.06374 D200 -2.61304 -0.00025 -0.00175 0.03271 0.03109 -2.58195 D201 -1.74860 -0.00095 0.00051 -0.04117 -0.04039 -1.78899 D202 -2.07835 -0.00011 0.00104 -0.04724 -0.04558 -2.12392 D203 -2.44277 -0.00026 -0.00002 -0.02538 -0.02505 -2.46783 D204 0.74677 -0.00075 0.00242 -0.05832 -0.05581 0.69096 D205 0.41702 0.00009 0.00294 -0.06439 -0.06099 0.35603 D206 0.05259 -0.00006 0.00189 -0.04253 -0.04047 0.01212 D207 -1.10307 0.00018 -0.00015 0.00566 0.00551 -1.09756 D208 1.05986 -0.00006 -0.00012 0.00367 0.00355 1.06340 D209 3.12167 0.00009 -0.00012 0.00477 0.00465 3.12632 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.537718 0.001800 NO RMS Displacement 0.095639 0.001200 NO Predicted change in Energy=-4.198329D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:36:49 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.628384 -0.015158 1.693725 2 6 0 -3.216089 -1.448417 -0.140250 3 6 0 -4.444404 -0.831009 -0.836887 4 6 0 -4.638005 0.648456 -0.485926 5 6 0 -4.259190 0.901698 0.952895 6 1 0 -5.324128 -1.363532 -0.451846 7 1 0 -3.968829 1.246329 -1.133055 8 1 0 -4.489043 1.869370 1.393141 9 1 0 -3.175300 -2.522508 -0.307111 10 8 0 -3.278609 -1.274536 1.271638 11 8 0 -1.981032 -0.842006 -0.523536 12 8 0 -4.378693 -1.078340 -2.228707 13 1 0 -4.117259 -0.266672 -2.693284 14 8 0 -5.991682 0.956462 -0.776097 15 1 0 -6.138031 1.904919 -0.638985 16 6 0 -3.086372 0.256078 3.081309 17 8 0 -3.572698 -0.400372 4.120607 18 8 0 -2.155255 1.034805 3.225228 19 6 0 -4.669657 -1.332370 3.944631 20 1 0 -5.512940 -0.841785 3.452630 21 1 0 -4.337652 -2.197094 3.366891 22 1 0 -4.943985 -1.630817 4.955087 23 6 0 -0.373943 -0.200967 -2.094989 24 6 0 0.933492 -1.024002 -0.205629 25 6 0 0.937058 -2.357342 -0.963978 26 6 0 -0.489347 -2.626277 -1.526446 27 6 0 -1.322199 -1.339717 -1.710316 28 1 0 0.134342 -0.457486 -3.035182 29 1 0 1.180201 -3.140982 -0.232059 30 1 0 -0.326202 -3.023172 -2.539737 31 1 0 -2.064750 -1.490793 -2.494880 32 1 0 0.188890 -1.113338 0.597737 33 8 0 0.588058 0.067706 -1.076428 34 8 0 2.110556 -0.678315 0.468403 35 8 0 1.828691 -2.357737 -2.057202 36 1 0 2.720662 -2.565493 -1.710390 37 8 0 -1.238320 -3.527891 -0.733164 38 1 0 -0.860269 -4.414106 -0.837491 39 6 0 -1.218158 1.045503 -2.376118 40 8 0 -0.919455 2.100801 -1.594799 41 8 0 -2.081470 1.066613 -3.225086 42 6 0 -1.616888 3.331193 -1.904223 43 1 0 -1.093249 4.096008 -1.330312 44 1 0 -1.573790 3.550490 -2.972483 45 1 0 -2.663598 3.258687 -1.597126 46 6 0 3.757084 1.104699 0.231961 47 6 0 5.096428 0.202718 1.988440 48 6 0 4.766895 -1.225223 1.551772 49 6 0 4.438654 -1.250933 0.052089 50 6 0 3.279215 -0.289867 -0.260504 51 1 0 4.659642 1.357288 -0.336757 52 1 0 3.890324 -1.566354 2.108366 53 1 0 5.320366 -0.906561 -0.511300 54 1 0 3.073876 -0.263433 -1.334124 55 1 0 5.156834 0.282066 3.078337 56 8 0 4.058240 1.092183 1.621468 57 8 0 6.334902 0.520419 1.383523 58 1 0 6.735104 1.262936 1.861135 59 8 0 5.815714 -2.138387 1.829861 60 1 0 6.647848 -1.689503 1.594598 61 8 0 4.114972 -2.576047 -0.340061 62 1 0 4.738791 -3.162940 0.125305 63 6 0 2.684904 2.177043 0.042672 64 8 0 2.649463 2.876727 -1.097830 65 8 0 1.844380 2.404614 0.889930 66 6 0 3.648248 2.756286 -2.129408 67 1 0 4.630044 3.069331 -1.763633 68 1 0 3.692201 1.738714 -2.527040 69 1 0 3.321812 3.437073 -2.915339 70 19 0 -0.611252 1.561244 1.060251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1370541 0.0588820 0.0573398 Leave Link 202 at Wed Oct 22 22:36:49 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6005.2346202565 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:36:49 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 643 643 643 645 646 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:36:50 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:36:50 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.001711 0.023732 -0.000332 Rot= 1.000000 -0.000027 0.000387 0.000759 Ang= -0.10 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= -2771.81482668149 Leave Link 401 at Wed Oct 22 22:37:02 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.96181274897 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96181274897 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-02 BMatP= 1.84D-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= 0.912 Goal= None Shift= 0.000 GapD= 0.912 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.74D-04 MaxDP=1.63D-02 OVMax= 2.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.74D-04 CP: 1.00D+00 E= -2771.99551158869 Delta-E= -0.033698839716 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99551158869 IErMin= 2 ErrMin= 4.45D-04 ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-04 BMatP= 1.84D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: -0.299D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.297D-01 0.103D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=5.79D-03 DE=-3.37D-02 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.80D-05 CP: 1.00D+00 1.04D+00 E= -2771.99500364855 Delta-E= 0.000507940140 Rises=F Damp=F DIIS: error= 8.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99551158869 IErMin= 2 ErrMin= 4.45D-04 ErrMax= 8.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 6.17D-04 IDIUse=3 WtCom= 2.52D-01 WtEn= 7.48D-01 Coeff-Com: -0.478D-01 0.665D+00 0.383D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.120D-01 0.650D+00 0.363D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=5.20D-03 DE= 5.08D-04 OVMax= 8.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 1.07D+00 4.49D-01 E= -2771.99618240232 Delta-E= -0.001178753768 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99618240232 IErMin= 4 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 6.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.211D-01 0.240D+00 0.187D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.239D+00 0.187D+00 0.595D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.09D-03 DE=-1.18D-03 OVMax= 1.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.47D-06 CP: 1.00D+00 1.07D+00 4.66D-01 7.25D-01 E= -2771.99620640819 Delta-E= -0.000024005878 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99620640819 IErMin= 5 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 4.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.602D-01 0.664D-01 0.388D+00 0.492D+00 Coeff: -0.658D-02 0.602D-01 0.664D-01 0.388D+00 0.492D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=3.80D-04 DE=-2.40D-05 OVMax= 6.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 1.07D+00 4.73D-01 8.18D-01 6.60D-01 E= -2771.99621557134 Delta-E= -0.000009163145 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99621557134 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-03 0.322D-02 0.121D-01 0.119D+00 0.222D+00 0.645D+00 Coeff: -0.976D-03 0.322D-02 0.121D-01 0.119D+00 0.222D+00 0.645D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.08D-04 DE=-9.16D-06 OVMax= 1.93D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.44D-07 CP: 1.00D+00 1.07D+00 4.77D-01 8.32D-01 6.95D-01 CP: 7.54D-01 E= -2771.99621587769 Delta-E= -0.000000306352 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99621587769 IErMin= 7 ErrMin= 6.06D-06 ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.658D-02-0.183D-02 0.193D-01 0.665D-01 0.381D+00 Coeff-Com: 0.541D+00 Coeff: 0.307D-03-0.658D-02-0.183D-02 0.193D-01 0.665D-01 0.381D+00 Coeff: 0.541D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=5.33D-05 DE=-3.06D-07 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.96D-07 CP: 1.00D+00 1.07D+00 4.78D-01 8.35D-01 7.05D-01 CP: 8.31D-01 6.06D-01 E= -2771.99621596409 Delta-E= -0.000000086398 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99621596409 IErMin= 8 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.439D-02-0.243D-02-0.661D-03 0.169D-01 0.163D+00 Coeff-Com: 0.334D+00 0.493D+00 Coeff: 0.286D-03-0.439D-02-0.243D-02-0.661D-03 0.169D-01 0.163D+00 Coeff: 0.334D+00 0.493D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.01D-05 DE=-8.64D-08 OVMax= 4.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.07D+00 4.77D-01 8.36D-01 7.08D-01 CP: 8.41D-01 6.81D-01 6.82D-01 E= -2771.99621597669 Delta-E= -0.000000012604 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99621597669 IErMin= 9 ErrMin= 7.04D-07 ErrMax= 7.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.125D-02-0.102D-02-0.378D-02-0.237D-02 0.241D-01 Coeff-Com: 0.935D-01 0.278D+00 0.612D+00 Coeff: 0.103D-03-0.125D-02-0.102D-02-0.378D-02-0.237D-02 0.241D-01 Coeff: 0.935D-01 0.278D+00 0.612D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=5.15D-06 DE=-1.26D-08 OVMax= 1.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 1.07D+00 4.77D-01 8.36D-01 7.09D-01 CP: 8.46D-01 7.01D-01 7.55D-01 7.75D-01 E= -2771.99621597815 Delta-E= -0.000000001455 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99621597815 IErMin=10 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-04-0.125D-03-0.246D-03-0.197D-02-0.330D-02-0.635D-02 Coeff-Com: 0.104D-01 0.924D-01 0.334D+00 0.575D+00 Coeff: 0.205D-04-0.125D-03-0.246D-03-0.197D-02-0.330D-02-0.635D-02 Coeff: 0.104D-01 0.924D-01 0.334D+00 0.575D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.09D-06 DE=-1.46D-09 OVMax= 4.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.07D+00 4.77D-01 8.36D-01 7.09D-01 CP: 8.47D-01 7.05D-01 7.74D-01 8.10D-01 7.50D-01 E= -2771.99621597810 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99621597815 IErMin=11 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-05 0.116D-03-0.309D-05-0.716D-03-0.177D-02-0.775D-02 Coeff-Com: -0.800D-02 0.150D-01 0.118D+00 0.380D+00 0.505D+00 Coeff: -0.236D-05 0.116D-03-0.309D-05-0.716D-03-0.177D-02-0.775D-02 Coeff: -0.800D-02 0.150D-01 0.118D+00 0.380D+00 0.505D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=8.75D-07 DE= 4.91D-11 OVMax= 1.87D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.94D-09 CP: 1.00D+00 1.07D+00 4.77D-01 8.36D-01 7.09D-01 CP: 8.47D-01 7.06D-01 7.80D-01 8.37D-01 7.94D-01 CP: 5.77D-01 E= -2771.99621597823 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.99621597823 IErMin=12 ErrMin= 3.52D-08 ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 5.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-05 0.758D-04 0.214D-04-0.191D-03-0.628D-03-0.361D-02 Coeff-Com: -0.551D-02-0.175D-02 0.304D-01 0.149D+00 0.279D+00 0.553D+00 Coeff: -0.336D-05 0.758D-04 0.214D-04-0.191D-03-0.628D-03-0.361D-02 Coeff: -0.551D-02-0.175D-02 0.304D-01 0.149D+00 0.279D+00 0.553D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=2.45D-07 DE=-1.29D-10 OVMax= 6.64D-07 SCF Done: E(RB3LYP) = -2771.99621598 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 KE= 2.752259214113D+03 PE=-1.849043063278D+04 EE= 6.960940582429D+03 Leave Link 502 at Wed Oct 22 22:40:31 2014, MaxMem= 1048576000 cpu: 1666.1 (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 Wed Oct 22 22:40:32 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:40:32 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 Wed Oct 22 22:41:27 2014, MaxMem= 1048576000 cpu: 439.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.11103036D+00 1.21723781D+00-8.54177862D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210372 0.000223046 0.002612470 2 6 -0.001187941 0.000826375 0.000458716 3 6 0.000329982 0.000156017 0.000188221 4 6 0.000845361 -0.000817074 -0.001032932 5 6 0.000393304 0.000925423 0.000079415 6 1 0.000397898 -0.000041544 -0.000013173 7 1 -0.000377755 -0.000108650 0.000145509 8 1 0.000572307 -0.000023410 -0.000279227 9 1 0.000349808 0.000163632 -0.000573615 10 8 -0.001356758 0.000239485 0.000786130 11 8 0.000677311 -0.003005301 -0.002710072 12 8 -0.000002880 -0.000829064 -0.000218075 13 1 0.000706240 0.000466778 0.000050016 14 8 -0.000579075 -0.000743081 0.000713020 15 1 0.000034423 0.000890313 -0.000249830 16 6 0.004525622 -0.001145402 -0.001437476 17 8 -0.002257769 -0.001529157 -0.000078047 18 8 -0.002308836 0.001264175 -0.001395777 19 6 0.000264837 -0.000269014 0.001455218 20 1 -0.000219897 -0.000067252 0.000132636 21 1 -0.000325416 0.000326980 0.000564214 22 1 -0.000514744 -0.000051141 -0.000128205 23 6 -0.001003557 0.002641065 -0.003956435 24 6 0.001903934 -0.002379855 -0.000735033 25 6 -0.002897724 -0.000092335 0.003151682 26 6 0.001107333 -0.000733431 -0.001163257 27 6 0.000329819 0.001454347 0.000658638 28 1 0.000504607 -0.000609986 0.001057370 29 1 0.000390062 0.000058235 -0.001288599 30 1 -0.000349330 -0.000209930 0.000820811 31 1 0.000132796 0.000201923 0.000138380 32 1 0.000628908 -0.000091223 -0.000571766 33 8 -0.001416757 -0.000088120 0.003918553 34 8 -0.000322198 0.001909936 0.000104360 35 8 0.005710049 0.000449963 -0.000552218 36 1 -0.000717570 -0.001040350 0.000745619 37 8 -0.000661920 0.001033483 0.001647722 38 1 0.000096543 -0.000931329 0.000096407 39 6 -0.000110115 0.000605551 -0.001367338 40 8 0.000764996 0.000607199 -0.002529651 41 8 -0.000554445 -0.001452791 -0.000420352 42 6 -0.000129544 0.002020495 0.000724325 43 1 -0.000889085 0.001029688 -0.000617877 44 1 0.001009446 -0.001329235 0.000243608 45 1 -0.000065213 0.000220530 -0.000049825 46 6 -0.000151723 0.000678187 -0.000154736 47 6 0.000960889 -0.001142331 0.000848271 48 6 0.000143944 -0.000070503 -0.001282893 49 6 -0.000604197 -0.002092975 0.000547972 50 6 0.001577422 -0.001548915 0.000006114 51 1 -0.000251787 0.000395078 0.000694465 52 1 0.000272416 -0.000687862 -0.000274798 53 1 -0.000451730 0.000433355 0.000350555 54 1 -0.000429611 -0.000256581 0.000171285 55 1 -0.000208176 -0.000002440 -0.000343273 56 8 -0.000199085 0.001039598 -0.000121869 57 8 0.000113537 -0.000065517 0.000717899 58 1 0.000566081 0.001321836 -0.000137658 59 8 -0.000700002 -0.000129954 0.000532269 60 1 -0.000217479 0.000396401 -0.000244956 61 8 -0.005007017 0.000902378 -0.003810911 62 1 0.000257852 0.000360052 -0.000030225 63 6 -0.001218852 0.001418957 0.002973653 64 8 0.000037074 0.000026941 -0.002161857 65 8 0.000420362 -0.000826453 -0.001413600 66 6 -0.000786918 0.000154389 0.000377163 67 1 0.000143347 0.000060473 -0.000130075 68 1 0.000198708 0.000031100 -0.000223584 69 1 0.000318983 -0.000124679 -0.000150065 70 19 0.001999276 -0.000396494 0.004136593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005710049 RMS 0.001256710 Leave Link 716 at Wed Oct 22 22:41:27 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 0.006524148 RMS 0.001299494 Search for a local minimum. Step number 9 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12995D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.65D-03 DEPred=-4.20D-03 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 2.9867D+00 1.8551D+00 Trust test= 6.32D-01 RLast= 6.18D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00381 0.00471 0.00539 0.00570 Eigenvalues --- 0.00617 0.00658 0.00722 0.00902 0.01091 Eigenvalues --- 0.01174 0.01256 0.01322 0.01344 0.01433 Eigenvalues --- 0.01513 0.01537 0.01542 0.01543 0.01562 Eigenvalues --- 0.01585 0.01594 0.01613 0.01645 0.01675 Eigenvalues --- 0.01678 0.01713 0.01884 0.01960 0.02207 Eigenvalues --- 0.02265 0.02331 0.02505 0.02735 0.02801 Eigenvalues --- 0.03108 0.03315 0.03411 0.03556 0.03680 Eigenvalues --- 0.03818 0.03853 0.04155 0.04342 0.04465 Eigenvalues --- 0.04548 0.04696 0.04762 0.04773 0.04879 Eigenvalues --- 0.04961 0.05062 0.05119 0.05170 0.05268 Eigenvalues --- 0.05369 0.05496 0.05775 0.05932 0.05959 Eigenvalues --- 0.06125 0.06270 0.06366 0.06585 0.06597 Eigenvalues --- 0.06738 0.06989 0.07052 0.07073 0.07169 Eigenvalues --- 0.07383 0.07515 0.07813 0.08054 0.08738 Eigenvalues --- 0.08943 0.09136 0.09479 0.10047 0.10104 Eigenvalues --- 0.10236 0.10310 0.10597 0.10834 0.10881 Eigenvalues --- 0.10928 0.11545 0.11714 0.12555 0.13425 Eigenvalues --- 0.13942 0.14571 0.15026 0.15508 0.15767 Eigenvalues --- 0.15879 0.15977 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16037 0.16142 0.16509 Eigenvalues --- 0.16995 0.17118 0.17799 0.17976 0.18463 Eigenvalues --- 0.18787 0.18943 0.19514 0.19997 0.20271 Eigenvalues --- 0.20814 0.21147 0.21566 0.22326 0.22720 Eigenvalues --- 0.23409 0.23984 0.24315 0.24650 0.24811 Eigenvalues --- 0.24963 0.25089 0.25293 0.25519 0.25980 Eigenvalues --- 0.26331 0.26578 0.26818 0.26855 0.26930 Eigenvalues --- 0.27659 0.28558 0.30060 0.31089 0.31211 Eigenvalues --- 0.31374 0.31452 0.31543 0.31605 0.31687 Eigenvalues --- 0.31723 0.31789 0.31835 0.31923 0.32004 Eigenvalues --- 0.32092 0.32125 0.32798 0.33859 0.34002 Eigenvalues --- 0.34051 0.34094 0.34134 0.34149 0.34200 Eigenvalues --- 0.34265 0.34401 0.34411 0.34698 0.35404 Eigenvalues --- 0.37995 0.39847 0.40029 0.40820 0.41061 Eigenvalues --- 0.41710 0.42268 0.42875 0.43401 0.43743 Eigenvalues --- 0.43784 0.43887 0.44116 0.44345 0.44850 Eigenvalues --- 0.45196 0.45344 0.46009 0.47596 0.47712 Eigenvalues --- 0.53888 0.54479 0.55420 0.56443 0.57250 Eigenvalues --- 0.57614 0.57744 0.58025 0.58134 0.58231 Eigenvalues --- 0.79127 0.97507 0.99757 7.96855 RFO step: Lambda=-5.36190056D-03 EMin= 2.83149575D-03 Quartic linear search produced a step of -0.09967. Iteration 1 RMS(Cart)= 0.10578775 RMS(Int)= 0.00140128 Iteration 2 RMS(Cart)= 0.00472949 RMS(Int)= 0.00022722 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00022722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022722 ITry= 1 IFail=0 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 1.86D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52642 0.00046 0.00029 -0.00131 -0.00100 2.52543 R2 2.59556 -0.00012 -0.00021 0.00189 0.00170 2.59726 R3 2.86138 -0.00136 0.00040 -0.00838 -0.00797 2.85341 R4 2.91242 -0.00147 -0.00009 -0.00164 -0.00172 2.91070 R5 2.05553 -0.00006 0.00079 -0.00478 -0.00399 2.05155 R6 2.69083 0.00183 0.00046 -0.00377 -0.00333 2.68750 R7 2.69907 0.00135 -0.00010 0.00183 0.00173 2.70080 R8 2.89657 -0.00060 0.00084 -0.00792 -0.00710 2.88947 R9 2.07504 -0.00030 0.00052 -0.00396 -0.00344 2.07160 R10 2.67425 0.00026 -0.00003 0.00008 0.00005 2.67430 R11 2.85207 0.00051 -0.00015 0.00286 0.00271 2.85478 R12 2.09071 -0.00037 0.00059 -0.00644 -0.00585 2.08486 R13 2.68015 0.00046 -0.00013 0.00139 0.00127 2.68142 R14 2.05541 -0.00025 0.00024 -0.00202 -0.00178 2.05363 R15 2.73209 -0.00170 -0.00015 -0.00422 -0.00437 2.72772 R16 1.83506 0.00055 -0.00022 0.00164 0.00142 1.83648 R17 1.83195 0.00083 -0.00016 0.00114 0.00098 1.83293 R18 2.49814 0.00345 0.00060 0.00116 0.00175 2.49990 R19 2.30988 -0.00112 0.00017 -0.00265 -0.00248 2.30740 R20 2.74037 0.00039 -0.00024 0.00077 0.00053 2.74090 R21 2.06479 0.00008 0.00003 -0.00002 0.00001 2.06480 R22 2.06297 -0.00066 0.00001 -0.00146 -0.00145 2.06152 R23 2.05741 0.00003 0.00010 -0.00062 -0.00052 2.05689 R24 2.89314 0.00183 0.00104 -0.00041 0.00052 2.89367 R25 2.07708 -0.00053 0.00043 -0.00389 -0.00346 2.07362 R26 2.69582 0.00066 -0.00003 -0.00253 -0.00193 2.69389 R27 2.89407 0.00059 0.00081 -0.00459 -0.00343 2.89064 R28 2.89868 -0.00150 0.00043 -0.00624 -0.00593 2.89275 R29 2.07682 -0.00084 0.00048 -0.00458 -0.00410 2.07272 R30 2.71848 -0.00092 -0.00020 -0.00225 -0.00170 2.71677 R31 2.64514 -0.00476 -0.00032 -0.00663 -0.00674 2.63840 R32 2.94174 -0.00013 0.00050 -0.00243 -0.00212 2.93962 R33 2.07777 -0.00081 0.00058 -0.00579 -0.00521 2.07256 R34 2.66589 0.00301 -0.00026 0.00668 0.00641 2.67230 R35 2.91697 0.00158 0.00043 -0.00053 -0.00027 2.91670 R36 2.07947 -0.00073 0.00054 -0.00535 -0.00481 2.07466 R37 2.67459 0.00121 0.00008 0.00116 0.00124 2.67583 R38 2.06123 -0.00022 0.00093 -0.00747 -0.00654 2.05469 R39 2.70433 -0.00109 -0.00025 -0.00138 -0.00180 2.70253 R40 1.85063 -0.00017 -0.00009 -0.00059 -0.00068 1.84995 R41 1.83136 0.00088 -0.00014 0.00097 0.00084 1.83220 R42 2.54471 0.00151 0.00083 -0.00049 0.00010 2.54481 R43 2.28844 0.00067 -0.00012 0.00208 0.00196 2.29040 R44 6.66593 0.00237 -0.00427 0.08752 0.08330 6.74922 R45 2.73588 0.00067 -0.00013 0.00315 0.00302 2.73890 R46 5.15289 0.00155 -0.01391 0.12229 0.10814 5.26103 R47 2.06016 -0.00003 0.00014 -0.00099 -0.00085 2.05931 R48 2.06242 -0.00047 0.00020 -0.00254 -0.00233 2.06009 R49 2.06592 0.00004 0.00007 -0.00053 -0.00046 2.06546 R50 6.79570 0.00114 -0.01646 0.13128 0.11474 6.91044 R51 2.93711 0.00049 0.00047 -0.00660 -0.00607 2.93104 R52 2.07169 -0.00048 0.00042 -0.00363 -0.00321 2.06848 R53 2.68686 0.00029 0.00016 -0.00092 -0.00073 2.68612 R54 2.88783 0.00035 0.00098 -0.00407 -0.00340 2.88443 R55 2.88967 0.00272 0.00109 0.00396 0.00493 2.89460 R56 2.06821 -0.00036 0.00048 -0.00388 -0.00340 2.06481 R57 2.67491 0.00268 0.00002 0.00498 0.00493 2.67984 R58 2.67293 0.00063 0.00010 -0.00073 -0.00063 2.67230 R59 2.90148 -0.00042 0.00049 -0.00375 -0.00328 2.89820 R60 2.06538 -0.00015 0.00061 -0.00433 -0.00372 2.06166 R61 2.67996 -0.00079 0.00011 -0.00344 -0.00333 2.67664 R62 2.90653 -0.00652 -0.00038 -0.01340 -0.01370 2.89283 R63 2.08163 -0.00040 0.00052 -0.00471 -0.00419 2.07744 R64 2.68213 0.00097 0.00002 0.00129 0.00130 2.68344 R65 2.06622 -0.00009 0.00067 -0.00481 -0.00414 2.06209 R66 1.83177 0.00118 -0.00025 0.00245 0.00220 1.83398 R67 1.84119 0.00006 -0.00017 0.00003 -0.00014 1.84105 R68 1.84203 -0.00007 -0.00020 0.00021 0.00000 1.84203 R69 2.52938 0.00204 0.00034 0.00067 0.00101 2.53039 R70 2.29593 -0.00081 0.00027 -0.00445 -0.00402 2.29192 R71 6.62195 -0.00183 -0.00171 0.01967 0.01779 6.63974 R72 2.72293 -0.00001 0.00000 -0.00196 -0.00196 2.72097 R73 4.91707 0.00023 -0.00840 0.04454 0.03634 4.95341 R74 2.06639 0.00010 -0.00002 0.00052 0.00050 2.06689 R75 2.06620 0.00006 0.00001 0.00017 0.00018 2.06639 R76 2.05947 -0.00006 0.00009 -0.00072 -0.00063 2.05884 A1 2.18790 -0.00060 0.00039 -0.00590 -0.00572 2.18218 A2 2.15778 -0.00078 -0.00015 -0.00296 -0.00307 2.15470 A3 1.93339 0.00131 -0.00051 0.00746 0.00700 1.94040 A4 1.93491 0.00011 -0.00003 0.00066 0.00068 1.93559 A5 1.94365 -0.00007 0.00001 0.00164 0.00146 1.94512 A6 1.97990 -0.00218 -0.00128 0.01187 0.01065 1.99055 A7 1.84869 -0.00006 0.00008 0.00220 0.00235 1.85104 A8 1.92373 0.00013 0.00082 -0.00774 -0.00696 1.91677 A9 1.82575 0.00230 0.00051 -0.00983 -0.00928 1.81648 A10 1.96474 0.00005 -0.00025 -0.00329 -0.00375 1.96099 A11 1.86057 0.00017 0.00045 -0.00258 -0.00210 1.85847 A12 1.91510 -0.00078 -0.00101 0.00659 0.00566 1.92076 A13 1.86148 -0.00007 0.00103 -0.00406 -0.00302 1.85846 A14 1.98204 0.00044 0.00031 -0.00106 -0.00064 1.98140 A15 1.87267 0.00021 -0.00045 0.00427 0.00379 1.87646 A16 1.92680 0.00012 -0.00050 0.00639 0.00567 1.93248 A17 1.88733 -0.00025 0.00041 -0.00516 -0.00473 1.88260 A18 1.85805 0.00043 0.00016 0.00132 0.00158 1.85963 A19 1.89140 0.00024 0.00031 -0.00390 -0.00354 1.88786 A20 1.98032 -0.00059 -0.00024 0.00002 -0.00017 1.98015 A21 1.91800 0.00006 -0.00011 0.00118 0.00104 1.91903 A22 2.13132 0.00012 -0.00031 0.00310 0.00259 2.13390 A23 2.07779 -0.00007 0.00009 -0.00050 -0.00032 2.07747 A24 2.07386 -0.00005 0.00023 -0.00272 -0.00240 2.07146 A25 2.01291 0.00008 0.00113 -0.01345 -0.01260 2.00031 A26 2.05802 -0.00139 0.00080 -0.00468 -0.00388 2.05413 A27 1.91447 -0.00056 -0.00086 0.00491 0.00406 1.91852 A28 1.90458 -0.00012 -0.00042 0.00204 0.00163 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-2.93097 0.00084 0.00533 -0.02334 -0.01788 -2.94886 D127 -0.84270 0.00049 0.00424 -0.01471 -0.01030 -0.85300 D128 1.26873 0.00010 0.00435 -0.01916 -0.01463 1.25410 D129 -2.60239 -0.00007 0.00235 -0.01971 -0.01735 -2.61974 D130 -1.10584 -0.00073 0.00420 -0.02016 -0.01609 -1.12193 D131 -0.86029 -0.00062 0.00266 -0.01982 -0.01722 -0.87752 D132 -0.66555 0.00040 -0.00236 0.01166 0.00933 -0.65623 D133 0.83100 -0.00026 -0.00051 0.01121 0.01059 0.84159 D134 1.07655 -0.00015 -0.00206 0.01155 0.00946 1.08600 D135 1.73423 0.00032 0.00240 -0.01604 -0.01361 1.72063 D136 -3.05240 -0.00034 0.00425 -0.01649 -0.01234 -3.06474 D137 -2.80685 -0.00023 0.00271 -0.01615 -0.01348 -2.82033 D138 3.12545 -0.00222 0.00118 -0.05056 -0.04920 3.07625 D139 1.06130 -0.00055 0.00122 -0.03954 -0.03829 1.02301 D140 -1.02781 -0.00003 0.00136 -0.04377 -0.04237 -1.07017 D141 1.03279 -0.00132 0.00090 -0.04159 -0.04051 0.99228 D142 -1.03136 0.00034 0.00094 -0.03058 -0.02961 -1.06097 D143 -3.12047 0.00087 0.00108 -0.03481 -0.03368 3.12904 D144 -1.03771 -0.00370 0.00140 -0.06234 -0.06045 -1.09816 D145 -3.10186 -0.00204 0.00144 -0.05133 -0.04954 3.13178 D146 1.09222 -0.00151 0.00158 -0.05556 -0.05361 1.03861 D147 1.06782 -0.00092 -0.00187 0.01134 0.00943 1.07725 D148 -1.00033 -0.00141 -0.00229 0.01747 0.01515 -0.98518 D149 -3.08341 -0.00225 -0.00232 0.01347 0.01103 -3.07239 D150 -1.57944 -0.00007 -0.00460 0.03745 0.03269 -1.54675 D151 1.54227 -0.00081 -0.00696 0.01136 0.00418 1.54645 D152 0.82863 -0.00182 -0.00299 -0.00004 -0.00310 0.82553 D153 0.50604 -0.00009 -0.00446 0.03233 0.02793 0.53397 D154 -2.65543 -0.00084 -0.00682 0.00624 -0.00058 -2.65601 D155 2.91411 -0.00185 -0.00285 -0.00516 -0.00786 2.90625 D156 2.57715 0.00097 -0.00466 0.04100 0.03624 2.61339 D157 -0.58433 0.00023 -0.00702 0.01491 0.00774 -0.57659 D158 -1.29797 -0.00078 -0.00306 0.00351 0.00045 -1.29751 D159 2.96254 -0.00063 -0.00092 -0.01255 -0.01355 2.94899 D160 0.88903 -0.00024 -0.00129 -0.00791 -0.00923 0.87979 D161 -1.17678 -0.00008 -0.00019 -0.00940 -0.00962 -1.18640 D162 0.93739 0.00037 -0.00044 -0.01617 -0.01663 0.92076 D163 -1.13612 0.00075 -0.00081 -0.01153 -0.01232 -1.14844 D164 3.08126 0.00091 0.00029 -0.01303 -0.01271 3.06856 D165 -1.20774 -0.00015 0.00062 -0.02401 -0.02344 -1.23118 D166 3.00193 0.00023 0.00025 -0.01937 -0.01912 2.98281 D167 0.93613 0.00039 0.00135 -0.02086 -0.01951 0.91662 D168 -0.99492 -0.00110 0.00151 0.00390 0.00526 -0.98966 D169 -3.09119 -0.00007 0.00160 0.00131 0.00284 -3.08835 D170 1.07850 0.00054 0.00176 0.01119 0.01287 1.09137 D171 -2.79586 -0.00075 0.00412 -0.03665 -0.03259 -2.82845 D172 -0.68109 -0.00008 0.00525 -0.04352 -0.03829 -0.71939 D173 1.36655 -0.00034 0.00420 -0.04923 -0.04494 1.32162 D174 -0.99196 0.00050 -0.00026 0.01842 0.01822 -0.97374 D175 1.06836 0.00056 -0.00011 0.01624 0.01620 1.08456 D176 -3.12666 0.00339 0.00026 0.03584 0.03621 -3.09045 D177 1.08034 -0.00023 0.00043 0.01374 0.01416 1.09451 D178 3.14066 -0.00017 0.00058 0.01156 0.01215 -3.13038 D179 -1.05435 0.00266 0.00095 0.03115 0.03215 -1.02220 D180 3.11787 -0.00055 -0.00061 0.01346 0.01285 3.13072 D181 -1.10500 -0.00049 -0.00046 0.01129 0.01083 -1.09416 D182 0.98318 0.00234 -0.00009 0.03088 0.03083 1.01401 D183 -0.73352 -0.00048 -0.00421 0.01838 0.01414 -0.71937 D184 1.41141 0.00030 -0.00376 0.02482 0.02109 1.43250 D185 -2.81559 0.00000 -0.00409 0.02065 0.01657 -2.79903 D186 -1.05012 -0.00090 0.00012 0.01023 0.01063 -1.03949 D187 1.00744 -0.00010 0.00004 0.01200 0.01185 1.01929 D188 3.09011 0.00048 -0.00017 0.02592 0.02579 3.11590 D189 -3.12273 -0.00049 -0.00035 0.01265 0.01258 -3.11015 D190 -1.06518 0.00031 -0.00042 0.01442 0.01380 -1.05137 D191 1.01750 0.00088 -0.00063 0.02833 0.02774 1.04524 D192 1.07135 0.00122 0.00058 0.00926 0.01015 1.08151 D193 3.12891 0.00203 0.00050 0.01103 0.01137 3.14028 D194 -1.07160 0.00260 0.00029 0.02494 0.02531 -1.04629 D195 -0.70523 -0.00107 0.00015 -0.01688 -0.01681 -0.72204 D196 -2.83602 -0.00059 0.00033 -0.00311 -0.00278 -2.83880 D197 1.37650 0.00128 0.00105 -0.00191 -0.00077 1.37573 D198 -0.09704 -0.00077 -0.00080 -0.01764 -0.01846 -0.11550 D199 3.06374 -0.00005 0.00145 0.00745 0.00881 3.07255 D200 -2.58195 0.00065 -0.00310 0.02110 0.01812 -2.56383 D201 -1.78899 0.00174 0.00403 0.03622 0.04006 -1.74893 D202 -2.12392 0.00148 0.00454 0.03929 0.04365 -2.08027 D203 -2.46783 0.00127 0.00250 0.04941 0.05158 -2.41625 D204 0.69096 0.00006 0.00556 0.00289 0.00847 0.69943 D205 0.35603 -0.00020 0.00608 0.00595 0.01206 0.36809 D206 0.01212 -0.00041 0.00403 0.01608 0.01999 0.03212 D207 -1.09756 -0.00005 -0.00055 0.00289 0.00234 -1.09522 D208 1.06340 -0.00004 -0.00035 0.00175 0.00139 1.06480 D209 3.12632 0.00003 -0.00046 0.00285 0.00239 3.12871 Item Value Threshold Converged? Maximum Force 0.006524 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.382047 0.001800 NO RMS Displacement 0.105798 0.001200 NO Predicted change in Energy=-3.637618D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:41:27 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723407 -0.083776 1.658565 2 6 0 -3.236651 -1.494309 -0.161584 3 6 0 -4.477104 -0.938114 -0.885722 4 6 0 -4.749817 0.524329 -0.532380 5 6 0 -4.373788 0.806469 0.903298 6 1 0 -5.335481 -1.512242 -0.517868 7 1 0 -4.118732 1.153116 -1.183184 8 1 0 -4.618518 1.777487 1.325463 9 1 0 -3.129784 -2.559946 -0.339324 10 8 0 -3.344427 -1.339491 1.248013 11 8 0 -2.019093 -0.823189 -0.492908 12 8 0 -4.372511 -1.172984 -2.277350 13 1 0 -4.131205 -0.350234 -2.734836 14 8 0 -6.120592 0.759269 -0.813793 15 1 0 -6.313249 1.702749 -0.697491 16 6 0 -3.173400 0.231154 3.029073 17 8 0 -3.625451 -0.404509 4.097538 18 8 0 -2.260713 1.035632 3.132599 19 6 0 -4.716672 -1.353695 3.987988 20 1 0 -5.578351 -0.890104 3.501704 21 1 0 -4.393937 -2.237602 3.436053 22 1 0 -4.962452 -1.615884 5.015410 23 6 0 -0.348534 -0.125236 -1.989885 24 6 0 0.927237 -0.956703 -0.079751 25 6 0 0.951693 -2.278272 -0.851853 26 6 0 -0.460741 -2.561123 -1.439099 27 6 0 -1.295550 -1.280993 -1.654995 28 1 0 0.216212 -0.388350 -2.893174 29 1 0 1.193010 -3.062475 -0.124078 30 1 0 -0.282628 -2.974886 -2.440290 31 1 0 -1.998973 -1.438871 -2.468924 32 1 0 0.203364 -1.071811 0.736217 33 8 0 0.551941 0.148454 -0.919175 34 8 0 2.118682 -0.597986 0.553579 35 8 0 1.884216 -2.255907 -1.914695 36 1 0 2.758002 -2.487078 -1.538657 37 8 0 -1.225077 -3.438028 -0.631728 38 1 0 -0.853021 -4.330461 -0.703700 39 6 0 -1.173133 1.119359 -2.322872 40 8 0 -0.836794 2.201834 -1.595821 41 8 0 -2.021634 1.127738 -3.188313 42 6 0 -1.519691 3.428033 -1.957400 43 1 0 -0.995162 4.220093 -1.423503 44 1 0 -1.480803 3.594654 -3.034041 45 1 0 -2.564047 3.373635 -1.639597 46 6 0 3.805851 1.132762 0.241582 47 6 0 5.155098 0.133070 1.929108 48 6 0 4.765288 -1.272936 1.462771 49 6 0 4.370847 -1.248523 -0.019101 50 6 0 3.248781 -0.231438 -0.242510 51 1 0 4.705593 1.345178 -0.344487 52 1 0 3.903068 -1.601842 2.044702 53 1 0 5.238023 -0.928995 -0.614455 54 1 0 2.977788 -0.186871 -1.298595 55 1 0 5.251154 0.177553 3.016618 56 8 0 4.142698 1.077213 1.621411 57 8 0 6.390318 0.423908 1.305105 58 1 0 6.815242 1.159837 1.773844 59 8 0 5.793556 -2.224960 1.669036 60 1 0 6.629979 -1.788689 1.425705 61 8 0 3.944615 -2.537154 -0.436469 62 1 0 4.556270 -3.177218 -0.028602 63 6 0 2.785751 2.254001 0.062581 64 8 0 2.749497 2.924322 -1.096016 65 8 0 1.969141 2.531332 0.915337 66 6 0 3.720287 2.734345 -2.142306 67 1 0 4.722351 3.015641 -1.806103 68 1 0 3.716630 1.705630 -2.513034 69 1 0 3.408875 3.405267 -2.942228 70 19 0 -0.522171 1.745799 1.132513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1378779 0.0581571 0.0566778 Leave Link 202 at Wed Oct 22 22:41:27 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5991.0782174548 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:41:27 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 644 644 644 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:41:29 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:41:29 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.005452 0.029372 0.011255 Rot= 0.999999 -0.001247 0.000292 -0.000046 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= -2771.81636051197 Leave Link 401 at Wed Oct 22 22:41:41 2014, MaxMem= 1048576000 cpu: 96.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.96067158053 DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96067158053 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.93D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-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=3.91D-04 MaxDP=1.51D-02 OVMax= 1.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.91D-04 CP: 9.99D-01 E= -2771.99461082464 Delta-E= -0.033939244115 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99461082464 IErMin= 2 ErrMin= 4.49D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-04 BMatP= 1.93D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: -0.187D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.186D-01 0.102D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=6.50D-03 DE=-3.39D-02 OVMax= 5.91D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 9.99D-01 1.02D+00 E= -2771.99430337898 Delta-E= 0.000307445660 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99461082464 IErMin= 2 ErrMin= 4.49D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 6.56D-04 IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01 Coeff-Com: -0.422D-01 0.624D+00 0.418D+00 Coeff-En: 0.000D+00 0.595D+00 0.405D+00 Coeff: -0.129D-01 0.604D+00 0.409D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=4.71D-03 DE= 3.07D-04 OVMax= 4.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.04D-05 CP: 9.99D-01 1.06D+00 4.75D-01 E= -2771.99530863739 Delta-E= -0.001005258402 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99530863739 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 6.56D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.191D-01 0.227D+00 0.209D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D-01 0.227D+00 0.208D+00 0.584D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.14D-03 DE=-1.01D-03 OVMax= 1.91D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.80D-06 CP: 9.99D-01 1.06D+00 4.91D-01 7.01D-01 E= -2771.99533185692 Delta-E= -0.000023219529 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99533185692 IErMin= 5 ErrMin= 7.31D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 4.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-02 0.719D-01 0.846D-01 0.382D+00 0.468D+00 Coeff: -0.716D-02 0.719D-01 0.846D-01 0.382D+00 0.468D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=5.27D-04 DE=-2.32D-05 OVMax= 9.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 9.99D-01 1.06D+00 4.97D-01 7.79D-01 6.34D-01 E= -2771.99533977503 Delta-E= -0.000007918119 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99533977503 IErMin= 6 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-07 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.948D-02 0.198D-01 0.140D+00 0.272D+00 0.560D+00 Coeff: -0.145D-02 0.948D-02 0.198D-01 0.140D+00 0.272D+00 0.560D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.14D-04 DE=-7.92D-06 OVMax= 2.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.19D-07 CP: 9.99D-01 1.06D+00 5.01D-01 7.90D-01 6.81D-01 CP: 6.75D-01 E= -2771.99534043006 Delta-E= -0.000000655029 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99534043006 IErMin= 7 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 8.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.439D-02-0.726D-03 0.236D-01 0.795D-01 0.285D+00 Coeff-Com: 0.617D+00 Coeff: 0.141D-03-0.439D-02-0.726D-03 0.236D-01 0.795D-01 0.285D+00 Coeff: 0.617D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=3.06D-05 DE=-6.55D-07 OVMax= 6.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 9.99D-01 1.06D+00 5.01D-01 7.93D-01 6.91D-01 CP: 7.15D-01 7.03D-01 E= -2771.99534048438 Delta-E= -0.000000054311 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99534048438 IErMin= 8 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 7.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.335D-02-0.210D-02 0.171D-02 0.222D-01 0.115D+00 Coeff-Com: 0.353D+00 0.513D+00 Coeff: 0.199D-03-0.335D-02-0.210D-02 0.171D-02 0.222D-01 0.115D+00 Coeff: 0.353D+00 0.513D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.27D-05 DE=-5.43D-08 OVMax= 2.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 9.99D-01 1.06D+00 5.01D-01 7.94D-01 6.93D-01 CP: 7.30D-01 7.58D-01 6.88D-01 E= -2771.99534049183 Delta-E= -0.000000007458 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99534049183 IErMin= 9 ErrMin= 6.95D-07 ErrMax= 6.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-04-0.134D-02-0.112D-02-0.232D-02 0.199D-02 0.284D-01 Coeff-Com: 0.122D+00 0.293D+00 0.559D+00 Coeff: 0.960D-04-0.134D-02-0.112D-02-0.232D-02 0.199D-02 0.284D-01 Coeff: 0.122D+00 0.293D+00 0.559D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=5.12D-06 DE=-7.46D-09 OVMax= 9.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.82D-08 CP: 9.99D-01 1.06D+00 5.01D-01 7.94D-01 6.94D-01 CP: 7.32D-01 7.69D-01 7.40D-01 7.74D-01 E= -2771.99534049291 Delta-E= -0.000000001075 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99534049291 IErMin=10 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.213D-03-0.301D-03-0.169D-02-0.264D-02-0.295D-02 Coeff-Com: 0.116D-01 0.867D-01 0.343D+00 0.567D+00 Coeff: 0.229D-04-0.213D-03-0.301D-03-0.169D-02-0.264D-02-0.295D-02 Coeff: 0.116D-01 0.867D-01 0.343D+00 0.567D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.27D-06 DE=-1.08D-09 OVMax= 3.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 9.99D-01 1.06D+00 5.01D-01 7.95D-01 6.94D-01 CP: 7.33D-01 7.74D-01 7.57D-01 8.38D-01 7.31D-01 E= -2771.99534049298 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99534049298 IErMin=11 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-07 0.695D-04-0.154D-04-0.654D-03-0.182D-02-0.582D-02 Coeff-Com: -0.110D-01 0.657D-02 0.118D+00 0.346D+00 0.549D+00 Coeff: -0.868D-07 0.695D-04-0.154D-04-0.654D-03-0.182D-02-0.582D-02 Coeff: -0.110D-01 0.657D-02 0.118D+00 0.346D+00 0.549D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=7.42D-07 DE=-6.73D-11 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2771.99534049 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0071 KE= 2.752389006555D+03 PE=-1.846267516975D+04 EE= 6.947212605243D+03 Leave Link 502 at Wed Oct 22 22:44:55 2014, MaxMem= 1048576000 cpu: 1548.8 (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 Wed Oct 22 22:44:56 2014, MaxMem= 1048576000 cpu: 3.4 (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 Wed Oct 22 22:44:56 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 Wed Oct 22 22:45:50 2014, MaxMem= 1048576000 cpu: 435.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.41502602D+00 1.30774250D+00 1.52109977D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968952 -0.000400201 0.000463536 2 6 0.000290685 0.000743799 0.000833204 3 6 0.001867588 0.001466136 0.001182625 4 6 0.000422601 0.000630636 0.000596803 5 6 -0.000572763 0.000249695 -0.000239591 6 1 -0.000315344 -0.001213342 -0.000271199 7 1 0.000938474 0.001649683 -0.000914686 8 1 0.000258621 0.000471386 -0.000115479 9 1 -0.000919584 -0.000253786 -0.000323860 10 8 -0.003365397 0.000418487 0.002562231 11 8 0.002354686 -0.000606573 -0.005210558 12 8 0.000345885 -0.001285266 -0.001189601 13 1 0.000476038 -0.000077666 0.001362375 14 8 -0.001063104 -0.000175514 0.000534454 15 1 0.000311568 0.000337485 -0.000196352 16 6 0.002946590 -0.002387408 -0.002288683 17 8 -0.001722838 -0.001355208 0.000753705 18 8 0.001125165 0.003273352 0.000197764 19 6 0.000316094 0.000969225 0.000149377 20 1 -0.000105942 -0.000081618 -0.000143360 21 1 0.000212401 -0.000004763 -0.000172737 22 1 -0.000192045 0.000009732 0.000227884 23 6 -0.002456364 -0.000907822 -0.001682315 24 6 0.000803574 -0.002426726 -0.002467102 25 6 0.000095892 0.000205916 -0.002595968 26 6 0.002390982 0.000761598 -0.000436416 27 6 -0.001858918 0.001766359 0.002953915 28 1 0.000873123 -0.000094574 -0.000643207 29 1 -0.000006759 -0.001360265 0.000318642 30 1 0.000246559 -0.001872139 0.000066373 31 1 -0.001112498 0.000277257 -0.002423423 32 1 -0.000365204 0.001254649 0.000921478 33 8 -0.002218006 0.000657457 0.002871832 34 8 0.000341347 0.003863580 0.002351545 35 8 -0.011608622 0.002779276 -0.006175253 36 1 -0.000558159 -0.003187062 -0.000959660 37 8 0.001492283 -0.001990797 0.000718314 38 1 0.000427936 -0.000390208 -0.000242520 39 6 0.001299675 0.000065559 -0.004492361 40 8 -0.000900826 0.002070796 -0.000841154 41 8 -0.000168187 -0.001748502 0.002562585 42 6 -0.001339080 0.000945295 0.001489630 43 1 0.000392186 0.000109989 -0.000140854 44 1 0.000855003 -0.001067756 -0.000395155 45 1 -0.000546152 0.000649855 -0.000574368 46 6 0.000650656 -0.001072653 0.000300325 47 6 0.001422794 0.000533963 0.000638504 48 6 0.000024481 -0.001595457 -0.002036405 49 6 0.000203332 0.004477896 0.001471936 50 6 0.000338514 -0.001064919 -0.000995334 51 1 0.000828575 0.000271732 0.000071768 52 1 -0.000730980 -0.000956725 0.000505752 53 1 0.000777990 -0.001132602 -0.000560899 54 1 -0.000783421 0.000590448 -0.000369441 55 1 -0.000907287 -0.000396260 0.000909597 56 8 0.000273732 0.001483368 -0.000006695 57 8 0.000018133 0.000320242 -0.000544653 58 1 0.000021389 0.000305643 -0.000206462 59 8 0.000230220 -0.000314723 0.001187834 60 1 0.000056154 0.000082279 -0.000209679 61 8 0.010081783 -0.001969218 0.007699374 62 1 0.000520214 -0.001130373 -0.000572177 63 6 -0.001877502 -0.000462156 0.001775088 64 8 0.001056370 -0.000115706 -0.002274421 65 8 -0.001542200 -0.000162268 0.002407217 66 6 0.000166556 0.000441475 -0.000467606 67 1 0.000005085 0.000144266 -0.000026421 68 1 -0.000021105 0.000077152 -0.000146570 69 1 -0.000034145 0.000124575 -0.000167219 70 19 0.000500448 -0.001219985 0.003634172 ------------------------------------------------------------------- Cartesian Forces: Max 0.011608622 RMS 0.001841448 Leave Link 716 at Wed Oct 22 22:45:50 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. Internal Forces: Max 0.021743421 RMS 0.003511313 Search for a local minimum. Step number 10 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35113D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 8.75D-04 DEPred=-3.64D-03 R=-2.41D-01 Trust test=-2.41D-01 RLast= 5.31D-01 DXMaxT set to 9.28D-01 ITU= -1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52302. Iteration 1 RMS(Cart)= 0.05506348 RMS(Int)= 0.00039219 Iteration 2 RMS(Cart)= 0.00130412 RMS(Int)= 0.00006041 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00006041 ITry= 1 IFail=0 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 9.28D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52543 0.00045 0.00052 0.00000 0.00051 2.52594 R2 2.59726 0.00016 -0.00089 0.00000 -0.00089 2.59636 R3 2.85341 -0.00010 0.00417 0.00000 0.00417 2.85758 R4 2.91070 -0.00188 0.00090 0.00000 0.00090 2.91160 R5 2.05155 0.00021 0.00208 0.00000 0.00208 2.05363 R6 2.68750 0.00214 0.00174 0.00000 0.00175 2.68925 R7 2.70080 -0.00095 -0.00091 0.00000 -0.00091 2.69990 R8 2.88947 0.00202 0.00372 0.00000 0.00372 2.89319 R9 2.07160 0.00079 0.00180 0.00000 0.00180 2.07340 R10 2.67430 0.00011 -0.00003 0.00000 -0.00003 2.67427 R11 2.85478 -0.00061 -0.00142 0.00000 -0.00142 2.85336 R12 2.08486 0.00201 0.00306 0.00000 0.00306 2.08792 R13 2.68142 0.00068 -0.00066 0.00000 -0.00066 2.68076 R14 2.05363 0.00032 0.00093 0.00000 0.00093 2.05456 R15 2.72772 -0.00228 0.00228 0.00000 0.00228 2.73001 R16 1.83648 -0.00059 -0.00074 0.00000 -0.00074 1.83574 R17 1.83293 0.00024 -0.00051 0.00000 -0.00051 1.83242 R18 2.49990 0.00140 -0.00092 0.00000 -0.00092 2.49898 R19 2.30740 0.00302 0.00130 0.00000 0.00130 2.30870 R20 2.74090 -0.00077 -0.00028 0.00000 -0.00028 2.74062 R21 2.06480 0.00011 -0.00001 0.00000 -0.00001 2.06480 R22 2.06152 0.00015 0.00076 0.00000 0.00076 2.06228 R23 2.05689 0.00026 0.00027 0.00000 0.00027 2.05717 R24 2.89367 -0.00342 -0.00027 0.00000 -0.00025 2.89342 R25 2.07362 0.00100 0.00181 0.00000 0.00181 2.07543 R26 2.69389 0.00287 0.00101 0.00000 0.00085 2.69474 R27 2.89064 -0.00058 0.00179 0.00000 0.00170 2.89234 R28 2.89275 0.00957 0.00310 0.00000 0.00313 2.89588 R29 2.07272 0.00079 0.00214 0.00000 0.00214 2.07486 R30 2.71677 0.00268 0.00089 0.00000 0.00069 2.71746 R31 2.63840 0.01697 0.00353 0.00000 0.00347 2.64187 R32 2.93962 -0.00198 0.00111 0.00000 0.00116 2.94079 R33 2.07256 0.00118 0.00272 0.00000 0.00272 2.07528 R34 2.67230 -0.00267 -0.00335 0.00000 -0.00335 2.66894 R35 2.91670 0.00111 0.00014 0.00000 0.00018 2.91689 R36 2.07466 0.00068 0.00251 0.00000 0.00251 2.07718 R37 2.67583 0.00071 -0.00065 0.00000 -0.00065 2.67518 R38 2.05469 0.00249 0.00342 0.00000 0.00342 2.05811 R39 2.70253 0.00350 0.00094 0.00000 0.00098 2.70351 R40 1.84995 -0.00012 0.00036 0.00000 0.00036 1.85031 R41 1.83220 0.00054 -0.00044 0.00000 -0.00044 1.83176 R42 2.54481 0.00110 -0.00005 0.00000 0.00000 2.54481 R43 2.29040 -0.00172 -0.00102 0.00000 -0.00102 2.28938 R44 6.74922 0.00002 -0.04356 0.00000 -0.04356 6.70566 R45 2.73890 -0.00008 -0.00158 0.00000 -0.00159 2.73731 R46 5.26103 0.00109 -0.05656 0.00000 -0.05651 5.20452 R47 2.05931 0.00020 0.00044 0.00000 0.00044 2.05975 R48 2.06009 0.00026 0.00122 0.00000 0.00122 2.06131 R49 2.06546 0.00032 0.00024 0.00000 0.00024 2.06570 R50 6.91044 0.00069 -0.06001 0.00000 -0.05998 6.85046 R51 2.93104 0.00494 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-2.61067 D130 -1.12193 0.00205 0.00841 0.00000 0.00844 -1.11349 D131 -0.87752 0.00078 0.00901 0.00000 0.00903 -0.86848 D132 -0.65623 -0.00089 -0.00488 0.00000 -0.00489 -0.66111 D133 0.84159 0.00195 -0.00554 0.00000 -0.00552 0.83607 D134 1.08600 0.00067 -0.00495 0.00000 -0.00493 1.08107 D135 1.72063 -0.00080 0.00712 0.00000 0.00711 1.72773 D136 -3.06474 0.00204 0.00645 0.00000 0.00647 -3.05827 D137 -2.82033 0.00076 0.00705 0.00000 0.00706 -2.81327 D138 3.07625 0.00553 0.02573 0.00000 0.02569 3.10194 D139 1.02301 0.00117 0.02003 0.00000 0.02002 1.04303 D140 -1.07017 -0.00020 0.02216 0.00000 0.02214 -1.04803 D141 0.99228 0.00354 0.02119 0.00000 0.02115 1.01342 D142 -1.06097 -0.00082 0.01549 0.00000 0.01548 -1.04549 D143 3.12904 -0.00219 0.01761 0.00000 0.01760 -3.13654 D144 -1.09816 0.00879 0.03161 0.00000 0.03149 -1.06666 D145 3.13178 0.00443 0.02591 0.00000 0.02582 -3.12558 D146 1.03861 0.00306 0.02804 0.00000 0.02795 1.06655 D147 1.07725 0.00168 -0.00493 0.00000 -0.00493 1.07233 D148 -0.98518 0.00350 -0.00793 0.00000 -0.00792 -0.99310 D149 -3.07239 0.00688 -0.00577 0.00000 -0.00572 -3.07811 D150 -1.54675 0.00185 -0.01710 0.00000 -0.01706 -1.56381 D151 1.54645 0.00244 -0.00219 0.00000 -0.00213 1.54432 D152 0.82553 0.00664 0.00162 0.00000 0.00164 0.82717 D153 0.53397 0.00195 -0.01461 0.00000 -0.01462 0.51935 D154 -2.65601 0.00254 0.00030 0.00000 0.00031 -2.65571 D155 2.90625 0.00673 0.00411 0.00000 0.00408 2.91033 D156 2.61339 -0.00113 -0.01895 0.00000 -0.01894 2.59445 D157 -0.57659 -0.00054 -0.00405 0.00000 -0.00401 -0.58060 D158 -1.29751 0.00365 -0.00024 0.00000 -0.00024 -1.29775 D159 2.94899 0.00016 0.00708 0.00000 0.00710 2.95609 D160 0.87979 -0.00029 0.00483 0.00000 0.00484 0.88463 D161 -1.18640 0.00025 0.00503 0.00000 0.00504 -1.18136 D162 0.92076 -0.00192 0.00870 0.00000 0.00870 0.92946 D163 -1.14844 -0.00237 0.00644 0.00000 0.00644 -1.14200 D164 3.06856 -0.00184 0.00665 0.00000 0.00664 3.07519 D165 -1.23118 0.00036 0.01226 0.00000 0.01227 -1.21891 D166 2.98281 -0.00009 0.01000 0.00000 0.01000 2.99281 D167 0.91662 0.00045 0.01020 0.00000 0.01020 0.92682 D168 -0.98966 0.00356 -0.00275 0.00000 -0.00271 -0.99237 D169 -3.08835 0.00150 -0.00149 0.00000 -0.00147 -3.08982 D170 1.09137 0.00158 -0.00673 0.00000 -0.00671 1.08466 D171 -2.82845 0.00030 0.01705 0.00000 0.01707 -2.81139 D172 -0.71939 0.00005 0.02003 0.00000 0.02003 -0.69935 D173 1.32162 -0.00090 0.02350 0.00000 0.02348 1.34510 D174 -0.97374 -0.00156 -0.00953 0.00000 -0.00954 -0.98329 D175 1.08456 -0.00169 -0.00847 0.00000 -0.00849 1.07607 D176 -3.09045 -0.00790 -0.01894 0.00000 -0.01897 -3.10941 D177 1.09451 0.00113 -0.00741 0.00000 -0.00741 1.08710 D178 -3.13038 0.00100 -0.00635 0.00000 -0.00635 -3.13673 D179 -1.02220 -0.00522 -0.01681 0.00000 -0.01683 -1.03903 D180 3.13072 0.00115 -0.00672 0.00000 -0.00672 3.12400 D181 -1.09416 0.00102 -0.00566 0.00000 -0.00567 -1.09983 D182 1.01401 -0.00519 -0.01613 0.00000 -0.01614 0.99787 D183 -0.71937 0.00076 -0.00740 0.00000 -0.00739 -0.72676 D184 1.43250 -0.00041 -0.01103 0.00000 -0.01103 1.42146 D185 -2.79903 -0.00065 -0.00866 0.00000 -0.00867 -2.80769 D186 -1.03949 0.00111 -0.00556 0.00000 -0.00563 -1.04512 D187 1.01929 0.00071 -0.00620 0.00000 -0.00615 1.01314 D188 3.11590 -0.00079 -0.01349 0.00000 -0.01350 3.10240 D189 -3.11015 0.00017 -0.00658 0.00000 -0.00665 -3.11680 D190 -1.05137 -0.00023 -0.00722 0.00000 -0.00717 -1.05854 D191 1.04524 -0.00174 -0.01451 0.00000 -0.01452 1.03072 D192 1.08151 -0.00293 -0.00531 0.00000 -0.00539 1.07611 D193 3.14028 -0.00333 -0.00595 0.00000 -0.00591 3.13437 D194 -1.04629 -0.00483 -0.01324 0.00000 -0.01326 -1.05955 D195 -0.72204 0.00215 0.00879 0.00000 0.00882 -0.71323 D196 -2.83880 -0.00011 0.00145 0.00000 0.00145 -2.83734 D197 1.37573 -0.00329 0.00040 0.00000 0.00038 1.37611 D198 -0.11550 0.00129 0.00966 0.00000 0.00966 -0.10584 D199 3.07255 0.00077 -0.00461 0.00000 -0.00458 3.06797 D200 -2.56383 -0.00292 -0.00948 0.00000 -0.00951 -2.57334 D201 -1.74893 -0.00309 -0.02095 0.00000 -0.02091 -1.76984 D202 -2.08027 -0.00289 -0.02283 0.00000 -0.02280 -2.10307 D203 -2.41625 -0.00288 -0.02698 0.00000 -0.02690 -2.44315 D204 0.69943 0.00038 -0.00443 0.00000 -0.00444 0.69500 D205 0.36809 0.00058 -0.00631 0.00000 -0.00632 0.36177 D206 0.03212 0.00058 -0.01046 0.00000 -0.01043 0.02169 D207 -1.09522 -0.00013 -0.00122 0.00000 -0.00122 -1.09644 D208 1.06480 0.00010 -0.00073 0.00000 -0.00073 1.06407 D209 3.12871 0.00003 -0.00125 0.00000 -0.00125 3.12746 Item Value Threshold Converged? Maximum Force 0.021743 0.000450 NO RMS Force 0.003511 0.000300 NO Maximum Displacement 0.202440 0.001800 NO RMS Displacement 0.055211 0.001200 NO Predicted change in Energy=-2.023549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:45:51 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675276 -0.047830 1.677244 2 6 0 -3.227242 -1.470321 -0.150541 3 6 0 -4.461695 -0.881792 -0.860240 4 6 0 -4.693072 0.590013 -0.507750 5 6 0 -4.315441 0.856622 0.929684 6 1 0 -5.331603 -1.434287 -0.483608 7 1 0 -4.041778 1.203035 -1.156426 8 1 0 -4.552296 1.825869 1.361565 9 1 0 -3.155032 -2.540849 -0.323011 10 8 0 -3.311581 -1.305491 1.260453 11 8 0 -1.999779 -0.832982 -0.508855 12 8 0 -4.377226 -1.123183 -2.252105 13 1 0 -4.125195 -0.306097 -2.713114 14 8 0 -6.055358 0.863466 -0.793785 15 1 0 -6.223700 1.809876 -0.666351 16 6 0 -3.129280 0.243943 3.056883 17 8 0 -3.599261 -0.403058 4.110096 18 8 0 -2.206758 1.035104 3.181765 19 6 0 -4.693783 -1.343492 3.965533 20 1 0 -5.545915 -0.865603 3.476282 21 1 0 -4.366398 -2.217320 3.399670 22 1 0 -4.954437 -1.625058 4.984278 23 6 0 -0.361568 -0.165146 -2.045044 24 6 0 0.930482 -0.991961 -0.145279 25 6 0 0.943949 -2.319870 -0.910024 26 6 0 -0.475787 -2.595488 -1.484594 27 6 0 -1.309662 -1.311986 -1.684155 28 1 0 0.174096 -0.425055 -2.967926 29 1 0 1.186022 -3.103692 -0.179921 30 1 0 -0.305280 -3.000644 -2.492070 31 1 0 -2.033567 -1.466457 -2.483060 32 1 0 0.195528 -1.093403 0.664098 33 8 0 0.571201 0.106346 -1.001161 34 8 0 2.114522 -0.640136 0.509489 35 8 0 1.855395 -2.309702 -1.988857 36 1 0 2.738773 -2.528572 -1.627671 37 8 0 -1.232174 -3.485254 -0.684440 38 1 0 -0.856858 -4.374562 -0.773110 39 6 0 -1.196519 1.080501 -2.351362 40 8 0 -0.880059 2.149376 -1.595825 41 8 0 -2.052713 1.095702 -3.208332 42 6 0 -1.570544 3.378003 -1.930367 43 1 0 -1.046654 4.156152 -1.375328 44 1 0 -1.529184 3.572097 -3.002961 45 1 0 -2.616213 3.314023 -1.618280 46 6 0 3.780872 1.118324 0.236625 47 6 0 5.126295 0.169979 1.960373 48 6 0 4.768413 -1.248031 1.509473 49 6 0 4.408003 -1.250361 0.017824 50 6 0 3.265206 -0.262336 -0.252036 51 1 0 4.682294 1.351897 -0.340401 52 1 0 3.898727 -1.583356 2.078415 53 1 0 5.282927 -0.917859 -0.561000 54 1 0 3.028210 -0.227764 -1.317811 55 1 0 5.204082 0.232972 3.049374 56 8 0 4.099563 1.085576 1.621693 57 8 0 6.363163 0.475145 1.346158 58 1 0 6.775057 1.214733 1.819485 59 8 0 5.808288 -2.179736 1.753251 60 1 0 6.642299 -1.736594 1.513931 61 8 0 4.035586 -2.559079 -0.387118 62 1 0 4.654658 -3.171499 0.050890 63 6 0 2.733011 2.214154 0.052283 64 8 0 2.697551 2.899764 -1.097032 65 8 0 1.903461 2.465565 0.902117 66 6 0 3.683603 2.746054 -2.135724 67 1 0 4.675213 3.044287 -1.783935 68 1 0 3.705006 1.722814 -2.520586 69 1 0 3.364533 3.422189 -2.928445 70 19 0 -0.569335 1.649303 1.094626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374681 0.0584990 0.0570139 Leave Link 202 at Wed Oct 22 22:45:51 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5997.6824848934 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:45:51 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 649 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:45:53 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:45:53 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.002450 0.014037 0.005417 Rot= 1.000000 -0.000594 0.000141 -0.000026 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.003006 -0.015349 -0.005798 Rot= 1.000000 0.000652 -0.000150 0.000020 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.77D-01 Max alpha theta= 2.233 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 22:45:55 2014, MaxMem= 1048576000 cpu: 15.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.99760433964 DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99760433964 IErMin= 1 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.698 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.37D-03 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 E= -2771.99762784262 Delta-E= -0.000023502980 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99762784262 IErMin= 2 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-06 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D+00 0.741D+00 Coeff: 0.259D+00 0.741D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=6.58D-04 DE=-2.35D-05 OVMax= 5.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.83D-06 CP: 1.00D+00 8.43D-01 E= -2771.99762803361 Delta-E= -0.000000190988 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99762803361 IErMin= 3 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 6.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.497D+00 0.504D+00 Coeff: -0.138D-02 0.497D+00 0.504D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=3.15D-04 DE=-1.91D-07 OVMax= 2.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.87D-07 CP: 1.00D+00 9.43D-01 5.13D-01 E= -2771.99763276793 Delta-E= -0.000004734329 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99763276793 IErMin= 4 ErrMin= 7.90D-06 ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.247D+00 0.268D+00 0.492D+00 Coeff: -0.661D-02 0.247D+00 0.268D+00 0.492D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=5.69D-05 DE=-4.73D-06 OVMax= 8.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.23D-07 CP: 1.00D+00 9.45D-01 5.36D-01 5.41D-01 E= -2771.99763284124 Delta-E= -0.000000073302 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99763284124 IErMin= 5 ErrMin= 4.44D-06 ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.869D-01 0.992D-01 0.344D+00 0.475D+00 Coeff: -0.458D-02 0.869D-01 0.992D-01 0.344D+00 0.475D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=2.10D-05 DE=-7.33D-08 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 9.45D-01 5.35D-01 6.32D-01 5.82D-01 E= -2771.99763286607 Delta-E= -0.000000024835 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99763286607 IErMin= 6 ErrMin= 5.05D-07 ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.300D-01 0.345D-01 0.143D+00 0.236D+00 0.558D+00 Coeff: -0.188D-02 0.300D-01 0.345D-01 0.143D+00 0.236D+00 0.558D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=3.73D-06 DE=-2.48D-08 OVMax= 5.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 9.45D-01 5.34D-01 6.43D-01 6.00D-01 CP: 7.32D-01 E= -2771.99763286674 Delta-E= -0.000000000671 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99763286674 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03 0.228D-02 0.257D-02 0.213D-01 0.504D-01 0.306D+00 Coeff-Com: 0.618D+00 Coeff: -0.258D-03 0.228D-02 0.257D-02 0.213D-01 0.504D-01 0.306D+00 Coeff: 0.618D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.82D-06 DE=-6.71D-10 OVMax= 4.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 9.46D-01 5.34D-01 6.44D-01 6.12D-01 CP: 7.79D-01 6.90D-01 E= -2771.99763286671 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2771.99763286674 IErMin= 8 ErrMin= 9.37D-08 ErrMax= 9.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-04-0.184D-02-0.215D-02-0.250D-02 0.531D-02 0.129D+00 Coeff-Com: 0.379D+00 0.494D+00 Coeff: 0.389D-04-0.184D-02-0.215D-02-0.250D-02 0.531D-02 0.129D+00 Coeff: 0.379D+00 0.494D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=8.43D-07 DE= 3.64D-11 OVMax= 1.93D-06 SCF Done: E(RB3LYP) = -2771.99763287 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0072 KE= 2.752307983038D+03 PE=-1.847558245679D+04 EE= 6.953594355990D+03 Leave Link 502 at Wed Oct 22 22:48:11 2014, MaxMem= 1048576000 cpu: 1085.4 (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 Wed Oct 22 22:48:11 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:48:11 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 Wed Oct 22 22:49:06 2014, MaxMem= 1048576000 cpu: 436.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.24622385D+00 1.25876729D+00 6.66417370D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481550 -0.000073766 0.001539765 2 6 -0.000432366 0.000785133 0.000699349 3 6 0.001095361 0.000747156 0.000641306 4 6 0.000662185 -0.000127222 -0.000251210 5 6 -0.000027167 0.000637000 -0.000071429 6 1 0.000042596 -0.000589321 -0.000134232 7 1 0.000302442 0.000751726 -0.000393688 8 1 0.000420214 0.000213257 -0.000199773 9 1 -0.000208650 -0.000054672 -0.000455958 10 8 -0.002347420 0.000338018 0.001649035 11 8 0.001551355 -0.001825894 -0.003897764 12 8 0.000161800 -0.001043885 -0.000691068 13 1 0.000591798 0.000205167 0.000686235 14 8 -0.000799869 -0.000468828 0.000632346 15 1 0.000163884 0.000619841 -0.000230558 16 6 0.003692523 -0.001807095 -0.001873858 17 8 -0.001974580 -0.001418355 0.000291161 18 8 -0.000666651 0.002194656 -0.000586908 19 6 0.000295940 0.000332668 0.000830871 20 1 -0.000160553 -0.000069986 -0.000000455 21 1 -0.000058538 0.000173852 0.000201785 22 1 -0.000360601 -0.000026924 0.000043033 23 6 -0.001674324 0.000926246 -0.002898864 24 6 0.001462244 -0.002417343 -0.001532215 25 6 -0.001562957 0.000017004 0.000705780 26 6 0.001718087 -0.000008873 -0.000865417 27 6 -0.000679787 0.001650190 0.001812460 28 1 0.000653804 -0.000362440 0.000234408 29 1 0.000214076 -0.000579137 -0.000566796 30 1 -0.000069634 -0.001003949 0.000440965 31 1 -0.000495228 0.000236519 -0.001074037 32 1 0.000114136 0.000538616 0.000145325 33 8 -0.001742102 0.000253498 0.003384449 34 8 -0.000076998 0.002823756 0.001116594 35 8 -0.000788964 0.001195228 -0.002399350 36 1 -0.000158250 -0.001879170 0.000576817 37 8 0.000279645 -0.000319351 0.001180934 38 1 0.000241375 -0.000672905 -0.000061226 39 6 0.000517498 0.000468971 -0.002802906 40 8 -0.000046500 0.001230830 -0.001691969 41 8 -0.000347922 -0.001639479 0.001024241 42 6 -0.000727996 0.001467311 0.001083167 43 1 -0.000275455 0.000579104 -0.000401676 44 1 0.000933011 -0.001196911 -0.000058040 45 1 -0.000313608 0.000411395 -0.000286510 46 6 0.000202910 -0.000106133 0.000099506 47 6 0.001173350 -0.000373399 0.000739044 48 6 0.000122033 -0.000725653 -0.001651539 49 6 -0.000364679 0.000811130 0.000953716 50 6 0.001056123 -0.001417894 -0.000497145 51 1 0.000269571 0.000328171 0.000404600 52 1 -0.000223783 -0.000823692 0.000077039 53 1 0.000185428 -0.000273754 -0.000053056 54 1 -0.000637846 0.000133271 -0.000103504 55 1 -0.000542099 -0.000183895 0.000250419 56 8 -0.000033893 0.001248899 -0.000101097 57 8 0.000076361 0.000114709 0.000121371 58 1 0.000309705 0.000834410 -0.000175808 59 8 -0.000262126 -0.000212602 0.000857617 60 1 -0.000097748 0.000249488 -0.000228849 61 8 0.000089807 -0.000085610 0.000132378 62 1 0.000337106 -0.000270517 -0.000303600 63 6 -0.001434939 0.000505939 0.002380495 64 8 0.000528080 -0.000038332 -0.002226329 65 8 -0.000564874 -0.000556746 0.000456952 66 6 -0.000335994 0.000309717 -0.000013182 67 1 0.000074912 0.000096894 -0.000082069 68 1 0.000094657 0.000052229 -0.000182672 69 1 0.000148003 -0.000008958 -0.000158283 70 19 0.001193624 -0.000819304 0.003809876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003897764 RMS 0.001031690 Leave Link 716 at Wed Oct 22 22:49:06 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 0.009101416 RMS 0.000947333 Search for a local minimum. Step number 11 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94733D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 ITU= 0 -1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00432 0.00467 0.00535 0.00609 Eigenvalues --- 0.00635 0.00663 0.00729 0.00946 0.01136 Eigenvalues --- 0.01176 0.01266 0.01322 0.01390 0.01441 Eigenvalues --- 0.01515 0.01537 0.01542 0.01543 0.01552 Eigenvalues --- 0.01562 0.01594 0.01607 0.01632 0.01663 Eigenvalues --- 0.01677 0.01707 0.01908 0.02049 0.02258 Eigenvalues --- 0.02274 0.02331 0.02516 0.02757 0.02819 Eigenvalues --- 0.03122 0.03349 0.03501 0.03569 0.03704 Eigenvalues --- 0.03784 0.03980 0.04147 0.04352 0.04514 Eigenvalues --- 0.04549 0.04668 0.04761 0.04781 0.04882 Eigenvalues --- 0.04986 0.05057 0.05095 0.05163 0.05263 Eigenvalues --- 0.05365 0.05540 0.05750 0.05952 0.05992 Eigenvalues --- 0.06183 0.06241 0.06374 0.06587 0.06594 Eigenvalues --- 0.06834 0.06976 0.07052 0.07082 0.07340 Eigenvalues --- 0.07451 0.07530 0.07799 0.08066 0.08723 Eigenvalues --- 0.08878 0.09157 0.09537 0.10041 0.10097 Eigenvalues --- 0.10267 0.10304 0.10713 0.10822 0.10875 Eigenvalues --- 0.10934 0.11574 0.11743 0.12649 0.13580 Eigenvalues --- 0.14051 0.14662 0.15155 0.15480 0.15825 Eigenvalues --- 0.15871 0.15950 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16020 0.16025 0.16175 0.16525 Eigenvalues --- 0.16995 0.17252 0.17876 0.18016 0.18500 Eigenvalues --- 0.18863 0.18960 0.19901 0.20074 0.20721 Eigenvalues --- 0.20944 0.21292 0.22103 0.22596 0.22797 Eigenvalues --- 0.23386 0.24182 0.24413 0.24606 0.24868 Eigenvalues --- 0.24968 0.25077 0.25420 0.25775 0.25941 Eigenvalues --- 0.26320 0.26622 0.26833 0.26895 0.27313 Eigenvalues --- 0.28046 0.29258 0.30920 0.31184 0.31358 Eigenvalues --- 0.31369 0.31513 0.31591 0.31625 0.31704 Eigenvalues --- 0.31759 0.31823 0.31854 0.31920 0.31997 Eigenvalues --- 0.32101 0.32247 0.33832 0.33982 0.34005 Eigenvalues --- 0.34056 0.34119 0.34134 0.34149 0.34201 Eigenvalues --- 0.34283 0.34401 0.34412 0.35295 0.36241 Eigenvalues --- 0.38325 0.39970 0.40828 0.40978 0.41252 Eigenvalues --- 0.41846 0.42479 0.42688 0.43411 0.43749 Eigenvalues --- 0.43783 0.43898 0.44038 0.44334 0.44756 Eigenvalues --- 0.45191 0.45344 0.45997 0.47578 0.53143 Eigenvalues --- 0.54464 0.54727 0.55272 0.56445 0.57028 Eigenvalues --- 0.57613 0.57787 0.57976 0.58134 0.58232 Eigenvalues --- 0.79260 0.97575 0.99789 8.05170 RFO step: Lambda=-3.10415834D-03 EMin= 2.75032700D-03 Quartic linear search produced a step of -0.00157. Iteration 1 RMS(Cart)= 0.08639323 RMS(Int)= 0.00156702 Iteration 2 RMS(Cart)= 0.00377975 RMS(Int)= 0.00020670 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00020669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020669 ITry= 1 IFail=0 DXMaxC= 4.96D-01 DCOld= 1.00D+10 DXMaxT= 9.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52594 0.00046 0.00000 0.00032 0.00034 2.52628 R2 2.59636 -0.00004 0.00000 0.00073 0.00074 2.59711 R3 2.85758 -0.00081 0.00001 -0.00426 -0.00426 2.85332 R4 2.91160 -0.00171 0.00000 -0.00791 -0.00792 2.90368 R5 2.05363 0.00011 0.00000 -0.00176 -0.00176 2.05187 R6 2.68925 0.00193 0.00000 0.00414 0.00414 2.69339 R7 2.69990 0.00008 0.00000 0.00313 0.00313 2.70303 R8 2.89319 0.00066 0.00001 -0.00098 -0.00099 2.89220 R9 2.07340 0.00022 0.00000 -0.00160 -0.00159 2.07181 R10 2.67427 0.00019 0.00000 0.00117 0.00117 2.67545 R11 2.85336 -0.00002 0.00000 0.00239 0.00239 2.85575 R12 2.08792 0.00082 0.00000 -0.00181 -0.00181 2.08611 R13 2.68076 0.00056 0.00000 0.00207 0.00206 2.68282 R14 2.05456 0.00002 0.00000 -0.00119 -0.00119 2.05337 R15 2.73001 -0.00210 0.00000 -0.00403 -0.00403 2.72598 R16 1.83574 0.00000 0.00000 0.00179 0.00179 1.83752 R17 1.83242 0.00055 0.00000 0.00235 0.00235 1.83477 R18 2.49898 0.00239 0.00000 0.00392 0.00392 2.50290 R19 2.30870 0.00086 0.00000 -0.00046 -0.00046 2.30824 R20 2.74062 -0.00017 0.00000 0.00168 0.00168 2.74230 R21 2.06480 0.00009 0.00000 0.00010 0.00010 2.06489 R22 2.06228 -0.00026 0.00000 -0.00174 -0.00174 2.06054 R23 2.05717 0.00014 0.00000 -0.00010 -0.00010 2.05707 R24 2.89342 -0.00096 0.00000 0.00187 0.00190 2.89532 R25 2.07543 0.00021 0.00000 -0.00187 -0.00186 2.07357 R26 2.69474 0.00111 0.00000 0.00341 0.00350 2.69824 R27 2.89234 0.00002 0.00000 -0.00042 -0.00023 2.89210 R28 2.89588 0.00261 0.00000 0.00295 0.00307 2.89896 R29 2.07486 -0.00002 0.00000 -0.00296 -0.00296 2.07190 R30 2.71746 0.00016 0.00000 -0.00004 0.00021 2.71767 R31 2.64187 0.00268 0.00001 0.00301 0.00308 2.64495 R32 2.94079 -0.00060 0.00000 -0.00522 -0.00533 2.93546 R33 2.07528 0.00008 0.00000 -0.00276 -0.00275 2.07253 R34 2.66894 0.00078 0.00000 0.00454 0.00453 2.67347 R35 2.91689 0.00192 0.00000 0.00450 0.00434 2.92123 R36 2.07718 -0.00005 0.00000 -0.00328 -0.00327 2.07390 R37 2.67518 0.00098 0.00000 0.00349 0.00349 2.67867 R38 2.05811 0.00108 0.00000 -0.00088 -0.00087 2.05724 R39 2.70351 0.00067 0.00000 0.00127 0.00129 2.70481 R40 1.85031 0.00049 0.00000 0.00168 0.00168 1.85199 R41 1.83176 0.00072 0.00000 0.00252 0.00251 1.83428 R42 2.54481 0.00144 0.00000 0.00178 0.00180 2.54661 R43 2.28938 -0.00050 0.00000 0.00071 0.00071 2.29009 R44 6.70566 0.00142 -0.00006 0.06673 0.06666 6.77232 R45 2.73731 0.00024 0.00000 0.00283 0.00285 2.74015 R46 5.20452 0.00145 -0.00008 0.08776 0.08765 5.29217 R47 2.05975 0.00008 0.00000 -0.00047 -0.00047 2.05929 R48 2.06131 -0.00012 0.00000 -0.00161 -0.00160 2.05971 R49 2.06570 0.00020 0.00000 0.00010 0.00010 2.06581 R50 6.85046 0.00102 -0.00009 0.08726 0.08716 6.93762 R51 2.93421 0.00181 0.00000 0.00405 0.00392 2.93813 R52 2.07016 0.00008 0.00000 -0.00245 -0.00244 2.06771 R53 2.68650 0.00014 0.00000 0.00032 0.00032 2.68682 R54 2.88630 0.00082 0.00000 0.00197 0.00179 2.88809 R55 2.89205 0.00144 0.00000 0.00793 0.00797 2.90001 R56 2.06659 0.00020 0.00000 -0.00186 -0.00186 2.06473 R57 2.67728 0.00064 0.00000 0.00421 0.00419 2.68147 R58 2.67263 0.00057 0.00000 0.00183 0.00183 2.67446 R59 2.89993 -0.00018 0.00000 -0.00328 -0.00328 2.89665 R60 2.06360 0.00047 0.00000 -0.00116 -0.00116 2.06244 R61 2.67838 -0.00018 0.00000 -0.00113 -0.00113 2.67725 R62 2.89998 0.00070 0.00001 -0.00492 -0.00489 2.89509 R63 2.07963 0.00009 0.00000 -0.00248 -0.00247 2.07716 R64 2.68275 0.00027 0.00000 0.00174 0.00174 2.68449 R65 2.06425 0.00025 0.00000 -0.00205 -0.00204 2.06221 R66 1.83283 0.00068 0.00000 0.00318 0.00318 1.83600 R67 1.84112 0.00009 0.00000 0.00108 0.00108 1.84220 R68 1.84203 0.00025 0.00000 0.00154 0.00154 1.84357 R69 2.52986 0.00249 0.00000 0.00393 0.00393 2.53380 R70 2.29396 -0.00004 0.00000 -0.00225 -0.00223 2.29173 R71 6.63050 -0.00014 -0.00001 0.00468 0.00458 6.63508 R72 2.72200 0.00026 0.00000 0.00102 0.00102 2.72302 R73 4.93434 -0.00101 -0.00003 0.01896 0.01896 4.95330 R74 2.06663 0.00007 0.00000 0.00027 0.00027 2.06690 R75 2.06629 0.00002 0.00000 0.00000 0.00000 2.06629 R76 2.05917 0.00007 0.00000 -0.00029 -0.00029 2.05888 A1 2.18523 0.00020 0.00000 -0.00444 -0.00452 2.18071 A2 2.15630 -0.00077 0.00000 -0.00396 -0.00400 2.15231 A3 1.93672 0.00049 -0.00001 0.00657 0.00653 1.94325 A4 1.93522 0.00010 0.00000 -0.00264 -0.00270 1.93252 A5 1.94441 0.00031 0.00000 -0.00110 -0.00111 1.94330 A6 1.98496 -0.00349 -0.00001 -0.01500 -0.01504 1.96992 A7 1.84979 0.00023 0.00000 0.00656 0.00658 1.85637 A8 1.92042 0.00177 0.00001 -0.00302 -0.00317 1.91725 A9 1.82132 0.00141 0.00001 0.01770 0.01774 1.83906 A10 1.96301 0.00009 0.00000 -0.00309 -0.00319 1.95983 A11 1.85956 -0.00001 0.00000 0.00105 0.00108 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-0.03184 -0.03186 3.12575 D146 1.06655 0.00008 0.00004 -0.03629 -0.03628 1.03027 D147 1.07233 0.00003 -0.00001 0.00738 0.00738 1.07971 D148 -0.99310 0.00020 -0.00001 0.01128 0.01119 -0.98191 D149 -3.07811 0.00066 -0.00001 0.01501 0.01477 -3.06334 D150 -1.56381 0.00041 -0.00002 0.04405 0.04408 -1.51973 D151 1.54432 0.00025 0.00000 0.03233 0.03235 1.57667 D152 0.82717 0.00075 0.00000 0.02529 0.02534 0.85250 D153 0.51935 0.00051 -0.00002 0.04365 0.04361 0.56296 D154 -2.65571 0.00034 0.00000 0.03193 0.03188 -2.62383 D155 2.91033 0.00084 0.00001 0.02489 0.02486 2.93519 D156 2.59445 0.00014 -0.00003 0.04233 0.04236 2.63681 D157 -0.58060 -0.00002 -0.00001 0.03062 0.03063 -0.54997 D158 -1.29775 0.00048 0.00000 0.02358 0.02362 -1.27414 D159 2.95609 -0.00039 0.00001 -0.01906 -0.01908 2.93702 D160 0.88463 -0.00027 0.00001 -0.01555 -0.01556 0.86907 D161 -1.18136 0.00005 0.00001 -0.01226 -0.01227 -1.19363 D162 0.92946 -0.00037 0.00001 -0.01768 -0.01767 0.91179 D163 -1.14200 -0.00025 0.00001 -0.01417 -0.01415 -1.15615 D164 3.07519 0.00007 0.00001 -0.01087 -0.01086 3.06434 D165 -1.21891 0.00006 0.00002 -0.02049 -0.02049 -1.23940 D166 2.99281 0.00019 0.00001 -0.01698 -0.01697 2.97584 D167 0.92682 0.00050 0.00001 -0.01369 -0.01368 0.91314 D168 -0.99237 0.00041 0.00000 0.01106 0.01102 -0.98135 D169 -3.08982 0.00049 0.00000 0.01253 0.01251 -3.07731 D170 1.08466 0.00075 -0.00001 0.01816 0.01811 1.10277 D171 -2.81139 -0.00035 0.00002 -0.02848 -0.02849 -2.83988 D172 -0.69935 -0.00006 0.00003 -0.02958 -0.02956 -0.72892 D173 1.34510 -0.00047 0.00003 -0.03543 -0.03535 1.30975 D174 -0.98329 -0.00011 -0.00001 0.00881 0.00883 -0.97446 D175 1.07607 -0.00003 -0.00001 0.00677 0.00677 1.08284 D176 -3.10941 -0.00037 -0.00003 0.00968 0.00967 -3.09974 D177 1.08710 0.00024 -0.00001 0.01013 0.01013 1.09723 D178 -3.13673 0.00032 -0.00001 0.00810 0.00807 -3.12866 D179 -1.03903 -0.00002 -0.00002 0.01100 0.01097 -1.02806 D180 3.12400 0.00006 -0.00001 0.00398 0.00399 3.12799 D181 -1.09983 0.00014 -0.00001 0.00195 0.00193 -1.09790 D182 0.99787 -0.00020 -0.00002 0.00485 0.00483 1.00270 D183 -0.72676 -0.00009 -0.00001 0.00217 0.00218 -0.72458 D184 1.42146 0.00003 -0.00002 0.01053 0.01050 1.43196 D185 -2.80769 -0.00019 -0.00001 0.00257 0.00255 -2.80514 D186 -1.04512 0.00018 -0.00001 0.01237 0.01232 -1.03279 D187 1.01314 0.00015 -0.00001 0.01008 0.01002 1.02316 D188 3.10240 0.00012 -0.00002 0.01666 0.01658 3.11898 D189 -3.11680 0.00002 -0.00001 0.01406 0.01405 -3.10275 D190 -1.05854 -0.00001 -0.00001 0.01177 0.01175 -1.04679 D191 1.03072 -0.00004 -0.00002 0.01835 0.01831 1.04903 D192 1.07611 0.00022 -0.00001 0.01430 0.01429 1.09040 D193 3.13437 0.00019 -0.00001 0.01201 0.01199 -3.13682 D194 -1.05955 0.00016 -0.00002 0.01859 0.01854 -1.04101 D195 -0.71323 -0.00005 0.00001 -0.01691 -0.01691 -0.73013 D196 -2.83734 -0.00044 0.00000 -0.01532 -0.01531 -2.85265 D197 1.37611 -0.00027 0.00000 -0.01436 -0.01436 1.36175 D198 -0.10584 -0.00008 0.00001 -0.01398 -0.01403 -0.11987 D199 3.06797 0.00010 -0.00001 -0.00256 -0.00253 3.06543 D200 -2.57334 -0.00052 -0.00001 0.00395 0.00397 -2.56937 D201 -1.76984 0.00014 -0.00003 0.01010 0.01023 -1.75961 D202 -2.10307 -0.00002 -0.00003 0.01249 0.01264 -2.09043 D203 -2.44315 -0.00010 -0.00004 0.01699 0.01704 -2.42611 D204 0.69500 0.00017 -0.00001 -0.00841 -0.00832 0.68667 D205 0.36177 0.00000 -0.00001 -0.00602 -0.00591 0.35585 D206 0.02169 -0.00007 -0.00002 -0.00152 -0.00151 0.02017 D207 -1.09644 -0.00009 0.00000 -0.00019 -0.00020 -1.09664 D208 1.06407 0.00003 0.00000 0.00058 0.00057 1.06464 D209 3.12746 0.00002 0.00000 0.00093 0.00093 3.12839 Item Value Threshold Converged? Maximum Force 0.009101 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.496229 0.001800 NO RMS Displacement 0.085673 0.001200 NO Predicted change in Energy=-1.915750D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:49:07 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700746 -0.081833 1.690402 2 6 0 -3.267757 -1.494887 -0.146591 3 6 0 -4.437641 -0.833183 -0.891265 4 6 0 -4.600651 0.642944 -0.521319 5 6 0 -4.247134 0.872278 0.929940 6 1 0 -5.349030 -1.345461 -0.561217 7 1 0 -3.900403 1.227699 -1.142900 8 1 0 -4.420699 1.854509 1.360974 9 1 0 -3.238957 -2.561670 -0.346884 10 8 0 -3.405893 -1.354990 1.265065 11 8 0 -2.003057 -0.906801 -0.463903 12 8 0 -4.298798 -1.054635 -2.282713 13 1 0 -3.964049 -0.246464 -2.707351 14 8 0 -5.939285 0.996145 -0.835684 15 1 0 -6.052410 1.952871 -0.715021 16 6 0 -3.174496 0.167774 3.083456 17 8 0 -3.736831 -0.417245 4.130247 18 8 0 -2.252399 0.954828 3.232685 19 6 0 -4.895607 -1.278099 3.981800 20 1 0 -5.690322 -0.758145 3.441374 21 1 0 -4.617951 -2.197494 3.465498 22 1 0 -5.217030 -1.495519 4.998838 23 6 0 -0.371835 -0.206065 -1.988327 24 6 0 0.968879 -1.047113 -0.126712 25 6 0 0.980757 -2.350425 -0.935774 26 6 0 -0.458738 -2.648672 -1.437659 27 6 0 -1.304288 -1.370138 -1.637753 28 1 0 0.188210 -0.461911 -2.896582 29 1 0 1.279791 -3.151250 -0.248686 30 1 0 -0.330210 -3.084872 -2.436475 31 1 0 -2.023936 -1.525042 -2.439784 32 1 0 0.263916 -1.198187 0.699305 33 8 0 0.536180 0.070493 -0.921665 34 8 0 2.157904 -0.669842 0.508026 35 8 0 1.831145 -2.288540 -2.064713 36 1 0 2.725895 -2.549290 -1.761582 37 8 0 -1.173001 -3.512499 -0.569951 38 1 0 -0.800736 -4.405910 -0.643503 39 6 0 -1.218328 1.027196 -2.311976 40 8 0 -0.903417 2.111593 -1.576475 41 8 0 -2.079081 1.011463 -3.164893 42 6 0 -1.613666 3.328795 -1.917861 43 1 0 -1.103410 4.127317 -1.379802 44 1 0 -1.577750 3.501707 -2.993408 45 1 0 -2.656778 3.253227 -1.599674 46 6 0 3.777589 1.137817 0.255036 47 6 0 5.142912 0.163139 1.947720 48 6 0 4.825608 -1.249093 1.437834 49 6 0 4.450119 -1.207396 -0.047718 50 6 0 3.282171 -0.240457 -0.266788 51 1 0 4.677765 1.396638 -0.310596 52 1 0 3.971137 -1.636545 1.995428 53 1 0 5.308617 -0.830882 -0.621674 54 1 0 3.018973 -0.183531 -1.324316 55 1 0 5.209887 0.183729 3.038080 56 8 0 4.095386 1.069216 1.639172 57 8 0 6.377597 0.529280 1.360806 58 1 0 6.754770 1.278945 1.850389 59 8 0 5.893903 -2.157271 1.640588 60 1 0 6.710468 -1.673320 1.418438 61 8 0 4.104053 -2.508683 -0.500391 62 1 0 4.751068 -3.122425 -0.104866 63 6 0 2.721453 2.229225 0.084332 64 8 0 2.664053 2.900765 -1.074787 65 8 0 1.904222 2.476326 0.945604 66 6 0 3.636994 2.751811 -2.127195 67 1 0 4.629339 3.068625 -1.793757 68 1 0 3.669943 1.726177 -2.504797 69 1 0 3.298984 3.414933 -2.922840 70 19 0 -0.565603 1.625297 1.160709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1376081 0.0580949 0.0567905 Leave Link 202 at Wed Oct 22 22:49:07 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5990.8503249983 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:49:07 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:49:08 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:49:08 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.000884 -0.011710 0.014391 Rot= 0.999998 -0.001787 -0.000347 -0.000833 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= -2771.81807482696 Leave Link 401 at Wed Oct 22 22:49:20 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.96475393684 DIIS: error= 2.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96475393684 IErMin= 1 ErrMin= 2.27D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 1.78D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-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=3.57D-04 MaxDP=1.65D-02 OVMax= 2.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-04 CP: 9.99D-01 E= -2771.99787487855 Delta-E= -0.033120941715 Rises=F Damp=F DIIS: error= 4.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99787487855 IErMin= 2 ErrMin= 4.60D-04 ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-04 BMatP= 1.78D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 Coeff-Com: -0.325D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.323D-01 0.103D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.32D-05 MaxDP=6.48D-03 DE=-3.31D-02 OVMax= 1.01D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.15D-05 CP: 9.99D-01 1.05D+00 E= -2771.99728177023 Delta-E= 0.000593108318 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99787487855 IErMin= 2 ErrMin= 4.60D-04 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 5.72D-04 IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01 Coeff-Com: -0.494D-01 0.679D+00 0.370D+00 Coeff-En: 0.000D+00 0.664D+00 0.336D+00 Coeff: -0.113D-01 0.668D+00 0.344D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.62D-05 MaxDP=5.19D-03 DE= 5.93D-04 OVMax= 8.18D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 9.99D-01 1.07D+00 4.37D-01 E= -2771.99851956666 Delta-E= -0.001237796423 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99851956666 IErMin= 4 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 5.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: -0.225D-01 0.254D+00 0.173D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.253D+00 0.173D+00 0.596D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.09D-03 DE=-1.24D-03 OVMax= 1.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.24D-06 CP: 9.99D-01 1.08D+00 4.45D-01 7.54D-01 E= -2771.99853869672 Delta-E= -0.000019130068 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99853869672 IErMin= 5 ErrMin= 8.00D-05 ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 3.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-02 0.608D-01 0.551D-01 0.383D+00 0.508D+00 Coeff: -0.681D-02 0.608D-01 0.551D-01 0.383D+00 0.508D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=3.69D-04 DE=-1.91D-05 OVMax= 6.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 9.99D-01 1.08D+00 4.53D-01 8.29D-01 6.74D-01 E= -2771.99854634186 Delta-E= -0.000007645134 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99854634186 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-03 0.146D-02 0.744D-02 0.113D+00 0.230D+00 0.649D+00 Coeff: -0.832D-03 0.146D-02 0.744D-02 0.113D+00 0.230D+00 0.649D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.00D-04 DE=-7.65D-06 OVMax= 2.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.38D-07 CP: 9.99D-01 1.08D+00 4.55D-01 8.46D-01 7.04D-01 CP: 7.39D-01 E= -2771.99854661616 Delta-E= -0.000000274302 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99854661616 IErMin= 7 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.608D-02-0.187D-02 0.245D-01 0.796D-01 0.388D+00 Coeff-Com: 0.516D+00 Coeff: 0.259D-03-0.608D-02-0.187D-02 0.245D-01 0.796D-01 0.388D+00 Coeff: 0.516D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=7.25D-05 DE=-2.74D-07 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 9.99D-01 1.08D+00 4.56D-01 8.48D-01 7.15D-01 CP: 7.88D-01 5.82D-01 E= -2771.99854669854 Delta-E= -0.000000082382 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99854669854 IErMin= 8 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.374D-02-0.203D-02 0.944D-03 0.190D-01 0.149D+00 Coeff-Com: 0.303D+00 0.534D+00 Coeff: 0.242D-03-0.374D-02-0.203D-02 0.944D-03 0.190D-01 0.149D+00 Coeff: 0.303D+00 0.534D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.23D-05 DE=-8.24D-08 OVMax= 5.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 9.99D-01 1.08D+00 4.56D-01 8.49D-01 7.18D-01 CP: 8.03D-01 6.53D-01 6.89D-01 E= -2771.99854670812 Delta-E= -0.000000009579 Rises=F Damp=F DIIS: error= 7.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99854670812 IErMin= 9 ErrMin= 7.21D-07 ErrMax= 7.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-04-0.118D-02-0.857D-03-0.306D-02-0.903D-03 0.280D-01 Coeff-Com: 0.974D-01 0.296D+00 0.584D+00 Coeff: 0.954D-04-0.118D-02-0.857D-03-0.306D-02-0.903D-03 0.280D-01 Coeff: 0.974D-01 0.296D+00 0.584D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=4.46D-06 DE=-9.58D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 9.99D-01 1.08D+00 4.56D-01 8.49D-01 7.18D-01 CP: 8.06D-01 6.68D-01 7.49D-01 7.81D-01 E= -2771.99854670900 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99854670900 IErMin=10 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.765D-04-0.146D-03-0.163D-02-0.293D-02-0.570D-02 Coeff-Com: 0.847D-02 0.752D-01 0.280D+00 0.647D+00 Coeff: 0.150D-04-0.765D-04-0.146D-03-0.163D-02-0.293D-02-0.570D-02 Coeff: 0.847D-02 0.752D-01 0.280D+00 0.647D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.63D-06 DE=-8.75D-10 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 9.99D-01 1.08D+00 4.56D-01 8.49D-01 7.18D-01 CP: 8.07D-01 6.73D-01 7.68D-01 8.25D-01 8.11D-01 E= -2771.99854670932 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99854670932 IErMin=11 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-05 0.944D-04 0.125D-04-0.615D-03-0.162D-02-0.655D-02 Coeff-Com: -0.609D-02 0.878D-02 0.966D-01 0.385D+00 0.525D+00 Coeff: -0.210D-05 0.944D-04 0.125D-04-0.615D-03-0.162D-02-0.655D-02 Coeff: -0.609D-02 0.878D-02 0.966D-01 0.385D+00 0.525D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=9.98D-07 DE=-3.22D-10 OVMax= 1.45D-06 SCF Done: E(RB3LYP) = -2771.99854671 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0072 KE= 2.752226676477D+03 PE=-1.846187788337D+04 EE= 6.946802335184D+03 Leave Link 502 at Wed Oct 22 22:52:34 2014, MaxMem= 1048576000 cpu: 1540.7 (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 Wed Oct 22 22:52:34 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:52:34 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 Wed Oct 22 22:53:29 2014, MaxMem= 1048576000 cpu: 433.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.28360272D+00 1.29504403D+00 7.72347907D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002682962 -0.003975618 -0.000437428 2 6 0.001447319 0.000837996 -0.000776742 3 6 0.000551485 0.000176787 0.000116067 4 6 -0.000131146 0.000355646 0.000887543 5 6 -0.000305532 0.000638146 -0.000209409 6 1 -0.000754201 -0.000521731 -0.000559461 7 1 -0.000176669 0.000839389 -0.000207382 8 1 -0.000175815 0.000460315 0.000107233 9 1 0.000155644 -0.001837544 0.000628882 10 8 -0.000557921 -0.000216816 -0.001331397 11 8 0.001411977 -0.000505338 0.000702622 12 8 -0.001535033 0.000073057 -0.000324480 13 1 0.000529082 -0.000589309 -0.000064747 14 8 -0.000471649 0.000513285 0.000524035 15 1 0.000279624 -0.000663359 -0.000227502 16 6 -0.006716946 0.007370384 -0.000467192 17 8 0.001390996 -0.002442845 0.000748452 18 8 0.003285148 -0.001704730 0.000549014 19 6 0.001444874 0.001192593 -0.001154635 20 1 0.000028207 0.000068865 -0.000286589 21 1 0.000174943 -0.000539422 -0.000423453 22 1 0.000315601 0.000152317 0.000278020 23 6 -0.000293110 -0.001224827 -0.001276814 24 6 0.000368183 -0.001089625 -0.000708450 25 6 -0.000453891 0.000809728 0.000808717 26 6 0.000650021 -0.000192062 0.000476501 27 6 -0.002947168 0.001917073 0.001392938 28 1 0.000575947 -0.000080475 -0.000646833 29 1 0.000780299 -0.000553912 0.000083032 30 1 -0.000102181 -0.001710766 -0.000212566 31 1 -0.000385168 -0.000362092 -0.001005452 32 1 -0.000278294 0.000071151 0.001374229 33 8 -0.001030514 0.001878727 0.000682854 34 8 -0.001008366 0.002052348 0.000487399 35 8 0.002416587 0.000209741 0.000236787 36 1 -0.000376289 0.001280868 0.000097035 37 8 -0.000292568 0.000829018 0.000505587 38 1 -0.000070807 0.000760945 -0.000459668 39 6 0.003106631 -0.001051850 -0.000316803 40 8 -0.001517433 0.000895225 -0.001523258 41 8 -0.000612490 0.000734879 0.001177128 42 6 -0.000780006 0.000372415 -0.000168093 43 1 0.000571030 -0.000218471 -0.000012514 44 1 0.000329604 -0.000205030 -0.000541830 45 1 -0.000150051 0.000343704 -0.000415936 46 6 -0.000092507 -0.000463491 0.000297606 47 6 0.001124164 0.000262921 0.000340168 48 6 0.000009526 -0.000067371 -0.000720737 49 6 -0.000386457 -0.000186066 -0.000124029 50 6 -0.000247221 -0.001571474 -0.000210675 51 1 0.000981537 0.000334221 -0.000488587 52 1 -0.000544809 -0.000284873 0.000652062 53 1 0.001048423 -0.000176898 -0.000712226 54 1 -0.000545824 0.000037857 -0.001029291 55 1 -0.000598152 -0.000317202 0.000857422 56 8 -0.000099178 0.000656254 -0.000534067 57 8 -0.000442667 -0.000047048 -0.000406391 58 1 -0.000850057 -0.000680089 -0.000279005 59 8 0.000962271 0.000942281 0.000414970 60 1 0.000047842 -0.000620391 0.000035306 61 8 -0.000427172 -0.000956703 -0.000465980 62 1 -0.000232798 0.000790832 -0.000238733 63 6 0.000663997 -0.002564280 0.000683877 64 8 -0.000401558 0.000270130 -0.000897862 65 8 -0.002137418 0.000792784 0.000673408 66 6 0.000250640 0.000092603 0.000386511 67 1 0.000005571 -0.000035985 0.000141861 68 1 -0.000026676 0.000020629 0.000107162 69 1 -0.000326380 0.000221148 0.000051826 70 19 0.000891987 -0.001598569 0.003359962 ------------------------------------------------------------------- Cartesian Forces: Max 0.007370384 RMS 0.001172844 Leave Link 716 at Wed Oct 22 22:53:29 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 0.007898847 RMS 0.001067544 Search for a local minimum. Step number 12 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10675D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -9.14D-04 DEPred=-1.92D-03 R= 4.77D-01 Trust test= 4.77D-01 RLast= 4.90D-01 DXMaxT set to 9.28D-01 ITU= 0 0 -1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00442 0.00479 0.00534 0.00611 Eigenvalues --- 0.00627 0.00662 0.00738 0.00933 0.01151 Eigenvalues --- 0.01176 0.01286 0.01325 0.01355 0.01452 Eigenvalues --- 0.01503 0.01537 0.01542 0.01543 0.01565 Eigenvalues --- 0.01586 0.01595 0.01624 0.01651 0.01679 Eigenvalues --- 0.01690 0.01713 0.01954 0.02178 0.02255 Eigenvalues --- 0.02286 0.02426 0.02719 0.02779 0.02996 Eigenvalues --- 0.03126 0.03321 0.03569 0.03602 0.03788 Eigenvalues --- 0.03896 0.04115 0.04160 0.04341 0.04516 Eigenvalues --- 0.04574 0.04647 0.04745 0.04771 0.04896 Eigenvalues --- 0.04984 0.05070 0.05128 0.05192 0.05283 Eigenvalues --- 0.05360 0.05470 0.05735 0.05934 0.05945 Eigenvalues --- 0.06133 0.06234 0.06464 0.06576 0.06609 Eigenvalues --- 0.06886 0.06972 0.07052 0.07111 0.07295 Eigenvalues --- 0.07525 0.07633 0.07808 0.08052 0.08786 Eigenvalues --- 0.08944 0.09188 0.09522 0.09972 0.10073 Eigenvalues --- 0.10201 0.10299 0.10706 0.10801 0.10858 Eigenvalues --- 0.10991 0.11533 0.11709 0.12651 0.13581 Eigenvalues --- 0.13884 0.14655 0.15225 0.15352 0.15863 Eigenvalues --- 0.15890 0.15976 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16016 0.16047 0.16146 0.16476 Eigenvalues --- 0.17046 0.17370 0.17741 0.18235 0.18548 Eigenvalues --- 0.18805 0.19157 0.19824 0.20115 0.20618 Eigenvalues --- 0.21054 0.21310 0.22282 0.22648 0.23106 Eigenvalues --- 0.23487 0.24202 0.24474 0.24796 0.24852 Eigenvalues --- 0.25077 0.25307 0.25519 0.25849 0.26138 Eigenvalues --- 0.26321 0.26665 0.26851 0.26961 0.27527 Eigenvalues --- 0.28661 0.29209 0.30380 0.31194 0.31261 Eigenvalues --- 0.31373 0.31470 0.31566 0.31618 0.31702 Eigenvalues --- 0.31746 0.31800 0.31839 0.31922 0.32004 Eigenvalues --- 0.32100 0.32166 0.33726 0.33943 0.34003 Eigenvalues --- 0.34080 0.34126 0.34140 0.34149 0.34201 Eigenvalues --- 0.34265 0.34402 0.34412 0.35090 0.37044 Eigenvalues --- 0.38896 0.39993 0.40870 0.41000 0.41326 Eigenvalues --- 0.42060 0.42311 0.43002 0.43442 0.43764 Eigenvalues --- 0.43842 0.43894 0.44077 0.44334 0.44769 Eigenvalues --- 0.45207 0.45350 0.46035 0.47585 0.53833 Eigenvalues --- 0.54427 0.55257 0.56299 0.57068 0.57605 Eigenvalues --- 0.57717 0.57987 0.58133 0.58230 0.64845 Eigenvalues --- 0.79848 0.97500 0.99752 7.94201 RFO step: Lambda=-2.06215998D-03 EMin= 2.58851447D-03 Quartic linear search produced a step of -0.29214. Iteration 1 RMS(Cart)= 0.06728443 RMS(Int)= 0.00098566 Iteration 2 RMS(Cart)= 0.00253189 RMS(Int)= 0.00012220 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00012219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012219 ITry= 1 IFail=0 DXMaxC= 3.63D-01 DCOld= 1.00D+10 DXMaxT= 9.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52628 0.00046 -0.00010 0.00128 0.00119 2.52748 R2 2.59711 0.00043 -0.00022 0.00240 0.00219 2.59929 R3 2.85332 -0.00004 0.00124 -0.00004 0.00120 2.85453 R4 2.90368 0.00164 0.00231 -0.00106 0.00125 2.90493 R5 2.05187 0.00169 0.00051 0.00496 0.00548 2.05735 R6 2.69339 -0.00170 -0.00121 0.00177 0.00056 2.69395 R7 2.70303 -0.00195 -0.00092 0.00102 0.00010 2.70313 R8 2.89220 0.00125 0.00029 0.00734 0.00762 2.89982 R9 2.07181 0.00070 0.00047 0.00285 0.00331 2.07512 R10 2.67545 0.00036 -0.00034 -0.00047 -0.00082 2.67463 R11 2.85575 -0.00080 -0.00070 0.00007 -0.00062 2.85513 R12 2.08611 0.00045 0.00053 0.00313 0.00366 2.08977 R13 2.68282 0.00008 -0.00060 0.00072 0.00012 2.68294 R14 2.05337 0.00049 0.00035 0.00146 0.00181 2.05518 R15 2.72598 -0.00304 0.00118 -0.00460 -0.00342 2.72256 R16 1.83752 -0.00028 -0.00052 -0.00110 -0.00162 1.83591 R17 1.83477 -0.00071 -0.00069 -0.00082 -0.00151 1.83326 R18 2.50290 -0.00139 -0.00114 0.00262 0.00148 2.50437 R19 2.30824 0.00145 0.00013 0.00128 0.00141 2.30966 R20 2.74230 -0.00193 -0.00049 -0.00318 -0.00367 2.73862 R21 2.06489 0.00015 -0.00003 0.00048 0.00045 2.06534 R22 2.06054 0.00070 0.00051 0.00040 0.00091 2.06144 R23 2.05707 0.00014 0.00003 0.00067 0.00070 2.05777 R24 2.89532 -0.00085 -0.00055 0.00420 0.00368 2.89900 R25 2.07357 0.00085 0.00054 0.00301 0.00356 2.07713 R26 2.69824 -0.00007 -0.00102 0.00342 0.00242 2.70065 R27 2.89210 -0.00151 0.00007 -0.00199 -0.00192 2.89019 R28 2.89896 -0.00184 -0.00090 -0.00032 -0.00121 2.89775 R29 2.07190 0.00120 0.00086 0.00372 0.00458 2.07648 R30 2.71767 0.00028 -0.00006 0.00076 0.00071 2.71839 R31 2.64495 -0.00279 -0.00090 -0.00025 -0.00115 2.64379 R32 2.93546 0.00064 0.00156 -0.00279 -0.00124 2.93422 R33 2.07253 0.00067 0.00080 0.00195 0.00276 2.07529 R34 2.67347 0.00103 -0.00132 0.00307 0.00175 2.67523 R35 2.92123 0.00084 -0.00127 0.01007 0.00882 2.93004 R36 2.07390 0.00086 0.00096 0.00246 0.00342 2.07732 R37 2.67867 -0.00076 -0.00102 -0.00017 -0.00119 2.67748 R38 2.05724 0.00105 0.00026 0.00580 0.00605 2.06329 R39 2.70481 -0.00098 -0.00038 0.00083 0.00035 2.70516 R40 1.85199 -0.00065 -0.00049 -0.00095 -0.00144 1.85054 R41 1.83428 -0.00069 -0.00073 -0.00061 -0.00135 1.83293 R42 2.54661 -0.00002 -0.00053 0.00346 0.00305 2.54967 R43 2.29009 -0.00040 -0.00021 -0.00006 -0.00026 2.28982 R44 6.77232 0.00017 -0.01947 0.02639 0.00659 6.77891 R45 2.74015 -0.00075 -0.00083 0.00113 0.00030 2.74045 R46 5.29217 0.00178 -0.02561 0.06735 0.04195 5.33412 R47 2.05929 0.00010 0.00014 0.00041 0.00055 2.05983 R48 2.05971 0.00051 0.00047 0.00067 0.00114 2.06085 R49 2.06581 0.00000 -0.00003 0.00058 0.00055 2.06635 R50 6.93762 0.00179 -0.02546 0.10260 0.07716 7.01479 R51 2.93813 -0.00092 -0.00115 0.00120 0.00003 2.93816 R52 2.06771 0.00114 0.00071 0.00337 0.00408 2.07180 R53 2.68682 -0.00054 -0.00009 0.00016 0.00005 2.68687 R54 2.88809 -0.00024 -0.00052 0.00121 0.00071 2.88880 R55 2.90001 -0.00021 -0.00233 0.00708 0.00478 2.90480 R56 2.06473 0.00081 0.00054 0.00303 0.00357 2.06830 R57 2.68147 0.00044 -0.00122 0.00110 -0.00011 2.68136 R58 2.67446 -0.00103 -0.00054 -0.00052 -0.00106 2.67340 R59 2.89665 0.00078 0.00096 0.00255 0.00352 2.90017 R60 2.06244 0.00086 0.00034 0.00374 0.00408 2.06652 R61 2.67725 0.00062 0.00033 -0.00045 -0.00013 2.67713 R62 2.89509 0.00010 0.00143 0.00365 0.00507 2.90016 R63 2.07716 0.00113 0.00072 0.00283 0.00356 2.08071 R64 2.68449 0.00054 -0.00051 0.00096 0.00045 2.68494 R65 2.06221 0.00113 0.00060 0.00339 0.00399 2.06620 R66 1.83600 -0.00100 -0.00093 -0.00068 -0.00161 1.83439 R67 1.84220 -0.00028 -0.00032 -0.00113 -0.00145 1.84075 R68 1.84357 -0.00075 -0.00045 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0.00840 -0.01781 -0.00927 -1.01045 D91 0.49519 0.00037 -0.02025 0.06868 0.04846 0.54365 D92 2.50416 0.00104 -0.02080 0.08242 0.06164 2.56580 D93 -1.64538 0.00112 -0.02181 0.07842 0.05663 -1.58875 D94 2.52167 -0.00027 -0.02003 0.07187 0.05184 2.57351 D95 -1.75254 0.00040 -0.02059 0.08561 0.06502 -1.68753 D96 0.38110 0.00048 -0.02160 0.08161 0.06001 0.44111 D97 -1.65006 0.00079 -0.01797 0.07121 0.05325 -1.59681 D98 0.35891 0.00147 -0.01853 0.08495 0.06643 0.42534 D99 2.49255 0.00155 -0.01954 0.08095 0.06142 2.55397 D100 1.52228 -0.00090 -0.01774 0.03330 0.01563 1.53791 D101 -2.65676 -0.00130 -0.01788 0.02552 0.00758 -2.64918 D102 -0.58094 0.00013 -0.01529 0.02772 0.01243 -0.56851 D103 -1.52097 0.00305 0.01782 -0.03761 -0.01976 -1.54073 D104 0.50366 -0.00016 0.01796 -0.05391 -0.03588 0.46778 D105 2.60763 0.00119 0.01731 -0.04626 -0.02892 2.57871 D106 2.76145 0.00190 0.01772 -0.04775 -0.03002 2.73144 D107 -1.49710 -0.00131 0.01787 -0.06405 -0.04614 -1.54324 D108 0.60686 0.00004 0.01722 -0.05640 -0.03917 0.56769 D109 0.66566 0.00210 0.02004 -0.05044 -0.03040 0.63527 D110 2.69029 -0.00110 0.02019 -0.06674 -0.04652 2.64378 D111 -1.48892 0.00024 0.01954 -0.05909 -0.03955 -1.52848 D112 -1.24659 -0.00069 0.00104 -0.00890 -0.00791 -1.25450 D113 2.84756 0.00020 -0.00109 0.00251 0.00146 2.84902 D114 0.81899 0.00010 0.00100 -0.00913 -0.00811 0.81088 D115 2.22180 0.00126 -0.00417 0.02461 0.02038 2.24218 D116 -2.04927 0.00143 -0.00317 0.02044 0.01721 -2.03207 D117 0.08506 0.00154 -0.00273 0.02881 0.02606 0.11112 D118 3.06604 0.00014 -0.00294 0.02678 0.02394 3.08998 D119 -0.06334 -0.00082 -0.00272 -0.01577 -0.01852 -0.08186 D120 2.80916 -0.00039 -0.00057 0.02219 0.02147 2.83063 D121 1.22632 -0.00020 -0.00210 0.03236 0.03011 1.25643 D122 1.34612 0.00003 -0.00200 0.03304 0.03091 1.37702 D123 -1.14980 -0.00031 0.00736 -0.03831 -0.03087 -1.18067 D124 -2.73264 -0.00013 0.00584 -0.02814 -0.02223 -2.75487 D125 -2.61284 0.00011 0.00594 -0.02746 -0.02143 -2.63427 D126 -2.94764 0.00004 0.00237 -0.00317 -0.00083 -2.94848 D127 -0.85510 -0.00021 0.00217 -0.00449 -0.00230 -0.85741 D128 1.25015 -0.00027 0.00338 -0.00252 0.00085 1.25100 D129 -2.61811 0.00035 0.00218 -0.00275 -0.00056 -2.61867 D130 -1.11733 0.00001 0.00112 0.00545 0.00658 -1.11074 D131 -0.87225 0.00040 0.00110 0.00625 0.00736 -0.86489 D132 -0.65241 0.00008 -0.00254 0.00982 0.00728 -0.64513 D133 0.84838 -0.00026 -0.00360 0.01802 0.01442 0.86280 D134 1.09346 0.00013 -0.00362 0.01882 0.01520 1.10865 D135 1.72341 0.00022 0.00126 -0.00100 0.00026 1.72367 D136 -3.05899 -0.00012 0.00021 0.00720 0.00740 -3.05158 D137 -2.81391 0.00028 0.00019 0.00799 0.00818 -2.80573 D138 3.07046 0.00009 0.00920 -0.00829 0.00102 3.07149 D139 1.01627 -0.00025 0.00782 -0.00755 0.00028 1.01655 D140 -1.07921 -0.00022 0.00911 -0.01626 -0.00714 -1.08635 D141 0.98816 0.00009 0.00738 -0.00981 -0.00232 0.98585 D142 -1.06603 -0.00025 0.00600 -0.00907 -0.00306 -1.06909 D143 3.12167 -0.00022 0.00729 -0.01777 -0.01048 3.11119 D144 -1.10324 0.00037 0.01069 -0.00361 0.00722 -1.09603 D145 3.12575 0.00003 0.00931 -0.00286 0.00647 3.13222 D146 1.03027 0.00005 0.01060 -0.01157 -0.00095 1.02932 D147 1.07971 0.00015 -0.00216 0.00518 0.00304 1.08274 D148 -0.98191 -0.00060 -0.00327 -0.00118 -0.00443 -0.98634 D149 -3.06334 -0.00131 -0.00431 -0.00280 -0.00719 -3.07053 D150 -1.51973 -0.00073 -0.01288 -0.00065 -0.01344 -1.53316 D151 1.57667 -0.00049 -0.00945 -0.00942 -0.01885 1.55782 D152 0.85250 -0.00131 -0.00740 -0.01386 -0.02115 0.83136 D153 0.56296 -0.00030 -0.01274 0.00719 -0.00551 0.55745 D154 -2.62383 -0.00005 -0.00931 -0.00158 -0.01092 -2.63475 D155 2.93519 -0.00087 -0.00726 -0.00602 -0.01322 2.92197 D156 2.63681 -0.00015 -0.01238 0.00712 -0.00518 2.63163 D157 -0.54997 0.00009 -0.00895 -0.00166 -0.01060 -0.56057 D158 -1.27414 -0.00073 -0.00690 -0.00610 -0.01290 -1.28703 D159 2.93702 -0.00028 0.00557 -0.01630 -0.01071 2.92631 D160 0.86907 -0.00025 0.00454 -0.01738 -0.01283 0.85624 D161 -1.19363 0.00006 0.00358 -0.00984 -0.00625 -1.19988 D162 0.91179 0.00004 0.00516 -0.01397 -0.00880 0.90299 D163 -1.15615 0.00007 0.00413 -0.01506 -0.01092 -1.16707 D164 3.06434 0.00038 0.00317 -0.00752 -0.00434 3.05999 D165 -1.23940 0.00024 0.00599 -0.00734 -0.00134 -1.24075 D166 2.97584 0.00027 0.00496 -0.00843 -0.00347 2.97237 D167 0.91314 0.00058 0.00400 -0.00089 0.00311 0.91625 D168 -0.98135 -0.00029 -0.00322 0.00516 0.00196 -0.97939 D169 -3.07731 0.00013 -0.00366 0.00666 0.00302 -3.07429 D170 1.10277 -0.00072 -0.00529 0.00539 0.00011 1.10288 D171 -2.83988 -0.00011 0.00832 -0.02635 -0.01803 -2.85791 D172 -0.72892 -0.00026 0.00864 -0.02268 -0.01402 -0.74293 D173 1.30975 0.00012 0.01033 -0.02790 -0.01759 1.29216 D174 -0.97446 0.00073 -0.00258 0.01283 0.01025 -0.96421 D175 1.08284 0.00063 -0.00198 0.01566 0.01368 1.09652 D176 -3.09974 0.00069 -0.00282 0.00979 0.00696 -3.09278 D177 1.09723 0.00028 -0.00296 0.01456 0.01161 1.10884 D178 -3.12866 0.00018 -0.00236 0.01740 0.01504 -3.11362 D179 -1.02806 0.00024 -0.00320 0.01153 0.00832 -1.01974 D180 3.12799 0.00059 -0.00116 0.01054 0.00938 3.13736 D181 -1.09790 0.00049 -0.00056 0.01337 0.01281 -1.08509 D182 1.00270 0.00055 -0.00141 0.00750 0.00609 1.00879 D183 -0.72458 -0.00043 -0.00064 -0.00131 -0.00194 -0.72653 D184 1.43196 -0.00009 -0.00307 0.00401 0.00094 1.43291 D185 -2.80514 0.00025 -0.00074 0.00281 0.00206 -2.80309 D186 -1.03279 0.00129 -0.00360 0.01601 0.01242 -1.02038 D187 1.02316 -0.00052 -0.00293 0.00053 -0.00243 1.02073 D188 3.11898 0.00037 -0.00484 0.01032 0.00545 3.12443 D189 -3.10275 0.00111 -0.00411 0.01393 0.00984 -3.09290 D190 -1.04679 -0.00070 -0.00343 -0.00155 -0.00501 -1.05180 D191 1.04903 0.00018 -0.00535 0.00824 0.00288 1.05191 D192 1.09040 0.00133 -0.00417 0.01983 0.01567 1.10608 D193 -3.13682 -0.00048 -0.00350 0.00434 0.00082 -3.13600 D194 -1.04101 0.00041 -0.00542 0.01414 0.00871 -1.03230 D195 -0.73013 -0.00039 0.00494 -0.01545 -0.01050 -0.74064 D196 -2.85265 0.00004 0.00447 -0.01782 -0.01335 -2.86600 D197 1.36175 0.00010 0.00419 -0.01699 -0.01280 1.34896 D198 -0.11987 -0.00022 0.00410 -0.01852 -0.01444 -0.13431 D199 3.06543 -0.00049 0.00074 -0.01021 -0.00947 3.05596 D200 -2.56937 -0.00029 -0.00116 -0.00677 -0.00790 -2.57727 D201 -1.75961 0.00009 -0.00299 0.01187 0.00894 -1.75067 D202 -2.09043 -0.00012 -0.00369 0.00949 0.00586 -2.08457 D203 -2.42611 0.00012 -0.00498 0.01738 0.01250 -2.41361 D204 0.68667 -0.00003 0.00243 0.00121 0.00369 0.69036 D205 0.35585 -0.00024 0.00173 -0.00118 0.00062 0.35647 D206 0.02017 0.00000 0.00044 0.00671 0.00725 0.02742 D207 -1.09664 0.00001 0.00006 0.00025 0.00031 -1.09633 D208 1.06464 0.00004 -0.00017 0.00152 0.00135 1.06599 D209 3.12839 0.00003 -0.00027 0.00140 0.00113 3.12952 Item Value Threshold Converged? Maximum Force 0.007899 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.362547 0.001800 NO RMS Displacement 0.067978 0.001200 NO Predicted change in Energy=-1.415001D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:53:29 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.709102 0.024196 1.656689 2 6 0 -3.261281 -1.476067 -0.108159 3 6 0 -4.427942 -0.853162 -0.891704 4 6 0 -4.603995 0.641030 -0.589805 5 6 0 -4.253759 0.940664 0.849042 6 1 0 -5.341674 -1.357998 -0.551014 7 1 0 -3.913677 1.210852 -1.239179 8 1 0 -4.433823 1.942640 1.231661 9 1 0 -3.228733 -2.554220 -0.255811 10 8 0 -3.415141 -1.269630 1.293974 11 8 0 -1.998444 -0.896860 -0.448613 12 8 0 -4.276188 -1.144886 -2.268328 13 1 0 -3.921529 -0.364479 -2.725529 14 8 0 -5.948226 0.965034 -0.911922 15 1 0 -6.066064 1.925558 -0.843786 16 6 0 -3.216311 0.340227 3.049184 17 8 0 -3.713435 -0.303095 4.095756 18 8 0 -2.309955 1.146679 3.197405 19 6 0 -4.805095 -1.244256 3.944997 20 1 0 -5.642167 -0.777662 3.419542 21 1 0 -4.465239 -2.133503 3.412331 22 1 0 -5.097185 -1.497776 4.962919 23 6 0 -0.370910 -0.231693 -1.980014 24 6 0 0.971335 -1.067445 -0.117322 25 6 0 0.978575 -2.362264 -0.938773 26 6 0 -0.473388 -2.668876 -1.395659 27 6 0 -1.314820 -1.385793 -1.618769 28 1 0 0.202958 -0.495856 -2.879493 29 1 0 1.312914 -3.168422 -0.272168 30 1 0 -0.375734 -3.153653 -2.377419 31 1 0 -2.039578 -1.545496 -2.419609 32 1 0 0.281938 -1.228100 0.723120 33 8 0 0.517877 0.052734 -0.897630 34 8 0 2.162712 -0.683151 0.507369 35 8 0 1.791998 -2.273380 -2.094003 36 1 0 2.694976 -2.535959 -1.820797 37 8 0 -1.167556 -3.489317 -0.472345 38 1 0 -0.803750 -4.386924 -0.524683 39 6 0 -1.204826 1.007582 -2.308511 40 8 0 -0.914131 2.085717 -1.551194 41 8 0 -2.069250 0.990854 -3.157489 42 6 0 -1.638408 3.298514 -1.879198 43 1 0 -1.143293 4.092289 -1.319806 44 1 0 -1.592872 3.493488 -2.951213 45 1 0 -2.683631 3.202763 -1.572585 46 6 0 3.769125 1.120948 0.280544 47 6 0 5.147570 0.107764 1.940757 48 6 0 4.844076 -1.294813 1.389838 49 6 0 4.453880 -1.214691 -0.092269 50 6 0 3.278222 -0.245431 -0.275737 51 1 0 4.665927 1.407892 -0.281051 52 1 0 3.999703 -1.712364 1.945309 53 1 0 5.307683 -0.822173 -0.666114 54 1 0 2.998588 -0.163411 -1.329573 55 1 0 5.213421 0.097139 3.033222 56 8 0 4.092450 1.014285 1.661012 57 8 0 6.372184 0.509150 1.357147 58 1 0 6.732054 1.258520 1.858379 59 8 0 5.925677 -2.193409 1.561968 60 1 0 6.735318 -1.695219 1.349531 61 8 0 4.112197 -2.504861 -0.579519 62 1 0 4.772670 -3.122124 -0.215257 63 6 0 2.696716 2.202757 0.152042 64 8 0 2.626126 2.917556 -0.982566 65 8 0 1.871963 2.405934 1.018606 66 6 0 3.604382 2.838590 -2.036090 67 1 0 4.586948 3.169549 -1.687247 68 1 0 3.667223 1.830907 -2.455916 69 1 0 3.247421 3.524947 -2.803787 70 19 0 -0.577927 1.498636 1.189229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1392729 0.0581228 0.0572099 Leave Link 202 at Wed Oct 22 22:53:29 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6006.3426878075 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:53:29 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= 668 RedAO= T EigKep= 1.05D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:53:31 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:53:31 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.006738 -0.005483 0.004881 Rot= 0.999999 0.000982 0.000262 0.001184 Ang= 0.18 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= -2771.81721862990 Leave Link 401 at Wed Oct 22 22:53:43 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 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= -2771.97846903923 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97846903923 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-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=2.73D-04 MaxDP=1.22D-02 OVMax= 2.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.73D-04 CP: 1.00D+00 E= -2771.99881450724 Delta-E= -0.020345468009 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99881450724 IErMin= 2 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: -0.339D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.337D-01 0.103D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.51D-05 MaxDP=6.07D-03 DE=-2.03D-02 OVMax= 1.41D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.39D-05 CP: 1.00D+00 1.05D+00 E= -2771.99842009607 Delta-E= 0.000394411167 Rises=F Damp=F DIIS: error= 7.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99881450724 IErMin= 2 ErrMin= 4.04D-04 ErrMax= 7.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-04 BMatP= 3.36D-04 IDIUse=3 WtCom= 2.70D-01 WtEn= 7.30D-01 Coeff-Com: -0.471D-01 0.676D+00 0.371D+00 Coeff-En: 0.000D+00 0.672D+00 0.328D+00 Coeff: -0.127D-01 0.673D+00 0.339D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=4.82D-03 DE= 3.94D-04 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.07D+00 4.46D-01 E= -2771.99920621939 Delta-E= -0.000786123319 Rises=F Damp=F DIIS: error= 7.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99920621939 IErMin= 4 ErrMin= 7.95D-05 ErrMax= 7.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 3.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.217D+00 0.141D+00 0.662D+00 Coeff: -0.192D-01 0.217D+00 0.141D+00 0.662D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=5.25D-04 DE=-7.86D-04 OVMax= 1.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 1.08D+00 4.49D-01 7.81D-01 E= -2771.99921325251 Delta-E= -0.000007033117 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99921325251 IErMin= 5 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02 0.652D-01 0.491D-01 0.388D+00 0.505D+00 Coeff: -0.686D-02 0.652D-01 0.491D-01 0.388D+00 0.505D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=2.11D-04 DE=-7.03D-06 OVMax= 2.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.08D+00 4.49D-01 8.36D-01 6.91D-01 E= -2771.99921569816 Delta-E= -0.000002445653 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99921569816 IErMin= 6 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-03 0.825D-03 0.507D-02 0.104D+00 0.271D+00 0.620D+00 Coeff: -0.672D-03 0.825D-03 0.507D-02 0.104D+00 0.271D+00 0.620D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=8.31D-05 DE=-2.45D-06 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.08D+00 4.52D-01 8.52D-01 7.32D-01 CP: 6.83D-01 E= -2771.99921590429 Delta-E= -0.000000206132 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99921590429 IErMin= 7 ErrMin= 4.21D-06 ErrMax= 4.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 3.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.474D-02-0.601D-03 0.352D-01 0.133D+00 0.398D+00 Coeff-Com: 0.439D+00 Coeff: 0.107D-03-0.474D-02-0.601D-03 0.352D-01 0.133D+00 0.398D+00 Coeff: 0.439D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=3.33D-05 DE=-2.06D-07 OVMax= 6.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.08D+00 4.53D-01 8.52D-01 7.44D-01 CP: 7.20D-01 5.28D-01 E= -2771.99921595243 Delta-E= -0.000000048138 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99921595243 IErMin= 8 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 6.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.301D-02-0.124D-02 0.257D-02 0.315D-01 0.128D+00 Coeff-Com: 0.253D+00 0.589D+00 Coeff: 0.179D-03-0.301D-02-0.124D-02 0.257D-02 0.315D-01 0.128D+00 Coeff: 0.253D+00 0.589D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.49D-06 DE=-4.81D-08 OVMax= 1.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.73D-08 CP: 1.00D+00 1.08D+00 4.53D-01 8.52D-01 7.47D-01 CP: 7.34D-01 5.89D-01 7.32D-01 E= -2771.99921595665 Delta-E= -0.000000004216 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99921595665 IErMin= 9 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 4.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.109D-02-0.571D-03-0.208D-02 0.383D-02 0.292D-01 Coeff-Com: 0.905D-01 0.304D+00 0.576D+00 Coeff: 0.797D-04-0.109D-02-0.571D-03-0.208D-02 0.383D-02 0.292D-01 Coeff: 0.905D-01 0.304D+00 0.576D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=2.53D-06 DE=-4.22D-09 OVMax= 3.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 1.08D+00 4.53D-01 8.53D-01 7.47D-01 CP: 7.36D-01 5.99D-01 7.73D-01 7.31D-01 E= -2771.99921595690 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99921595690 IErMin=10 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.137D-03-0.113D-03-0.137D-02-0.214D-02-0.219D-02 Coeff-Com: 0.114D-01 0.727D-01 0.293D+00 0.629D+00 Coeff: 0.159D-04-0.137D-03-0.113D-03-0.137D-02-0.214D-02-0.219D-02 Coeff: 0.114D-01 0.727D-01 0.293D+00 0.629D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=7.51D-07 DE=-2.47D-10 OVMax= 1.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 1.08D+00 4.53D-01 8.53D-01 7.47D-01 CP: 7.36D-01 6.03D-01 7.87D-01 7.93D-01 7.71D-01 E= -2771.99921595689 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99921595690 IErMin=11 ErrMin= 9.16D-08 ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 4.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-07 0.487D-04 0.769D-06-0.548D-03-0.162D-02-0.443D-02 Coeff-Com: -0.383D-02 0.650D-02 0.101D+00 0.361D+00 0.542D+00 Coeff: 0.438D-07 0.487D-04 0.769D-06-0.548D-03-0.162D-02-0.443D-02 Coeff: -0.383D-02 0.650D-02 0.101D+00 0.361D+00 0.542D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=4.61D-07 DE= 3.64D-12 OVMax= 7.42D-07 SCF Done: E(RB3LYP) = -2771.99921596 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0072 KE= 2.752203776148D+03 PE=-1.849270559551D+04 EE= 6.962159915594D+03 Leave Link 502 at Wed Oct 22 22:56:55 2014, MaxMem= 1048576000 cpu: 1535.2 (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 Wed Oct 22 22:56:56 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 22:56:56 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 Wed Oct 22 22:57:51 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.31619449D+00 1.07296152D+00 1.23854350D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001314832 0.000408634 0.000576437 2 6 -0.000680674 0.000188798 -0.001335609 3 6 -0.000524337 -0.000488118 0.001048871 4 6 0.000601286 0.000100975 -0.000458857 5 6 0.000330931 -0.000069283 -0.000189690 6 1 0.000275443 0.000505673 -0.000201222 7 1 -0.001088557 -0.000784048 0.000365781 8 1 0.000133334 -0.000314493 0.000071254 9 1 0.000312826 0.000328822 0.000821664 10 8 0.001746312 0.000481988 -0.001309461 11 8 -0.000223619 -0.001865545 0.002253870 12 8 -0.002077551 0.000665214 -0.001056752 13 1 0.000358505 0.000700486 -0.000613650 14 8 -0.000448483 -0.000247967 0.000471977 15 1 -0.000089441 0.000113963 -0.000343537 16 6 0.002575203 -0.003833969 0.000343696 17 8 -0.000268419 0.000340631 -0.000910178 18 8 -0.001743588 0.001443930 0.000402692 19 6 -0.000209136 0.000422859 0.000306033 20 1 -0.000121420 -0.000090742 -0.000095701 21 1 -0.000015405 0.000113429 0.000125366 22 1 -0.000161504 0.000157330 -0.000062245 23 6 0.001216120 0.000786337 -0.001367977 24 6 0.000230854 -0.000100873 0.000490463 25 6 -0.000542398 0.000716956 0.000940855 26 6 0.000298386 -0.000323248 -0.000888306 27 6 -0.000608765 0.001846496 -0.001051429 28 1 -0.000535383 -0.000081744 0.000782395 29 1 0.000207684 0.000160820 -0.000542013 30 1 -0.000191516 -0.000250339 0.000603348 31 1 0.001605874 -0.000577512 0.001235335 32 1 -0.000056808 -0.000475479 -0.000312372 33 8 0.000585334 -0.000690829 -0.000341654 34 8 -0.000034963 0.000023193 -0.000149451 35 8 0.002217497 -0.000189107 0.001171624 36 1 0.000461499 0.001346806 -0.000143770 37 8 -0.000518040 0.000771578 0.000980895 38 1 -0.000128255 -0.000083158 -0.000196804 39 6 -0.000828977 -0.000718819 0.003083625 40 8 -0.000269345 -0.000684279 -0.003269293 41 8 -0.000306499 0.000921643 -0.001116939 42 6 -0.000299458 0.000323413 -0.000076609 43 1 0.000219394 -0.000219909 -0.000155825 44 1 0.000262941 -0.000395966 -0.000185991 45 1 0.000223986 0.000427313 -0.000510762 46 6 0.001077917 0.000416055 -0.000265941 47 6 0.000251569 0.000498694 -0.000038843 48 6 -0.000764470 0.000372282 0.000180505 49 6 0.000068229 0.000517206 -0.000519233 50 6 0.000259552 -0.001020938 -0.000013768 51 1 -0.000379795 -0.000055503 0.000003680 52 1 0.000224464 0.000574111 -0.000315960 53 1 -0.000058702 0.000263471 0.000231199 54 1 0.000105134 -0.000017919 0.000159999 55 1 0.000092226 -0.000371112 -0.000418856 56 8 -0.000713995 0.000110866 -0.000338016 57 8 -0.000248562 -0.001504547 -0.000108616 58 1 -0.000292048 -0.000116553 0.000186160 59 8 0.000324133 0.000520418 -0.000000726 60 1 0.000495265 -0.000119743 -0.000182411 61 8 -0.001646971 -0.000616973 -0.000517719 62 1 0.000132370 0.000115673 0.000087974 63 6 -0.001066224 -0.000678224 0.000028349 64 8 -0.000369158 -0.000362675 0.000371296 65 8 0.000023213 -0.000066793 -0.000129347 66 6 0.000346709 0.000158039 0.000266254 67 1 -0.000013580 -0.000113609 0.000106474 68 1 -0.000015596 -0.000121939 0.000040933 69 1 0.000039480 -0.000031408 -0.000002080 70 19 0.001552802 0.000839263 0.001998613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003833969 RMS 0.000804814 Leave Link 716 at Wed Oct 22 22:57:51 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 0.007107246 RMS 0.001094211 Search for a local minimum. Step number 13 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10942D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.69D-04 DEPred=-1.42D-03 R= 4.73D-01 Trust test= 4.73D-01 RLast= 3.63D-01 DXMaxT set to 9.28D-01 ITU= 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00436 0.00480 0.00530 0.00607 Eigenvalues --- 0.00619 0.00676 0.00747 0.00947 0.01162 Eigenvalues --- 0.01185 0.01321 0.01352 0.01363 0.01461 Eigenvalues --- 0.01513 0.01538 0.01543 0.01543 0.01569 Eigenvalues --- 0.01592 0.01633 0.01640 0.01654 0.01693 Eigenvalues --- 0.01723 0.01896 0.02026 0.02242 0.02265 Eigenvalues --- 0.02275 0.02414 0.02721 0.02801 0.03099 Eigenvalues --- 0.03320 0.03390 0.03516 0.03728 0.03805 Eigenvalues --- 0.03946 0.04127 0.04326 0.04389 0.04529 Eigenvalues --- 0.04597 0.04711 0.04779 0.04836 0.04889 Eigenvalues --- 0.04965 0.05053 0.05120 0.05225 0.05273 Eigenvalues --- 0.05348 0.05545 0.05751 0.05922 0.06035 Eigenvalues --- 0.06290 0.06296 0.06582 0.06603 0.06795 Eigenvalues --- 0.06854 0.07023 0.07077 0.07206 0.07305 Eigenvalues --- 0.07562 0.07596 0.07835 0.07985 0.08784 Eigenvalues --- 0.08970 0.09185 0.09475 0.09966 0.10065 Eigenvalues --- 0.10246 0.10297 0.10776 0.10813 0.10873 Eigenvalues --- 0.10947 0.11429 0.11690 0.12823 0.13532 Eigenvalues --- 0.13929 0.14677 0.15190 0.15340 0.15843 Eigenvalues --- 0.15912 0.15933 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16011 0.16046 0.16166 0.16544 Eigenvalues --- 0.17033 0.17371 0.17621 0.18067 0.18479 Eigenvalues --- 0.18727 0.18940 0.19822 0.20050 0.20576 Eigenvalues --- 0.20930 0.21299 0.22149 0.22612 0.22807 Eigenvalues --- 0.23339 0.24164 0.24472 0.24577 0.24870 Eigenvalues --- 0.25059 0.25375 0.25533 0.25818 0.26146 Eigenvalues --- 0.26329 0.26770 0.26829 0.27012 0.27422 Eigenvalues --- 0.28047 0.29207 0.31017 0.31188 0.31343 Eigenvalues --- 0.31423 0.31529 0.31585 0.31676 0.31704 Eigenvalues --- 0.31761 0.31817 0.31917 0.31968 0.32033 Eigenvalues --- 0.32101 0.32681 0.33858 0.33920 0.34002 Eigenvalues --- 0.34056 0.34124 0.34144 0.34150 0.34202 Eigenvalues --- 0.34335 0.34401 0.34411 0.35219 0.36882 Eigenvalues --- 0.38866 0.39977 0.40902 0.41070 0.41332 Eigenvalues --- 0.41919 0.42420 0.42954 0.43425 0.43712 Eigenvalues --- 0.43864 0.43887 0.44138 0.44358 0.44755 Eigenvalues --- 0.45187 0.45352 0.45994 0.47803 0.53841 Eigenvalues --- 0.54433 0.55241 0.56283 0.57066 0.57610 Eigenvalues --- 0.57710 0.57944 0.58134 0.58228 0.60913 Eigenvalues --- 0.79653 0.97482 0.99798 8.02883 RFO step: Lambda=-1.90125294D-03 EMin= 2.48950480D-03 Quartic linear search produced a step of -0.31958. Iteration 1 RMS(Cart)= 0.08152915 RMS(Int)= 0.00090981 Iteration 2 RMS(Cart)= 0.00243811 RMS(Int)= 0.00004622 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00004622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004622 ITry= 1 IFail=0 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 9.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52748 -0.00023 -0.00038 -0.00014 -0.00051 2.52697 R2 2.59929 -0.00116 -0.00070 -0.00008 -0.00077 2.59852 R3 2.85453 -0.00017 -0.00038 -0.00084 -0.00122 2.85331 R4 2.90493 0.00275 -0.00040 0.00954 0.00912 2.91405 R5 2.05735 -0.00043 -0.00175 0.00260 0.00085 2.05820 R6 2.69395 -0.00128 -0.00018 -0.00326 -0.00343 2.69052 R7 2.70313 0.00158 -0.00003 0.00040 0.00036 2.70350 R8 2.89982 -0.00054 -0.00244 0.00435 0.00191 2.90173 R9 2.07512 -0.00052 -0.00106 0.00125 0.00020 2.07531 R10 2.67463 0.00116 0.00026 0.00088 0.00114 2.67577 R11 2.85513 0.00032 0.00020 -0.00115 -0.00095 2.85418 R12 2.08977 -0.00130 -0.00117 0.00064 -0.00053 2.08924 R13 2.68294 0.00045 -0.00004 0.00077 0.00073 2.68367 R14 2.05518 -0.00029 -0.00058 0.00087 0.00029 2.05547 R15 2.72256 0.00086 0.00109 -0.00315 -0.00205 2.72050 R16 1.83591 0.00098 0.00052 -0.00031 0.00021 1.83611 R17 1.83326 0.00010 0.00048 -0.00130 -0.00082 1.83244 R18 2.50437 -0.00067 -0.00047 -0.00069 -0.00117 2.50321 R19 2.30966 -0.00029 -0.00045 0.00154 0.00109 2.31074 R20 2.73862 -0.00004 0.00117 -0.00332 -0.00214 2.73648 R21 2.06534 0.00010 -0.00014 0.00058 0.00044 2.06578 R22 2.06144 -0.00016 -0.00029 0.00104 0.00075 2.06219 R23 2.05777 -0.00005 -0.00022 0.00044 0.00022 2.05799 R24 2.89900 0.00155 -0.00118 0.00042 -0.00076 2.89823 R25 2.07713 -0.00090 -0.00114 0.00109 -0.00005 2.07708 R26 2.70065 0.00052 -0.00077 0.00189 0.00117 2.70183 R27 2.89019 0.00007 0.00061 -0.00408 -0.00346 2.88673 R28 2.89775 -0.00336 0.00039 -0.00787 -0.00748 2.89028 R29 2.07648 -0.00013 -0.00146 0.00353 0.00206 2.07855 R30 2.71839 -0.00038 -0.00023 0.00072 0.00053 2.71892 R31 2.64379 -0.00248 0.00037 -0.00285 -0.00244 2.64135 R32 2.93422 0.00056 0.00040 0.00037 0.00075 2.93498 R33 2.07529 -0.00038 -0.00088 0.00127 0.00038 2.07567 R34 2.67523 0.00077 -0.00056 0.00214 0.00158 2.67680 R35 2.93004 0.00063 -0.00282 0.00844 0.00560 2.93565 R36 2.07732 -0.00045 -0.00109 0.00188 0.00078 2.07811 R37 2.67748 0.00043 0.00038 -0.00127 -0.00089 2.67659 R38 2.06329 -0.00189 -0.00193 0.00045 -0.00148 2.06180 R39 2.70516 -0.00075 -0.00011 -0.00094 -0.00105 2.70411 R40 1.85054 0.00002 0.00046 -0.00149 -0.00103 1.84951 R41 1.83293 0.00004 0.00043 -0.00126 -0.00083 1.83210 R42 2.54967 -0.00180 -0.00098 -0.00075 -0.00173 2.54793 R43 2.28982 0.00099 0.00008 0.00020 0.00029 2.29011 R44 6.77891 0.00062 -0.00211 0.02106 0.01896 6.79787 R45 2.74045 -0.00045 -0.00010 -0.00083 -0.00092 2.73953 R46 5.33412 0.00110 -0.01341 0.06124 0.04781 5.38193 R47 2.05983 -0.00014 -0.00018 0.00010 -0.00008 2.05976 R48 2.06085 0.00012 -0.00036 0.00122 0.00085 2.06170 R49 2.06635 -0.00039 -0.00018 -0.00035 -0.00052 2.06583 R50 7.01479 0.00089 -0.02466 0.09776 0.07309 7.08787 R51 2.93816 -0.00097 -0.00001 -0.00396 -0.00392 2.93424 R52 2.07180 -0.00033 -0.00131 0.00285 0.00154 2.07334 R53 2.68687 -0.00046 -0.00002 -0.00146 -0.00147 2.68540 R54 2.88880 -0.00027 -0.00023 -0.00189 -0.00213 2.88667 R55 2.90480 -0.00107 -0.00153 -0.00275 -0.00429 2.90050 R56 2.06830 -0.00041 -0.00114 0.00195 0.00080 2.06911 R57 2.68136 0.00083 0.00004 0.00043 0.00046 2.68182 R58 2.67340 -0.00096 0.00034 -0.00273 -0.00239 2.67101 R59 2.90017 -0.00070 -0.00113 0.00148 0.00035 2.90052 R60 2.06652 -0.00055 -0.00130 0.00172 0.00041 2.06693 R61 2.67713 0.00035 0.00004 0.00059 0.00063 2.67776 R62 2.90016 -0.00220 -0.00162 0.00317 0.00156 2.90172 R63 2.08071 -0.00007 -0.00114 0.00273 0.00159 2.08230 R64 2.68494 0.00097 -0.00014 0.00103 0.00089 2.68583 R65 2.06620 -0.00018 -0.00128 0.00243 0.00115 2.06735 R66 1.83439 -0.00010 0.00051 -0.00171 -0.00119 1.83320 R67 1.84075 0.00039 0.00046 -0.00059 -0.00013 1.84063 R68 1.84180 0.00005 0.00056 -0.00129 -0.00073 1.84107 R69 2.53763 -0.00091 -0.00122 0.00169 0.00047 2.53810 R70 2.29306 0.00004 -0.00043 0.00126 0.00085 2.29391 R71 6.62613 -0.00067 0.00286 -0.00174 0.00110 6.62723 R72 2.72090 -0.00005 0.00068 -0.00179 -0.00112 2.71978 R73 4.94743 -0.00012 0.00188 0.00187 0.00374 4.95117 R74 2.06721 -0.00001 -0.00010 0.00025 0.00015 2.06736 R75 2.06632 0.00010 -0.00001 0.00020 0.00019 2.06651 R76 2.05960 -0.00003 -0.00023 0.00055 0.00032 2.05992 A1 2.18014 -0.00058 0.00018 -0.00055 -0.00044 2.17971 A2 2.14856 0.00094 0.00120 -0.00120 0.00004 2.14861 A3 1.94998 -0.00031 -0.00215 0.00343 0.00132 1.95131 A4 1.93355 0.00068 -0.00033 0.00706 0.00663 1.94018 A5 1.93986 -0.00134 0.00110 -0.00554 -0.00445 1.93541 A6 1.96560 0.00414 0.00138 0.01848 0.01978 1.98537 A7 1.85462 -0.00056 0.00056 -0.01103 -0.01045 1.84417 A8 1.92018 -0.00244 -0.00094 0.00214 0.00093 1.92111 A9 1.84496 -0.00085 -0.00189 -0.01373 -0.01554 1.82941 A10 1.96206 -0.00022 -0.00071 0.00608 0.00523 1.96729 A11 1.86198 -0.00015 -0.00043 -0.00362 -0.00400 1.85798 A12 1.90803 0.00208 0.00115 0.01234 0.01354 1.92156 A13 1.86622 -0.00034 -0.00060 -0.00607 -0.00666 1.85956 A14 1.98707 -0.00119 -0.00191 -0.00004 -0.00205 1.98502 A15 1.87153 -0.00020 0.00271 -0.01046 -0.00778 1.86375 A16 1.93250 0.00010 -0.00010 0.00279 0.00261 1.93511 A17 1.89082 -0.00022 -0.00248 0.00361 0.00116 1.89198 A18 1.86106 -0.00012 0.00022 -0.00226 -0.00202 1.85904 A19 1.88844 0.00074 -0.00012 0.00172 0.00160 1.89004 A20 1.97174 -0.00055 0.00180 -0.00408 -0.00223 1.96951 A21 1.91794 0.00003 0.00049 -0.00152 -0.00105 1.91689 A22 2.13362 0.00006 0.00000 0.00011 0.00003 2.13365 A23 2.07862 -0.00024 -0.00055 0.00089 0.00038 2.07900 A24 2.07074 0.00019 0.00050 -0.00085 -0.00031 2.07043 A25 2.00275 0.00156 -0.00014 0.00005 -0.00019 2.00256 A26 2.06554 -0.00711 0.00071 0.00292 0.00363 2.06917 A27 1.90848 0.00032 0.00056 0.00215 0.00271 1.91119 A28 1.90183 0.00030 0.00083 -0.00012 0.00071 1.90255 A29 2.09909 -0.00033 0.00153 -0.00633 -0.00453 2.09456 A30 2.08491 0.00049 -0.00345 0.00945 0.00628 2.09119 A31 2.09752 -0.00003 0.00217 -0.00271 -0.00027 2.09725 A32 2.11258 0.00050 0.00169 -0.00947 -0.00778 2.10480 A33 1.92804 0.00018 -0.00021 0.00122 0.00101 1.92905 A34 1.92358 -0.00005 -0.00007 -0.00040 -0.00047 1.92311 A35 1.82969 0.00003 0.00089 -0.00207 -0.00118 1.82851 A36 1.93036 -0.00006 0.00013 -0.00101 -0.00089 1.92947 A37 1.92131 -0.00015 -0.00034 0.00091 0.00057 1.92188 A38 1.92862 0.00006 -0.00036 0.00135 0.00098 1.92961 A39 1.91043 -0.00228 -0.00347 0.00197 -0.00151 1.90891 A40 1.93268 0.00057 0.00316 -0.00265 0.00058 1.93326 A41 1.90147 0.00281 -0.00022 0.00135 0.00110 1.90257 A42 1.92082 0.00076 -0.00135 0.00383 0.00244 1.92325 A43 1.87931 -0.00054 -0.00285 0.00492 0.00210 1.88141 A44 1.91825 -0.00134 0.00448 -0.00919 -0.00467 1.91357 A45 1.86423 0.00147 -0.00133 0.01054 0.00923 1.87345 A46 1.94813 -0.00009 0.00089 -0.00777 -0.00689 1.94124 A47 2.05683 -0.00454 -0.00199 -0.01077 -0.01286 2.04397 A48 1.90813 -0.00034 -0.00030 0.00471 0.00440 1.91253 A49 1.80587 0.00135 0.00289 0.00136 0.00428 1.81015 A50 1.87208 0.00237 0.00002 0.00374 0.00371 1.87579 A51 1.89648 0.00034 0.00216 -0.00344 -0.00126 1.89522 A52 1.87142 0.00071 -0.00136 0.00170 0.00030 1.87173 A53 1.96800 -0.00273 0.00052 -0.01189 -0.01135 1.95665 A54 1.89477 -0.00028 -0.00116 0.00663 0.00543 1.90021 A55 1.88555 0.00223 -0.00067 0.00892 0.00826 1.89381 A56 1.94603 -0.00022 0.00051 -0.00147 -0.00102 1.94501 A57 1.96752 0.00089 0.00122 -0.00428 -0.00305 1.96447 A58 1.84087 -0.00050 -0.00165 0.00695 0.00532 1.84619 A59 1.96139 0.00043 0.00188 -0.00625 -0.00442 1.95696 A60 1.85942 0.00050 -0.00321 0.01104 0.00780 1.86722 A61 1.88291 -0.00154 0.00019 -0.00310 -0.00292 1.88000 A62 1.94998 0.00031 0.00129 -0.00335 -0.00204 1.94793 A63 1.80072 0.00638 0.00298 -0.00199 0.00098 1.80171 A64 2.00586 -0.00370 0.00135 -0.00754 -0.00618 1.99968 A65 1.90752 -0.00073 -0.00183 0.00891 0.00707 1.91459 A66 1.89919 -0.00194 0.00087 -0.00617 -0.00529 1.89391 A67 1.92383 -0.00073 -0.00133 0.00543 0.00406 1.92790 A68 1.92275 0.00099 -0.00186 0.00149 -0.00036 1.92238 A69 2.03969 0.00006 0.00067 -0.00278 -0.00205 2.03763 A70 2.09823 -0.00360 -0.00025 -0.00927 -0.00940 2.08882 A71 1.86014 0.00089 0.00167 0.00117 0.00284 1.86298 A72 1.89330 -0.00006 0.00146 -0.00433 -0.00287 1.89043 A73 1.99265 0.00022 -0.00199 0.00090 -0.00118 1.99146 A74 2.12736 -0.00015 0.00112 0.00355 0.00473 2.13209 A75 1.37577 0.00052 0.00735 -0.00839 -0.00094 1.37483 A76 2.16277 -0.00002 0.00098 -0.00403 -0.00314 2.15963 A77 2.51446 0.00091 0.00208 0.00260 0.00480 2.51926 A78 2.01941 0.00030 -0.00042 -0.00052 -0.00091 2.01849 A79 1.84012 0.00005 0.00114 -0.00632 -0.00518 1.83494 A80 1.92944 -0.00060 -0.00056 0.00337 0.00282 1.93226 A81 1.91851 0.00034 0.00003 0.00066 0.00066 1.91917 A82 1.93404 0.00034 0.00008 -0.00055 -0.00045 1.93359 A83 1.93270 0.00016 -0.00011 0.00139 0.00128 1.93398 A84 1.36854 -0.00029 -0.00223 0.00580 0.00356 1.37209 A85 1.90838 -0.00027 -0.00053 0.00130 0.00075 1.90912 A86 2.66229 -0.00066 0.00306 -0.00821 -0.00519 2.65710 A87 1.56963 0.00083 -0.00083 0.00234 0.00157 1.57120 A88 1.88074 0.00064 -0.00224 0.00498 0.00272 1.88346 A89 1.93183 -0.00045 0.00066 -0.00155 -0.00089 1.93094 A90 1.95017 -0.00146 0.00173 -0.00609 -0.00429 1.94588 A91 1.90812 -0.00023 -0.00006 0.00139 0.00134 1.90946 A92 1.92363 -0.00011 -0.00126 0.00322 0.00195 1.92559 A93 1.86944 0.00161 0.00115 -0.00186 -0.00076 1.86868 A94 1.93988 -0.00012 0.00028 -0.00275 -0.00246 1.93741 A95 1.94494 -0.00026 -0.00094 0.00289 0.00196 1.94690 A96 1.85661 -0.00103 -0.00042 -0.00752 -0.00794 1.84867 A97 1.82113 0.00002 0.00082 0.00076 0.00157 1.82270 A98 1.94168 0.00023 -0.00238 0.00651 0.00411 1.94579 A99 1.96178 0.00121 0.00262 0.00047 0.00308 1.96485 A100 1.92696 0.00025 -0.00036 0.00032 -0.00004 1.92692 A101 1.89526 -0.00037 0.00001 -0.00230 -0.00228 1.89298 A102 1.96544 -0.00011 0.00068 -0.00439 -0.00371 1.96173 A103 1.89037 0.00000 -0.00039 0.00267 0.00228 1.89265 A104 1.92257 -0.00015 -0.00126 0.00137 0.00010 1.92268 A105 1.86043 0.00037 0.00136 0.00261 0.00396 1.86439 A106 1.92111 -0.00030 -0.00023 -0.00046 -0.00068 1.92043 A107 1.90156 -0.00006 -0.00024 0.00057 0.00032 1.90189 A108 1.92295 0.00063 -0.00046 -0.00244 -0.00291 1.92004 A109 1.88239 0.00010 -0.00067 0.00284 0.00217 1.88456 A110 1.92652 -0.00069 -0.00048 0.00145 0.00096 1.92748 A111 1.90865 0.00032 0.00210 -0.00186 0.00024 1.90889 A112 1.89550 -0.00004 0.00524 -0.01261 -0.00735 1.88815 A113 1.91605 -0.00094 -0.00216 0.00500 0.00284 1.91889 A114 1.92933 0.00065 -0.00004 -0.00012 -0.00015 1.92918 A115 1.84459 0.00111 -0.00060 0.00268 0.00206 1.84665 A116 1.93870 -0.00011 -0.00130 0.00307 0.00179 1.94049 A117 1.93747 -0.00067 -0.00108 0.00183 0.00075 1.93822 A118 1.99154 -0.00033 -0.00033 -0.00107 -0.00139 1.99015 A119 1.90385 -0.00064 0.00081 -0.00643 -0.00562 1.89823 A120 1.85843 0.00062 -0.00097 0.00751 0.00654 1.86496 A121 1.85871 -0.00035 0.00052 -0.00189 -0.00136 1.85735 A122 2.07670 -0.00111 -0.00029 -0.00118 -0.00147 2.07522 A123 2.13563 0.00060 -0.00129 0.00410 0.00278 2.13841 A124 2.08080 0.00119 0.00062 0.00463 0.00525 2.08606 A125 2.06978 0.00052 0.00165 -0.00256 -0.00092 2.06886 A126 1.88360 -0.00037 0.00113 -0.00076 0.00035 1.88395 A127 2.15714 -0.00163 -0.00100 -0.00262 -0.00362 2.15352 A128 1.93942 -0.00013 -0.00011 -0.00016 -0.00028 1.93915 A129 1.95037 -0.00014 -0.00034 -0.00005 -0.00040 1.94997 A130 1.83209 0.00015 0.00087 -0.00113 -0.00025 1.83184 A131 1.92797 -0.00001 0.00000 -0.00063 -0.00062 1.92735 A132 1.90527 0.00010 -0.00016 0.00105 0.00090 1.90617 A133 1.90576 0.00005 -0.00023 0.00097 0.00074 1.90650 A134 0.66074 -0.00030 0.00125 -0.00678 -0.00552 0.65523 A135 1.47292 -0.00076 -0.00004 0.00057 0.00047 1.47339 A136 1.71876 -0.00050 -0.00037 0.00238 0.00195 1.72071 A137 1.35133 -0.00045 0.00037 -0.00199 -0.00165 1.34968 A138 1.54690 -0.00010 0.00031 -0.00002 0.00027 1.54717 A139 1.49565 -0.00068 0.00175 -0.00816 -0.00642 1.48923 A140 1.61624 -0.00027 0.00131 -0.00409 -0.00278 1.61346 D1 -0.00704 0.00079 0.00045 -0.00366 -0.00321 -0.01025 D2 -3.12676 -0.00001 0.00228 -0.01203 -0.00974 -3.13650 D3 3.02427 0.00146 -0.00815 0.01707 0.00893 3.03320 D4 -0.09544 0.00066 -0.00632 0.00870 0.00240 -0.09304 D5 0.38443 0.00040 -0.00360 0.02814 0.02453 0.40896 D6 -2.65776 -0.00027 0.00394 0.00969 0.01365 -2.64411 D7 2.12615 -0.00156 -0.03410 0.02785 -0.00633 2.11982 D8 -1.07735 0.00099 0.00003 0.03531 0.03543 -1.04192 D9 -1.11275 -0.00100 -0.04156 0.04595 0.00430 -1.10845 D10 1.96694 0.00155 -0.00743 0.05341 0.04606 2.01300 D11 3.03187 -0.00118 0.00200 -0.02541 -0.02351 3.00836 D12 0.99159 -0.00055 0.00338 -0.01914 -0.01582 0.97578 D13 -1.02678 -0.00128 -0.00016 -0.01113 -0.01131 -1.03808 D14 0.97411 -0.00006 0.00082 -0.01266 -0.01190 0.96222 D15 -1.06617 0.00056 0.00219 -0.00640 -0.00420 -1.07037 D16 -3.08454 -0.00017 -0.00134 0.00162 0.00031 -3.08423 D17 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-0.03142 -1.57466 D108 0.56769 -0.00003 0.01252 -0.04250 -0.02998 0.53771 D109 0.63527 -0.00282 0.00971 -0.03551 -0.02579 0.60947 D110 2.64378 0.00167 0.01487 -0.04662 -0.03171 2.61207 D111 -1.52848 0.00015 0.01264 -0.04292 -0.03027 -1.55875 D112 -1.25450 0.00001 0.00253 -0.01349 -0.01095 -1.26545 D113 2.84902 -0.00030 -0.00047 -0.00151 -0.00200 2.84703 D114 0.81088 -0.00013 0.00259 -0.01114 -0.00854 0.80234 D115 2.24218 0.00068 -0.00651 0.02252 0.01610 2.25829 D116 -2.03207 0.00147 -0.00550 0.02141 0.01600 -2.01607 D117 0.11112 0.00043 -0.00833 0.02703 0.01877 0.12989 D118 3.08998 -0.00169 -0.00765 -0.02112 -0.02873 3.06125 D119 -0.08186 0.00015 0.00592 -0.00529 0.00063 -0.08124 D120 2.83063 -0.00087 -0.00686 -0.01703 -0.02380 2.80684 D121 1.25643 -0.00077 -0.00962 -0.00367 -0.01320 1.24323 D122 1.37702 -0.00100 -0.00988 -0.00509 -0.01489 1.36214 D123 -1.18067 0.00051 0.00986 -0.02156 -0.01171 -1.19238 D124 -2.75487 0.00061 0.00710 -0.00820 -0.00112 -2.75599 D125 -2.63427 0.00038 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-1.19988 0.00002 0.00200 -0.00330 -0.00130 -1.20118 D162 0.90299 0.00032 0.00281 -0.00316 -0.00036 0.90264 D163 -1.16707 0.00039 0.00349 -0.00521 -0.00172 -1.16879 D164 3.05999 0.00023 0.00139 -0.00431 -0.00293 3.05706 D165 -1.24075 -0.00034 0.00043 -0.00054 -0.00011 -1.24086 D166 2.97237 -0.00027 0.00111 -0.00259 -0.00147 2.97090 D167 0.91625 -0.00042 -0.00099 -0.00170 -0.00269 0.91357 D168 -0.97939 -0.00028 -0.00063 -0.00105 -0.00168 -0.98107 D169 -3.07429 -0.00001 -0.00097 0.00027 -0.00070 -3.07499 D170 1.10288 -0.00096 -0.00003 -0.00834 -0.00837 1.09450 D171 -2.85791 0.00015 0.00576 -0.01233 -0.00655 -2.86447 D172 -0.74293 -0.00051 0.00448 -0.01666 -0.01220 -0.75514 D173 1.29216 0.00043 0.00562 -0.01114 -0.00551 1.28665 D174 -0.96421 0.00011 -0.00328 0.00713 0.00384 -0.96036 D175 1.09652 0.00002 -0.00437 0.01065 0.00628 1.10280 D176 -3.09278 0.00076 -0.00222 0.00723 0.00501 -3.08778 D177 1.10884 -0.00019 -0.00371 0.00614 0.00243 1.11126 D178 -3.11362 -0.00028 -0.00481 0.00967 0.00486 -3.10876 D179 -1.01974 0.00046 -0.00266 0.00625 0.00359 -1.01615 D180 3.13736 0.00017 -0.00300 0.01155 0.00855 -3.13727 D181 -1.08509 0.00009 -0.00409 0.01508 0.01098 -1.07411 D182 1.00879 0.00083 -0.00195 0.01166 0.00971 1.01850 D183 -0.72653 -0.00024 0.00062 0.00004 0.00065 -0.72587 D184 1.43291 -0.00010 -0.00030 -0.00169 -0.00199 1.43092 D185 -2.80309 0.00004 -0.00066 0.00368 0.00303 -2.80005 D186 -1.02038 -0.00020 -0.00397 0.00808 0.00411 -1.01626 D187 1.02073 -0.00011 0.00078 -0.00277 -0.00198 1.01875 D188 3.12443 0.00007 -0.00174 0.00358 0.00185 3.12629 D189 -3.09290 -0.00002 -0.00315 0.00597 0.00282 -3.09008 D190 -1.05180 0.00007 0.00160 -0.00488 -0.00328 -1.05507 D191 1.05191 0.00025 -0.00092 0.00147 0.00056 1.05246 D192 1.10608 -0.00007 -0.00501 0.00566 0.00065 1.10672 D193 -3.13600 0.00003 -0.00026 -0.00518 -0.00545 -3.14145 D194 -1.03230 0.00021 -0.00278 0.00116 -0.00161 -1.03391 D195 -0.74064 -0.00032 0.00336 -0.01014 -0.00678 -0.74742 D196 -2.86600 0.00009 0.00427 -0.00889 -0.00463 -2.87063 D197 1.34896 0.00019 0.00409 -0.01210 -0.00801 1.34094 D198 -0.13431 -0.00003 0.00462 -0.00833 -0.00373 -0.13803 D199 3.05596 -0.00029 0.00303 -0.01645 -0.01342 3.04254 D200 -2.57727 -0.00021 0.00253 -0.01356 -0.01103 -2.58830 D201 -1.75067 0.00067 -0.00286 0.00922 0.00635 -1.74433 D202 -2.08457 0.00093 -0.00187 0.00805 0.00618 -2.07839 D203 -2.41361 0.00094 -0.00399 0.01551 0.01151 -2.40210 D204 0.69036 -0.00023 -0.00118 0.01173 0.01054 0.70090 D205 0.35647 0.00003 -0.00020 0.01056 0.01037 0.36683 D206 0.02742 0.00004 -0.00232 0.01803 0.01570 0.04313 D207 -1.09633 0.00017 -0.00010 0.00364 0.00354 -1.09278 D208 1.06599 -0.00004 -0.00043 0.00267 0.00223 1.06823 D209 3.12952 0.00003 -0.00036 0.00313 0.00277 3.13228 Item Value Threshold Converged? Maximum Force 0.007107 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.367640 0.001800 NO RMS Displacement 0.082492 0.001200 NO Predicted change in Energy=-1.257749D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:57:51 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677559 -0.033087 1.666179 2 6 0 -3.294272 -1.461477 -0.169378 3 6 0 -4.482614 -0.798308 -0.894612 4 6 0 -4.660270 0.678618 -0.513852 5 6 0 -4.247258 0.918410 0.919023 6 1 0 -5.386287 -1.320315 -0.552635 7 1 0 -4.011040 1.288430 -1.168782 8 1 0 -4.407771 1.904277 1.349616 9 1 0 -3.271527 -2.534947 -0.352135 10 8 0 -3.414426 -1.314245 1.241643 11 8 0 -2.026584 -0.881689 -0.491107 12 8 0 -4.385916 -1.019480 -2.289840 13 1 0 -4.041015 -0.220411 -2.721807 14 8 0 -6.023087 0.996681 -0.755419 15 1 0 -6.147962 1.952414 -0.649239 16 6 0 -3.134084 0.221288 3.051726 17 8 0 -3.604336 -0.463080 4.083799 18 8 0 -2.244935 1.044812 3.214342 19 6 0 -4.700226 -1.394117 3.913090 20 1 0 -5.543339 -0.906822 3.416389 21 1 0 -4.370073 -2.263798 3.342551 22 1 0 -4.978450 -1.683929 4.925320 23 6 0 -0.366021 -0.225676 -1.990276 24 6 0 0.941858 -1.024276 -0.088268 25 6 0 0.979979 -2.316235 -0.905986 26 6 0 -0.463884 -2.651353 -1.369823 27 6 0 -1.313773 -1.379082 -1.638727 28 1 0 0.234722 -0.502097 -2.868235 29 1 0 1.332816 -3.113847 -0.238301 30 1 0 -0.355367 -3.174256 -2.331128 31 1 0 -2.013438 -1.560410 -2.456038 32 1 0 0.246205 -1.186123 0.748208 33 8 0 0.487503 0.083726 -0.885768 34 8 0 2.128017 -0.631851 0.538402 35 8 0 1.804245 -2.197765 -2.051862 36 1 0 2.713928 -2.422453 -1.769226 37 8 0 -1.158886 -3.441513 -0.421781 38 1 0 -0.791153 -4.338284 -0.444498 39 6 0 -1.194049 1.003808 -2.359435 40 8 0 -0.888188 2.107532 -1.647975 41 8 0 -2.048063 0.972124 -3.218677 42 6 0 -1.580011 3.319315 -2.041149 43 1 0 -1.070268 4.123116 -1.510002 44 1 0 -1.516474 3.467042 -3.120236 45 1 0 -2.630486 3.262467 -1.743935 46 6 0 3.765875 1.125760 0.267255 47 6 0 5.117816 0.130460 1.957621 48 6 0 4.794090 -1.278989 1.443313 49 6 0 4.410108 -1.231548 -0.042012 50 6 0 3.253839 -0.243890 -0.255098 51 1 0 4.669784 1.385855 -0.297603 52 1 0 3.941884 -1.666737 2.008768 53 1 0 5.274568 -0.873861 -0.624222 54 1 0 2.976653 -0.185405 -1.311778 55 1 0 5.180609 0.144605 3.050652 56 8 0 4.079824 1.048387 1.651034 57 8 0 6.350000 0.486425 1.363631 58 1 0 6.718958 1.245691 1.841602 59 8 0 5.864859 -2.185518 1.642237 60 1 0 6.684187 -1.707911 1.420192 61 8 0 4.043545 -2.529173 -0.491273 62 1 0 4.694544 -3.146303 -0.111113 63 6 0 2.708270 2.216388 0.107768 64 8 0 2.658537 2.909246 -1.041753 65 8 0 1.882348 2.454859 0.964801 66 6 0 3.651464 2.797257 -2.077602 67 1 0 4.632759 3.122228 -1.719433 68 1 0 3.708041 1.780377 -2.475849 69 1 0 3.314886 3.472749 -2.864152 70 19 0 -0.585863 1.592893 1.136774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387116 0.0586686 0.0570736 Leave Link 202 at Wed Oct 22 22:57:51 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6005.1273544347 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 22:57:51 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:57:53 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:57:53 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.006061 0.011577 -0.003978 Rot= 1.000000 -0.000283 -0.000256 -0.000151 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= -2771.81748954786 Leave Link 401 at Wed Oct 22 22:58:05 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 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= -2771.97992820403 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97992820403 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 1.07D-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= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.74D-04 MaxDP=1.01D-02 OVMax= 1.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.73D-04 CP: 1.00D+00 E= -2771.99932604678 Delta-E= -0.019397842747 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99932604678 IErMin= 2 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: -0.385D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.383D-01 0.104D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=2.99D-03 DE=-1.94D-02 OVMax= 4.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.05D-05 CP: 1.00D+00 1.06D+00 E= -2771.99923627622 Delta-E= 0.000089770558 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99932604678 IErMin= 2 ErrMin= 2.87D-04 ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 2.82D-04 IDIUse=3 WtCom= 3.43D-01 WtEn= 6.57D-01 Coeff-Com: -0.454D-01 0.634D+00 0.412D+00 Coeff-En: 0.000D+00 0.571D+00 0.429D+00 Coeff: -0.156D-01 0.593D+00 0.423D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=2.06D-03 DE= 8.98D-05 OVMax= 4.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 1.08D+00 4.25D-01 E= -2771.99963463502 Delta-E= -0.000398358799 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99963463502 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 2.82D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.198D-01 0.234D+00 0.245D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.234D+00 0.245D+00 0.541D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=7.53D-04 DE=-3.98D-04 OVMax= 1.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 1.00D+00 1.08D+00 4.85D-01 6.86D-01 E= -2771.99965621702 Delta-E= -0.000021582000 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99965621702 IErMin= 5 ErrMin= 4.13D-05 ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-06 BMatP= 3.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.598D-01 0.101D+00 0.364D+00 0.482D+00 Coeff: -0.621D-02 0.598D-01 0.101D+00 0.364D+00 0.482D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=2.68D-04 DE=-2.16D-05 OVMax= 4.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 1.08D+00 4.93D-01 7.67D-01 6.41D-01 E= -2771.99966065467 Delta-E= -0.000004437652 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99966065467 IErMin= 6 ErrMin= 7.88D-06 ErrMax= 7.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 5.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-03 0.363D-02 0.232D-01 0.119D+00 0.234D+00 0.621D+00 Coeff: -0.895D-03 0.363D-02 0.232D-01 0.119D+00 0.234D+00 0.621D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=6.29D-05 DE=-4.44D-06 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 1.00D+00 1.08D+00 4.97D-01 7.82D-01 6.67D-01 CP: 7.24D-01 E= -2771.99966082110 Delta-E= -0.000000166423 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99966082110 IErMin= 7 ErrMin= 3.83D-06 ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.588D-02 0.697D-03 0.238D-01 0.779D-01 0.367D+00 Coeff-Com: 0.536D+00 Coeff: 0.264D-03-0.588D-02 0.697D-03 0.238D-01 0.779D-01 0.367D+00 Coeff: 0.536D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=4.18D-05 DE=-1.66D-07 OVMax= 9.32D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 1.08D+00 4.97D-01 7.83D-01 6.84D-01 CP: 7.84D-01 6.20D-01 E= -2771.99966086214 Delta-E= -0.000000041047 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99966086214 IErMin= 8 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-09 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.387D-02-0.207D-02 0.144D-02 0.209D-01 0.151D+00 Coeff-Com: 0.322D+00 0.510D+00 Coeff: 0.247D-03-0.387D-02-0.207D-02 0.144D-02 0.209D-01 0.151D+00 Coeff: 0.322D+00 0.510D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.80D-05 DE=-4.10D-08 OVMax= 3.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.85D-08 CP: 1.00D+00 1.08D+00 4.97D-01 7.84D-01 6.85D-01 CP: 7.96D-01 6.97D-01 6.75D-01 E= -2771.99966086791 Delta-E= -0.000000005764 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99966086791 IErMin= 9 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-10 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-04-0.127D-02-0.126D-02-0.284D-02-0.228D-03 0.293D-01 Coeff-Com: 0.990D-01 0.283D+00 0.594D+00 Coeff: 0.970D-04-0.127D-02-0.126D-02-0.284D-02-0.228D-03 0.293D-01 Coeff: 0.990D-01 0.283D+00 0.594D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=4.08D-06 DE=-5.76D-09 OVMax= 8.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.08D+00 4.97D-01 7.84D-01 6.86D-01 CP: 8.01D-01 7.07D-01 7.37D-01 7.90D-01 E= -2771.99966086884 Delta-E= -0.000000000930 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99966086884 IErMin=10 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-11 BMatP= 6.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.857D-04-0.334D-03-0.167D-02-0.302D-02-0.638D-02 Coeff-Com: 0.466D-02 0.761D-01 0.310D+00 0.621D+00 Coeff: 0.144D-04-0.857D-04-0.334D-03-0.167D-02-0.302D-02-0.638D-02 Coeff: 0.466D-02 0.761D-01 0.310D+00 0.621D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.39D-06 DE=-9.30D-10 OVMax= 2.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.08D+00 4.97D-01 7.84D-01 6.86D-01 CP: 8.02D-01 7.13D-01 7.56D-01 8.56D-01 7.45D-01 E= -2771.99966086870 Delta-E= 0.000000000135 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99966086884 IErMin=11 ErrMin= 7.72D-08 ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 8.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-05 0.104D-03-0.528D-04-0.693D-03-0.182D-02-0.753D-02 Coeff-Com: -0.952D-02 0.117D-01 0.114D+00 0.379D+00 0.514D+00 Coeff: -0.272D-05 0.104D-03-0.528D-04-0.693D-03-0.182D-02-0.753D-02 Coeff: -0.952D-02 0.117D-01 0.114D+00 0.379D+00 0.514D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.63D-09 MaxDP=5.65D-07 DE= 1.35D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2771.99966087 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0072 KE= 2.752214424894D+03 PE=-1.849036225081D+04 EE= 6.961020810613D+03 Leave Link 502 at Wed Oct 22 23:01:19 2014, MaxMem= 1048576000 cpu: 1544.0 (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 Wed Oct 22 23:01:19 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:01:19 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 Wed Oct 22 23:02:14 2014, MaxMem= 1048576000 cpu: 438.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.40313877D+00 1.12799414D+00-3.82326402D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111705 -0.001474211 0.000657360 2 6 0.001129320 0.000303086 0.000228523 3 6 0.000318215 -0.000732386 -0.000562460 4 6 0.000379278 -0.000782718 -0.000203460 5 6 0.000555750 0.000940764 -0.000339505 6 1 0.000852362 0.000166755 0.000526467 7 1 0.000049430 -0.000312070 -0.000078574 8 1 0.000342849 -0.000312237 -0.000048171 9 1 -0.000018148 0.000777032 -0.000772068 10 8 -0.000492854 0.001105598 0.000923416 11 8 -0.002024579 -0.001243404 -0.001580194 12 8 0.000188208 0.000315247 0.000529413 13 1 0.001618246 -0.000388254 -0.000179071 14 8 -0.000214295 -0.000571381 0.000089817 15 1 -0.000082600 0.000546908 -0.000100307 16 6 0.000294588 0.001516209 0.000940880 17 8 0.000300221 -0.000663637 -0.001006088 18 8 -0.000530373 -0.000446407 -0.001364931 19 6 -0.000400511 -0.000805413 0.001029809 20 1 0.000014559 -0.000105675 0.000070545 21 1 -0.000312448 0.000252902 0.000478279 22 1 -0.000331961 0.000018902 -0.000170449 23 6 -0.000690789 0.001187654 -0.001451239 24 6 0.000036590 -0.000984957 0.000674053 25 6 -0.001192815 -0.000156605 0.000989526 26 6 0.000764972 -0.000574772 -0.001370844 27 6 0.000385653 0.000875616 0.000692717 28 1 -0.000420299 0.000318719 0.000931865 29 1 -0.000260180 -0.000066045 -0.001138897 30 1 -0.000112767 0.000435003 0.000543972 31 1 -0.000086933 0.000535198 0.000139128 32 1 0.000384930 0.000106843 -0.001039789 33 8 0.000670594 -0.001246021 0.000042400 34 8 -0.000092012 0.000202992 0.000023289 35 8 -0.000059884 -0.000399678 -0.000471893 36 1 -0.000113599 -0.002204288 0.000168317 37 8 -0.000584749 0.000474683 0.000964916 38 1 -0.000090371 -0.000584730 0.000062442 39 6 -0.000620685 0.000585477 -0.000519029 40 8 -0.000184618 -0.000287000 -0.001806654 41 8 -0.000504016 0.000102271 0.000154836 42 6 0.000047356 0.000581902 0.000494062 43 1 -0.000147313 0.000139024 -0.000217291 44 1 0.000262869 -0.000782954 0.000097801 45 1 -0.000117518 0.000378733 -0.000568720 46 6 0.001541256 0.000407756 -0.000532772 47 6 -0.000360166 -0.000446984 -0.000057917 48 6 -0.000471160 0.000295813 0.000156140 49 6 0.000547556 0.000887275 0.000455801 50 6 0.000889656 -0.000227128 0.000163378 51 1 -0.000833718 -0.000111063 0.000454361 52 1 0.000488013 -0.000039169 -0.000688820 53 1 -0.000657274 0.000229377 0.000557826 54 1 0.000339057 0.000660920 0.000920646 55 1 0.000308953 0.000133570 -0.000690402 56 8 0.000330254 0.000073641 0.000143168 57 8 0.000033425 0.000117164 0.000443609 58 1 0.000630611 0.000533003 0.000137590 59 8 -0.000638637 -0.000741593 0.000146744 60 1 -0.000092745 0.000493467 -0.000254483 61 8 -0.001092141 0.000830841 -0.000524695 62 1 0.000380182 -0.000558037 -0.000147217 63 6 -0.001187221 0.001573185 0.000618894 64 8 -0.000465737 -0.000713981 0.000601375 65 8 0.000293542 -0.000842726 -0.000727379 66 6 0.000245190 0.000235504 -0.000214339 67 1 -0.000077062 -0.000006164 -0.000003140 68 1 -0.000019860 -0.000028241 -0.000103581 69 1 0.000177221 -0.000146079 0.000009808 70 19 0.000669424 0.000646978 0.002671206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671206 RMS 0.000675677 Leave Link 716 at Wed Oct 22 23:02:14 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. Internal Forces: Max 0.004208312 RMS 0.000846540 Search for a local minimum. Step number 14 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84654D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -4.45D-04 DEPred=-1.26D-03 R= 3.54D-01 Trust test= 3.54D-01 RLast= 2.96D-01 DXMaxT set to 9.28D-01 ITU= 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00430 0.00478 0.00529 0.00591 Eigenvalues --- 0.00623 0.00679 0.00747 0.00964 0.01168 Eigenvalues --- 0.01196 0.01320 0.01350 0.01361 0.01446 Eigenvalues --- 0.01467 0.01538 0.01543 0.01543 0.01568 Eigenvalues --- 0.01578 0.01603 0.01646 0.01690 0.01706 Eigenvalues --- 0.01750 0.01964 0.02082 0.02183 0.02257 Eigenvalues --- 0.02346 0.02471 0.02744 0.02830 0.03101 Eigenvalues --- 0.03346 0.03382 0.03542 0.03721 0.03795 Eigenvalues --- 0.03930 0.04139 0.04301 0.04363 0.04585 Eigenvalues --- 0.04623 0.04682 0.04794 0.04882 0.04900 Eigenvalues --- 0.04995 0.05073 0.05210 0.05263 0.05355 Eigenvalues --- 0.05481 0.05525 0.05754 0.05933 0.06050 Eigenvalues --- 0.06316 0.06429 0.06603 0.06618 0.06781 Eigenvalues --- 0.07002 0.07030 0.07124 0.07216 0.07339 Eigenvalues --- 0.07525 0.07638 0.07825 0.07994 0.08801 Eigenvalues --- 0.09014 0.09160 0.09473 0.10043 0.10093 Eigenvalues --- 0.10296 0.10398 0.10792 0.10814 0.10877 Eigenvalues --- 0.11030 0.11437 0.11692 0.12930 0.13452 Eigenvalues --- 0.13964 0.14694 0.15309 0.15400 0.15802 Eigenvalues --- 0.15949 0.15957 0.15989 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16034 0.16069 0.16204 0.16446 Eigenvalues --- 0.17177 0.17522 0.17637 0.18286 0.18539 Eigenvalues --- 0.18727 0.19491 0.19865 0.19997 0.20597 Eigenvalues --- 0.21217 0.21255 0.22276 0.22707 0.23011 Eigenvalues --- 0.23767 0.24189 0.24413 0.24838 0.25049 Eigenvalues --- 0.25343 0.25426 0.25594 0.26130 0.26316 Eigenvalues --- 0.26394 0.26774 0.26841 0.27416 0.27747 Eigenvalues --- 0.29082 0.30745 0.31176 0.31329 0.31418 Eigenvalues --- 0.31494 0.31585 0.31647 0.31675 0.31759 Eigenvalues --- 0.31814 0.31909 0.31950 0.32028 0.32101 Eigenvalues --- 0.32649 0.33640 0.33843 0.34002 0.34025 Eigenvalues --- 0.34078 0.34137 0.34145 0.34165 0.34205 Eigenvalues --- 0.34397 0.34411 0.34644 0.35199 0.36724 Eigenvalues --- 0.38893 0.39966 0.40908 0.41122 0.41452 Eigenvalues --- 0.41818 0.42569 0.42944 0.43659 0.43764 Eigenvalues --- 0.43855 0.43893 0.44335 0.44712 0.44954 Eigenvalues --- 0.45347 0.45528 0.46192 0.47825 0.53943 Eigenvalues --- 0.54476 0.55288 0.56363 0.57179 0.57603 Eigenvalues --- 0.57708 0.57976 0.58134 0.58232 0.60633 Eigenvalues --- 0.79887 0.97519 0.99795 8.02038 RFO step: Lambda=-8.18890036D-04 EMin= 2.23741194D-03 Quartic linear search produced a step of -0.38329. Iteration 1 RMS(Cart)= 0.06266292 RMS(Int)= 0.00049567 Iteration 2 RMS(Cart)= 0.00118223 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002704 ITry= 1 IFail=0 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 9.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52697 0.00049 0.00019 0.00023 0.00042 2.52739 R2 2.59852 -0.00081 0.00030 -0.00101 -0.00072 2.59780 R3 2.85331 -0.00038 0.00047 -0.00130 -0.00083 2.85248 R4 2.91405 -0.00343 -0.00350 0.00038 -0.00310 2.91095 R5 2.05820 -0.00064 -0.00033 -0.00061 -0.00094 2.05726 R6 2.69052 0.00120 0.00131 -0.00175 -0.00043 2.69008 R7 2.70350 -0.00293 -0.00014 -0.00320 -0.00334 2.70016 R8 2.90173 -0.00127 -0.00073 -0.00127 -0.00200 2.89973 R9 2.07531 -0.00062 -0.00007 -0.00120 -0.00128 2.07404 R10 2.67577 -0.00022 -0.00044 0.00117 0.00074 2.67650 R11 2.85418 0.00011 0.00036 0.00010 0.00045 2.85464 R12 2.08924 -0.00010 0.00020 -0.00145 -0.00125 2.08799 R13 2.68367 0.00028 -0.00028 0.00124 0.00096 2.68463 R14 2.05547 -0.00035 -0.00011 -0.00055 -0.00066 2.05481 R15 2.72050 -0.00221 0.00079 -0.00463 -0.00384 2.71666 R16 1.83611 0.00033 -0.00008 0.00080 0.00072 1.83684 R17 1.83244 0.00054 0.00031 0.00007 0.00038 1.83283 R18 2.50321 0.00126 0.00045 -0.00065 -0.00021 2.50300 R19 2.31074 -0.00087 -0.00042 -0.00028 -0.00069 2.31005 R20 2.73648 0.00102 0.00082 -0.00112 -0.00030 2.73619 R21 2.06578 -0.00009 -0.00017 0.00022 0.00005 2.06583 R22 2.06219 -0.00055 -0.00029 -0.00026 -0.00055 2.06164 R23 2.05799 -0.00008 -0.00008 -0.00004 -0.00012 2.05787 R24 2.89823 -0.00017 0.00029 -0.00107 -0.00081 2.89742 R25 2.07708 -0.00106 0.00002 -0.00208 -0.00206 2.07502 R26 2.70183 0.00031 -0.00045 0.00174 0.00124 2.70307 R27 2.88673 0.00143 0.00132 -0.00161 -0.00031 2.88642 R28 2.89028 0.00265 0.00287 -0.00158 0.00129 2.89157 R29 2.07855 -0.00105 -0.00079 -0.00056 -0.00135 2.07719 R30 2.71892 0.00048 -0.00020 0.00089 0.00065 2.71957 R31 2.64135 0.00212 0.00094 0.00082 0.00175 2.64310 R32 2.93498 -0.00071 -0.00029 -0.00181 -0.00208 2.93290 R33 2.07567 -0.00073 -0.00015 -0.00127 -0.00142 2.07425 R34 2.67680 -0.00007 -0.00060 0.00168 0.00108 2.67788 R35 2.93565 -0.00020 -0.00215 0.00381 0.00166 2.93730 R36 2.07811 -0.00069 -0.00030 -0.00114 -0.00144 2.07667 R37 2.67659 0.00108 0.00034 0.00101 0.00136 2.67795 R38 2.06180 -0.00014 0.00057 -0.00203 -0.00146 2.06035 R39 2.70411 0.00129 0.00040 0.00089 0.00134 2.70545 R40 1.84951 0.00045 0.00039 -0.00027 0.00013 1.84964 R41 1.83210 0.00050 0.00032 0.00006 0.00037 1.83247 R42 2.54793 -0.00037 0.00066 -0.00220 -0.00153 2.54640 R43 2.29011 0.00024 -0.00011 0.00044 0.00033 2.29044 R44 6.79787 0.00117 -0.00727 0.03663 0.02940 6.82727 R45 2.73953 0.00001 0.00035 -0.00025 0.00011 2.73964 R46 5.38193 0.00110 -0.01832 0.05369 0.03537 5.41731 R47 2.05976 -0.00007 0.00003 -0.00027 -0.00024 2.05952 R48 2.06170 -0.00019 -0.00033 0.00025 -0.00008 2.06162 R49 2.06583 -0.00006 0.00020 -0.00056 -0.00036 2.06547 R50 7.08787 0.00045 -0.02801 0.07424 0.04622 7.13410 R51 2.93424 0.00091 0.00150 -0.00115 0.00035 2.93459 R52 2.07334 -0.00095 -0.00059 -0.00069 -0.00128 2.07206 R53 2.68540 0.00018 0.00056 -0.00076 -0.00020 2.68521 R54 2.88667 0.00051 0.00082 -0.00048 0.00035 2.88702 R55 2.90050 0.00056 0.00165 -0.00213 -0.00048 2.90003 R56 2.06911 -0.00067 -0.00031 -0.00091 -0.00121 2.06789 R57 2.68182 0.00007 -0.00018 0.00115 0.00099 2.68281 R58 2.67101 0.00050 0.00092 -0.00169 -0.00077 2.67024 R59 2.90052 -0.00082 -0.00013 -0.00246 -0.00260 2.89792 R60 2.06693 -0.00073 -0.00016 -0.00115 -0.00131 2.06562 R61 2.67776 -0.00041 -0.00024 -0.00001 -0.00025 2.67751 R62 2.90172 -0.00194 -0.00060 -0.00221 -0.00281 2.89890 R63 2.08230 -0.00073 -0.00061 -0.00030 -0.00091 2.08139 R64 2.68583 0.00015 -0.00034 0.00104 0.00070 2.68653 R65 2.06735 -0.00094 -0.00044 -0.00091 -0.00135 2.06600 R66 1.83320 0.00072 0.00046 0.00005 0.00050 1.83370 R67 1.84063 0.00022 0.00005 0.00023 0.00028 1.84091 R68 1.84107 0.00055 0.00028 0.00007 0.00035 1.84143 R69 2.53810 -0.00057 -0.00018 -0.00057 -0.00075 2.53735 R70 2.29391 -0.00122 -0.00032 -0.00096 -0.00123 2.29268 R71 6.62723 -0.00020 -0.00042 0.00459 0.00409 6.63133 R72 2.71978 0.00045 0.00043 -0.00059 -0.00016 2.71962 R73 4.95117 -0.00070 -0.00143 -0.00370 -0.00509 4.94607 R74 2.06736 -0.00007 -0.00006 0.00002 -0.00004 2.06732 R75 2.06651 0.00006 -0.00007 0.00019 0.00011 2.06662 R76 2.05992 -0.00015 -0.00012 -0.00006 -0.00019 2.05973 A1 2.17971 -0.00008 0.00017 -0.00146 -0.00127 2.17844 A2 2.14861 -0.00091 -0.00002 -0.00327 -0.00329 2.14532 A3 1.95131 0.00091 -0.00051 0.00485 0.00433 1.95564 A4 1.94018 -0.00035 -0.00254 0.00147 -0.00104 1.93914 A5 1.93541 0.00129 0.00170 0.00136 0.00307 1.93848 A6 1.98537 -0.00421 -0.00758 0.00445 -0.00310 1.98227 A7 1.84417 0.00009 0.00400 -0.00161 0.00239 1.84656 A8 1.92111 0.00152 -0.00036 -0.00065 -0.00090 1.92020 A9 1.82941 0.00211 0.00596 -0.00584 0.00009 1.82950 A10 1.96729 0.00010 -0.00200 0.00089 -0.00107 1.96622 A11 1.85798 0.00023 0.00153 -0.00079 0.00073 1.85871 A12 1.92156 -0.00160 -0.00519 0.00358 -0.00162 1.91994 A13 1.85956 -0.00012 0.00255 -0.00280 -0.00025 1.85931 A14 1.98502 0.00078 0.00079 -0.00121 -0.00039 1.98462 A15 1.86375 0.00068 0.00298 0.00002 0.00301 1.86677 A16 1.93511 -0.00012 -0.00100 0.00189 0.00091 1.93602 A17 1.89198 -0.00021 -0.00045 -0.00056 -0.00102 1.89096 A18 1.85904 0.00000 0.00077 -0.00143 -0.00066 1.85838 A19 1.89004 -0.00009 -0.00061 0.00177 0.00117 1.89120 A20 1.96951 0.00031 0.00086 -0.00170 -0.00086 1.96865 A21 1.91689 0.00008 0.00040 0.00000 0.00041 1.91730 A22 2.13365 0.00003 -0.00001 0.00094 0.00094 2.13459 A23 2.07900 -0.00022 -0.00015 -0.00085 -0.00101 2.07800 A24 2.07043 0.00018 0.00012 0.00002 0.00013 2.07056 A25 2.00256 -0.00090 0.00007 -0.00219 -0.00208 2.00048 A26 2.06917 -0.00280 -0.00139 -0.00374 -0.00514 2.06403 A27 1.91119 0.00045 -0.00104 0.00287 0.00183 1.91301 A28 1.90255 0.00008 -0.00027 0.00036 0.00009 1.90264 A29 2.09456 0.00224 0.00173 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0.90028 D163 -1.16879 0.00004 0.00066 -0.00225 -0.00159 -1.17038 D164 3.05706 -0.00014 0.00112 -0.00389 -0.00277 3.05429 D165 -1.24086 -0.00012 0.00004 -0.00301 -0.00297 -1.24383 D166 2.97090 -0.00008 0.00057 -0.00277 -0.00221 2.96869 D167 0.91357 -0.00026 0.00103 -0.00441 -0.00338 0.91018 D168 -0.98107 0.00018 0.00064 0.00503 0.00566 -0.97540 D169 -3.07499 0.00005 0.00027 0.00497 0.00524 -3.06976 D170 1.09450 0.00063 0.00321 0.00200 0.00520 1.09970 D171 -2.86447 -0.00002 0.00251 -0.00589 -0.00338 -2.86784 D172 -0.75514 0.00017 0.00468 -0.01028 -0.00560 -0.76074 D173 1.28665 -0.00006 0.00211 -0.00673 -0.00462 1.28203 D174 -0.96036 -0.00068 -0.00147 -0.00324 -0.00470 -0.96507 D175 1.10280 -0.00044 -0.00241 -0.00356 -0.00596 1.09684 D176 -3.08778 0.00018 -0.00192 -0.00180 -0.00371 -3.09149 D177 1.11126 -0.00036 -0.00093 -0.00327 -0.00419 1.10707 D178 -3.10876 -0.00012 -0.00186 -0.00358 -0.00545 -3.11421 D179 -1.01615 0.00050 -0.00138 -0.00183 -0.00320 -1.01935 D180 -3.13727 -0.00064 -0.00328 -0.00038 -0.00365 -3.14092 D181 -1.07411 -0.00040 -0.00421 -0.00069 -0.00491 -1.07901 D182 1.01850 0.00022 -0.00372 0.00106 -0.00266 1.01584 D183 -0.72587 0.00017 -0.00025 -0.00161 -0.00186 -0.72774 D184 1.43092 -0.00003 0.00076 -0.00331 -0.00255 1.42837 D185 -2.80005 -0.00033 -0.00116 -0.00201 -0.00318 -2.80323 D186 -1.01626 -0.00084 -0.00158 0.01199 0.01042 -1.00584 D187 1.01875 0.00047 0.00076 0.00801 0.00876 1.02751 D188 3.12629 -0.00036 -0.00071 0.00649 0.00576 3.13205 D189 -3.09008 -0.00070 -0.00108 0.01241 0.01134 -3.07874 D190 -1.05507 0.00061 0.00126 0.00842 0.00968 -1.04539 D191 1.05246 -0.00022 -0.00021 0.00691 0.00668 1.05915 D192 1.10672 -0.00023 -0.00025 0.01033 0.01010 1.11682 D193 -3.14145 0.00108 0.00209 0.00635 0.00844 -3.13301 D194 -1.03391 0.00025 0.00062 0.00483 0.00544 -1.02848 D195 -0.74742 -0.00011 0.00260 -0.01294 -0.01036 -0.75777 D196 -2.87063 -0.00048 0.00177 -0.01011 -0.00833 -2.87896 D197 1.34094 0.00009 0.00307 -0.01176 -0.00868 1.33226 D198 -0.13803 0.00003 0.00143 -0.00773 -0.00631 -0.14435 D199 3.04254 0.00040 0.00515 -0.00878 -0.00365 3.03888 D200 -2.58830 -0.00062 0.00423 -0.01545 -0.01119 -2.59949 D201 -1.74433 0.00052 -0.00243 0.02098 0.01853 -1.72580 D202 -2.07839 0.00078 -0.00237 0.02427 0.02189 -2.05650 D203 -2.40210 0.00068 -0.00441 0.02695 0.02258 -2.37952 D204 0.70090 0.00025 -0.00404 0.02341 0.01933 0.72023 D205 0.36683 0.00051 -0.00397 0.02670 0.02269 0.38953 D206 0.04313 0.00041 -0.00602 0.02938 0.02339 0.06651 D207 -1.09278 0.00005 -0.00136 0.00396 0.00260 -1.09018 D208 1.06823 0.00003 -0.00086 0.00312 0.00226 1.07049 D209 3.13228 0.00003 -0.00106 0.00347 0.00241 3.13469 Item Value Threshold Converged? Maximum Force 0.004208 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.268101 0.001800 NO RMS Displacement 0.062712 0.001200 NO Predicted change in Energy=-7.216619D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:02:14 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731513 -0.004185 1.643183 2 6 0 -3.294592 -1.477624 -0.141398 3 6 0 -4.482428 -0.863256 -0.905895 4 6 0 -4.696685 0.619184 -0.572638 5 6 0 -4.303376 0.913358 0.855895 6 1 0 -5.380695 -1.393177 -0.564013 7 1 0 -4.055986 1.222023 -1.241168 8 1 0 -4.485329 1.909579 1.251864 9 1 0 -3.244442 -2.554267 -0.294689 10 8 0 -3.438816 -1.292322 1.262632 11 8 0 -2.037475 -0.878815 -0.461919 12 8 0 -4.352497 -1.122340 -2.292266 13 1 0 -3.986964 -0.339451 -2.737551 14 8 0 -6.064790 0.897595 -0.835338 15 1 0 -6.210977 1.854109 -0.769041 16 6 0 -3.217611 0.308336 3.027640 17 8 0 -3.674760 -0.363041 4.073895 18 8 0 -2.347944 1.154635 3.175235 19 6 0 -4.749963 -1.321827 3.928424 20 1 0 -5.599523 -0.869486 3.410059 21 1 0 -4.399061 -2.203851 3.390720 22 1 0 -5.030004 -1.582002 4.948108 23 6 0 -0.371807 -0.220526 -1.957652 24 6 0 0.964877 -1.038943 -0.078244 25 6 0 0.975167 -2.331185 -0.897616 26 6 0 -0.480643 -2.651468 -1.329834 27 6 0 -1.320159 -1.372740 -1.605674 28 1 0 0.219925 -0.494264 -2.841189 29 1 0 1.330645 -3.134532 -0.239512 30 1 0 -0.399682 -3.198104 -2.279712 31 1 0 -2.017811 -1.554610 -2.423558 32 1 0 0.284795 -1.202428 0.769699 33 8 0 0.495073 0.075030 -0.858918 34 8 0 2.160212 -0.645486 0.532196 35 8 0 1.779152 -2.230884 -2.060218 36 1 0 2.684617 -2.494263 -1.797943 37 8 0 -1.170691 -3.406268 -0.348860 38 1 0 -0.823188 -4.311494 -0.360384 39 6 0 -1.197431 1.014865 -2.311467 40 8 0 -0.874033 2.113971 -1.602156 41 8 0 -2.055994 0.995575 -3.166781 42 6 0 -1.545251 3.335480 -2.001122 43 1 0 -1.022188 4.133769 -1.474895 44 1 0 -1.477125 3.474394 -3.081059 45 1 0 -2.596917 3.299002 -1.705637 46 6 0 3.786628 1.125987 0.285117 47 6 0 5.159108 0.084992 1.929642 48 6 0 4.836413 -1.307982 1.372346 49 6 0 4.437221 -1.213022 -0.105252 50 6 0 3.271174 -0.229850 -0.269468 51 1 0 4.683669 1.403100 -0.281284 52 1 0 3.991941 -1.718688 1.931820 53 1 0 5.291486 -0.826416 -0.683096 54 1 0 2.976172 -0.139362 -1.318300 55 1 0 5.232152 0.062640 3.021255 56 8 0 4.116015 1.010244 1.662510 57 8 0 6.385169 0.462700 1.337390 58 1 0 6.755148 1.209559 1.834287 59 8 0 5.913984 -2.214326 1.530199 60 1 0 6.727894 -1.724770 1.313671 61 8 0 4.076129 -2.497354 -0.596370 62 1 0 4.740648 -3.121885 -0.252986 63 6 0 2.726763 2.219368 0.161785 64 8 0 2.669664 2.939382 -0.970108 65 8 0 1.905160 2.434937 1.028061 66 6 0 3.661097 2.856236 -2.009981 67 1 0 4.641894 3.174939 -1.644941 68 1 0 3.720200 1.849759 -2.433641 69 1 0 3.321628 3.549997 -2.779056 70 19 0 -0.565707 1.588731 1.199114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1395537 0.0578002 0.0567648 Leave Link 202 at Wed Oct 22 23:02:14 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.0763763494 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:02:15 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:02:16 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:02:16 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.001136 0.001442 0.007974 Rot= 1.000000 -0.000041 -0.000001 0.000278 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= -2771.81873268309 Leave Link 401 at Wed Oct 22 23:02:28 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.98895342723 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98895342723 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-03 BMatP= 6.35D-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= 0.917 Goal= None Shift= 0.000 GapD= 0.917 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.04D-04 MaxDP=8.18D-03 OVMax= 1.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.04D-04 CP: 1.00D+00 E= -2772.00012186884 Delta-E= -0.011168441612 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00012186884 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 6.35D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.409D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.409D-01 0.104D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=2.73D-03 DE=-1.12D-02 OVMax= 5.80D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.88D-05 CP: 1.00D+00 1.05D+00 E= -2772.00003686922 Delta-E= 0.000084999625 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00012186884 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.454D-01 0.651D+00 0.394D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.176D-01 0.624D+00 0.394D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.31D-03 DE= 8.50D-05 OVMax= 5.10D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.07D+00 4.51D-01 E= -2772.00029763723 Delta-E= -0.000260768009 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00029763723 IErMin= 4 ErrMin= 7.41D-05 ErrMax= 7.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.249D+00 0.223D+00 0.549D+00 Coeff: -0.206D-01 0.249D+00 0.223D+00 0.549D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=4.72D-04 DE=-2.61D-04 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 1.08D+00 4.85D-01 6.88D-01 E= -2772.00030786039 Delta-E= -0.000010223168 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00030786039 IErMin= 5 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.646D-01 0.853D-01 0.349D+00 0.507D+00 Coeff: -0.646D-02 0.646D-01 0.853D-01 0.349D+00 0.507D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.67D-04 DE=-1.02D-05 OVMax= 3.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.08D+00 4.90D-01 7.50D-01 6.62D-01 E= -2772.00030982138 Delta-E= -0.000001960983 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00030982138 IErMin= 6 ErrMin= 8.13D-06 ErrMax= 8.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-03 0.525D-02 0.193D-01 0.116D+00 0.257D+00 0.603D+00 Coeff: -0.996D-03 0.525D-02 0.193D-01 0.116D+00 0.257D+00 0.603D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=4.64D-05 DE=-1.96D-06 OVMax= 9.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 1.00D+00 1.08D+00 4.93D-01 7.65D-01 6.93D-01 CP: 7.37D-01 E= -2772.00030991902 Delta-E= -0.000000097647 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00030991902 IErMin= 7 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.475D-02 0.159D-02 0.290D-01 0.976D-01 0.376D+00 Coeff-Com: 0.500D+00 Coeff: 0.159D-03-0.475D-02 0.159D-02 0.290D-01 0.976D-01 0.376D+00 Coeff: 0.500D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=2.98D-05 DE=-9.76D-08 OVMax= 7.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.08D+00 4.94D-01 7.66D-01 7.09D-01 CP: 7.78D-01 5.59D-01 E= -2772.00030994670 Delta-E= -0.000000027676 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00030994670 IErMin= 8 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.341D-02-0.118D-02 0.405D-02 0.285D-01 0.153D+00 Coeff-Com: 0.293D+00 0.526D+00 Coeff: 0.201D-03-0.341D-02-0.118D-02 0.405D-02 0.285D-01 0.153D+00 Coeff: 0.293D+00 0.526D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.21D-05 DE=-2.77D-08 OVMax= 2.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.67D-01 7.10D-01 CP: 7.89D-01 6.27D-01 7.03D-01 E= -2772.00030994933 Delta-E= -0.000000002627 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00030994933 IErMin= 9 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-04-0.115D-02-0.857D-03-0.220D-02 0.738D-03 0.255D-01 Coeff-Com: 0.795D-01 0.283D+00 0.615D+00 Coeff: 0.848D-04-0.115D-02-0.857D-03-0.220D-02 0.738D-03 0.255D-01 Coeff: 0.795D-01 0.283D+00 0.615D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.74D-06 DE=-2.63D-09 OVMax= 5.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.67D-01 7.10D-01 CP: 7.94D-01 6.38D-01 7.80D-01 7.98D-01 E= -2772.00030994964 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00030994964 IErMin=10 ErrMin= 9.31D-08 ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04-0.191D-03-0.271D-03-0.146D-02-0.245D-02-0.331D-02 Coeff-Com: 0.790D-02 0.863D-01 0.299D+00 0.614D+00 Coeff: 0.197D-04-0.191D-03-0.271D-03-0.146D-02-0.245D-02-0.331D-02 Coeff: 0.790D-02 0.863D-01 0.299D+00 0.614D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=9.17D-07 DE=-3.13D-10 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.22D-09 CP: 1.00D+00 1.08D+00 4.94D-01 7.67D-01 7.11D-01 CP: 7.94D-01 6.41D-01 7.95D-01 8.54D-01 7.67D-01 E= -2772.00030994975 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00030994975 IErMin=11 ErrMin= 4.81D-08 ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 3.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.693D-04-0.253D-04-0.538D-03-0.160D-02-0.615D-02 Coeff-Com: -0.834D-02 0.726D-02 0.808D-01 0.377D+00 0.551D+00 Coeff: -0.140D-05 0.693D-04-0.253D-04-0.538D-03-0.160D-02-0.615D-02 Coeff: -0.834D-02 0.726D-02 0.808D-01 0.377D+00 0.551D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=4.43D-07 DE=-1.15D-10 OVMax= 7.23D-07 SCF Done: E(RB3LYP) = -2772.00030995 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 KE= 2.752236423029D+03 PE=-1.847040411888D+04 EE= 6.951091009549D+03 Leave Link 502 at Wed Oct 22 23:05:39 2014, MaxMem= 1048576000 cpu: 1518.7 (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 Wed Oct 22 23:05:39 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:05:39 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 Wed Oct 22 23:06:34 2014, MaxMem= 1048576000 cpu: 432.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.46738229D+00 1.10558841D+00 3.24594058D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832615 0.000158865 0.000339837 2 6 -0.000099611 0.000203573 0.000336340 3 6 0.000777940 -0.000176512 0.000001452 4 6 0.000449586 0.000029723 -0.000321496 5 6 0.000151513 0.000323565 -0.000102295 6 1 0.000463514 -0.000147541 -0.000041314 7 1 0.000032943 0.000003336 -0.000033036 8 1 0.000338450 -0.000153614 -0.000050878 9 1 -0.000279556 0.000795999 -0.000390169 10 8 -0.000518248 0.000517554 0.001059388 11 8 -0.000522292 -0.000430542 -0.001195237 12 8 -0.000547648 0.000005542 -0.000115486 13 1 0.000969535 0.000164944 0.000441642 14 8 -0.000321077 -0.000289373 0.000349360 15 1 -0.000022284 0.000338530 -0.000218305 16 6 0.001292228 -0.001132942 0.000028599 17 8 -0.000144153 -0.000291411 -0.000558388 18 8 -0.000244718 0.000736740 -0.000578217 19 6 -0.000650747 -0.000406974 0.000779410 20 1 0.000053806 -0.000096681 0.000001471 21 1 -0.000097090 0.000181875 0.000266149 22 1 -0.000274951 -0.000017581 -0.000096440 23 6 -0.000476038 -0.000316371 0.000278585 24 6 -0.000685851 0.000241096 0.000548025 25 6 0.000417064 -0.000049096 -0.000295444 26 6 0.000368796 -0.000114472 -0.001031517 27 6 0.000567680 0.000435402 0.000253172 28 1 -0.000188296 0.000244844 0.000190129 29 1 -0.000277554 -0.000087511 -0.000089851 30 1 0.000082191 0.000230658 0.000406895 31 1 0.000128725 0.000280619 -0.000220930 32 1 -0.000007940 -0.000047881 -0.000516198 33 8 0.000421627 -0.000394309 -0.000087402 34 8 0.000312932 -0.000542881 -0.000523378 35 8 -0.000953903 0.000077848 0.000184477 36 1 0.000644241 0.000485356 0.000076714 37 8 0.000525860 -0.000922680 0.000865139 38 1 -0.000053607 -0.000449697 0.000032954 39 6 0.000624473 0.001036312 -0.000874692 40 8 -0.000061848 -0.000251247 -0.001426209 41 8 -0.001007422 -0.000743511 0.000163714 42 6 -0.000072810 0.000661359 0.000423245 43 1 -0.000097123 0.000074060 -0.000064026 44 1 0.000142282 -0.000606098 0.000072791 45 1 -0.000132088 0.000256996 -0.000420615 46 6 0.001004035 0.000651251 -0.000466778 47 6 -0.000432905 -0.000374900 -0.000118457 48 6 -0.000202668 -0.000096966 0.000225296 49 6 -0.000401887 0.000046981 -0.000382387 50 6 0.000148407 -0.000396559 0.000092801 51 1 -0.000518855 -0.000193243 0.000331463 52 1 0.000296586 -0.000197015 -0.000344426 53 1 -0.000488376 -0.000004985 0.000226375 54 1 0.000105472 -0.000091354 0.000163407 55 1 0.000201523 0.000283158 -0.000258197 56 8 0.000307697 -0.000000029 0.000194266 57 8 0.000275452 0.000682440 0.000354840 58 1 0.000539499 0.000315803 0.000048162 59 8 -0.000390249 -0.000739149 0.000152446 60 1 -0.000165637 0.000420717 -0.000108374 61 8 -0.000335024 -0.000309475 -0.000072322 62 1 0.000194892 -0.000122612 0.000249508 63 6 -0.000423964 0.000840954 0.000445265 64 8 -0.000472246 -0.000505946 0.000249669 65 8 -0.000343760 -0.000703619 0.000186039 66 6 0.000299146 0.000262330 -0.000406468 67 1 -0.000078785 0.000034097 -0.000069180 68 1 -0.000055215 0.000032023 -0.000117192 69 1 0.000143862 -0.000080819 -0.000023639 70 19 0.000597083 0.000431049 0.001599921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599921 RMS 0.000450349 Leave Link 716 at Wed Oct 22 23:06:34 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 0.003540667 RMS 0.000488766 Search for a local minimum. Step number 15 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48877D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -6.49D-04 DEPred=-7.22D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.5600D+00 6.3737D-01 Trust test= 8.99D-01 RLast= 2.12D-01 DXMaxT set to 9.28D-01 ITU= 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00185 0.00421 0.00477 0.00533 0.00570 Eigenvalues --- 0.00621 0.00682 0.00748 0.00963 0.01080 Eigenvalues --- 0.01189 0.01209 0.01328 0.01359 0.01464 Eigenvalues --- 0.01536 0.01542 0.01543 0.01556 0.01562 Eigenvalues --- 0.01598 0.01611 0.01659 0.01688 0.01717 Eigenvalues --- 0.01911 0.02011 0.02128 0.02242 0.02254 Eigenvalues --- 0.02337 0.02592 0.02735 0.02941 0.03106 Eigenvalues --- 0.03329 0.03422 0.03552 0.03772 0.03805 Eigenvalues --- 0.03834 0.04127 0.04281 0.04368 0.04577 Eigenvalues --- 0.04596 0.04719 0.04769 0.04898 0.04951 Eigenvalues --- 0.05039 0.05069 0.05240 0.05262 0.05358 Eigenvalues --- 0.05514 0.05601 0.05733 0.05949 0.06077 Eigenvalues --- 0.06327 0.06534 0.06597 0.06613 0.06673 Eigenvalues --- 0.07014 0.07071 0.07142 0.07211 0.07336 Eigenvalues --- 0.07581 0.07752 0.07922 0.07982 0.08781 Eigenvalues --- 0.09040 0.09184 0.09609 0.10037 0.10078 Eigenvalues --- 0.10290 0.10407 0.10668 0.10812 0.10871 Eigenvalues --- 0.11093 0.11405 0.11718 0.13010 0.13150 Eigenvalues --- 0.14004 0.14705 0.15324 0.15488 0.15898 Eigenvalues --- 0.15955 0.15972 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16020 0.16032 0.16152 0.16252 0.16655 Eigenvalues --- 0.17232 0.17593 0.17970 0.18398 0.18679 Eigenvalues --- 0.19273 0.19564 0.19902 0.20006 0.20769 Eigenvalues --- 0.21056 0.22208 0.22344 0.22691 0.23106 Eigenvalues --- 0.24173 0.24212 0.24393 0.24988 0.25043 Eigenvalues --- 0.25355 0.25559 0.25636 0.25926 0.26261 Eigenvalues --- 0.26675 0.26774 0.26871 0.27587 0.28143 Eigenvalues --- 0.29503 0.30281 0.31014 0.31209 0.31344 Eigenvalues --- 0.31430 0.31502 0.31587 0.31704 0.31745 Eigenvalues --- 0.31776 0.31834 0.31939 0.32013 0.32103 Eigenvalues --- 0.32115 0.32903 0.33865 0.34002 0.34044 Eigenvalues --- 0.34090 0.34135 0.34148 0.34199 0.34261 Eigenvalues --- 0.34400 0.34411 0.34670 0.35998 0.37175 Eigenvalues --- 0.38735 0.39983 0.40933 0.41273 0.41372 Eigenvalues --- 0.42205 0.42677 0.43034 0.43564 0.43736 Eigenvalues --- 0.43829 0.43901 0.44321 0.44565 0.44811 Eigenvalues --- 0.45341 0.45370 0.46259 0.47687 0.53870 Eigenvalues --- 0.54449 0.55315 0.56366 0.57060 0.57595 Eigenvalues --- 0.57707 0.57985 0.58135 0.58231 0.60685 Eigenvalues --- 0.79876 0.97564 0.99762 8.00892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.63060299D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 6.49D-04 SmlDif= 1.00D-05 RMS Error= 0.1752451460D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.93577 0.06423 Iteration 1 RMS(Cart)= 0.09095338 RMS(Int)= 0.00178377 Iteration 2 RMS(Cart)= 0.00354937 RMS(Int)= 0.00009430 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00009426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009426 ITry= 1 IFail=0 DXMaxC= 5.18D-01 DCOld= 1.00D+10 DXMaxT= 9.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52739 0.00004 -0.00003 0.00040 0.00037 2.52776 R2 2.59780 -0.00059 0.00005 -0.00227 -0.00217 2.59562 R3 2.85248 -0.00036 0.00005 -0.00276 -0.00270 2.84977 R4 2.91095 -0.00142 0.00020 -0.00552 -0.00530 2.90565 R5 2.05726 -0.00075 0.00006 -0.00266 -0.00260 2.05467 R6 2.69008 0.00102 0.00003 -0.00037 -0.00031 2.68977 R7 2.70016 -0.00050 0.00021 -0.00591 -0.00569 2.69446 R8 2.89973 0.00002 0.00013 -0.00103 -0.00095 2.89878 R9 2.07404 -0.00032 0.00008 -0.00279 -0.00271 2.07133 R10 2.67650 -0.00032 -0.00005 0.00133 0.00128 2.67778 R11 2.85464 0.00008 -0.00003 0.00077 0.00070 2.85533 R12 2.08799 0.00004 0.00008 -0.00246 -0.00238 2.08561 R13 2.68463 0.00032 -0.00006 0.00267 0.00261 2.68724 R14 2.05481 -0.00022 0.00004 -0.00142 -0.00138 2.05343 R15 2.71666 0.00009 0.00025 -0.00732 -0.00707 2.70959 R16 1.83684 0.00029 -0.00005 0.00200 0.00196 1.83879 R17 1.83283 0.00032 -0.00002 0.00094 0.00092 1.83374 R18 2.50300 0.00102 0.00001 0.00028 0.00029 2.50329 R19 2.31005 0.00027 0.00004 -0.00008 -0.00004 2.31001 R20 2.73619 0.00084 0.00002 0.00044 0.00046 2.73664 R21 2.06583 -0.00009 0.00000 0.00003 0.00003 2.06586 R22 2.06164 -0.00031 0.00004 -0.00119 -0.00115 2.06049 R23 2.05787 -0.00001 0.00001 -0.00016 -0.00015 2.05771 R24 2.89742 -0.00095 0.00005 -0.00391 -0.00385 2.89357 R25 2.07502 -0.00032 0.00013 -0.00400 -0.00387 2.07115 R26 2.70307 -0.00024 -0.00008 0.00214 0.00218 2.70525 R27 2.88642 0.00059 0.00002 -0.00137 -0.00135 2.88507 R28 2.89157 -0.00020 -0.00008 -0.00393 -0.00395 2.88762 R29 2.07719 -0.00039 0.00009 -0.00223 -0.00215 2.07504 R30 2.71957 -0.00037 -0.00004 0.00057 0.00069 2.72025 R31 2.64310 -0.00002 -0.00011 0.00007 -0.00001 2.64309 R32 2.93290 -0.00009 0.00013 -0.00458 -0.00456 2.92834 R33 2.07425 -0.00008 0.00009 -0.00243 -0.00234 2.07192 R34 2.67788 -0.00035 -0.00007 0.00260 0.00253 2.68042 R35 2.93730 0.00129 -0.00011 0.00905 0.00879 2.94609 R36 2.07667 -0.00046 0.00009 -0.00332 -0.00323 2.07344 R37 2.67795 0.00112 -0.00009 0.00400 0.00391 2.68186 R38 2.06035 0.00004 0.00009 -0.00275 -0.00266 2.05768 R39 2.70545 -0.00035 -0.00009 0.00050 0.00039 2.70584 R40 1.84964 0.00048 -0.00001 0.00070 0.00069 1.85033 R41 1.83247 0.00040 -0.00002 0.00104 0.00102 1.83350 R42 2.54640 -0.00035 0.00010 -0.00419 -0.00404 2.54236 R43 2.29044 0.00061 -0.00002 0.00135 0.00133 2.29177 R44 6.82727 0.00065 -0.00189 0.07679 0.07473 6.90199 R45 2.73964 0.00011 -0.00001 0.00016 0.00010 2.73974 R46 5.41731 0.00071 -0.00227 0.11211 0.10991 5.52722 R47 2.05952 -0.00002 0.00002 -0.00058 -0.00056 2.05896 R48 2.06162 -0.00014 0.00000 -0.00013 -0.00012 2.06150 R49 2.06547 0.00001 0.00002 -0.00080 -0.00078 2.06469 R50 7.13410 0.00032 -0.00297 0.14476 0.14186 7.27596 R51 2.93459 0.00093 -0.00002 0.00235 0.00236 2.93695 R52 2.07206 -0.00064 0.00008 -0.00310 -0.00302 2.06904 R53 2.68521 0.00014 0.00001 -0.00090 -0.00088 2.68433 R54 2.88702 0.00063 -0.00002 0.00177 0.00175 2.88877 R55 2.90003 0.00109 0.00003 0.00025 0.00027 2.90030 R56 2.06789 -0.00025 0.00008 -0.00224 -0.00216 2.06573 R57 2.68281 -0.00007 -0.00006 0.00140 0.00134 2.68415 R58 2.67024 0.00081 0.00005 -0.00052 -0.00047 2.66977 R59 2.89792 0.00006 0.00017 -0.00336 -0.00320 2.89473 R60 2.06562 -0.00033 0.00008 -0.00276 -0.00268 2.06294 R61 2.67751 -0.00021 0.00002 -0.00023 -0.00022 2.67729 R62 2.89890 -0.00056 0.00018 -0.00522 -0.00504 2.89387 R63 2.08139 -0.00050 0.00006 -0.00208 -0.00202 2.07937 R64 2.68653 0.00037 -0.00005 0.00272 0.00268 2.68921 R65 2.06600 -0.00019 0.00009 -0.00205 -0.00196 2.06404 R66 1.83370 0.00047 -0.00003 0.00125 0.00122 1.83492 R67 1.84091 0.00010 -0.00002 0.00077 0.00075 1.84166 R68 1.84143 0.00030 -0.00002 0.00087 0.00085 1.84228 R69 2.53735 0.00019 0.00005 -0.00052 -0.00047 2.53688 R70 2.29268 0.00021 0.00008 -0.00160 -0.00133 2.29135 R71 6.63133 -0.00033 -0.00026 0.00818 0.00781 6.63914 R72 2.71962 0.00065 0.00001 0.00080 0.00081 2.72043 R73 4.94607 -0.00037 0.00033 -0.00259 -0.00219 4.94388 R74 2.06732 -0.00009 0.00000 -0.00022 -0.00021 2.06710 R75 2.06662 0.00001 -0.00001 0.00020 0.00019 2.06681 R76 2.05973 -0.00008 0.00001 -0.00035 -0.00034 2.05939 A1 2.17844 0.00020 0.00008 -0.00320 -0.00325 2.17519 A2 2.14532 0.00026 0.00021 -0.00564 -0.00540 2.13992 A3 1.95564 -0.00050 -0.00028 0.00780 0.00756 1.96320 A4 1.93914 0.00042 0.00007 0.00108 0.00114 1.94028 A5 1.93848 0.00027 -0.00020 0.00416 0.00393 1.94241 A6 1.98227 -0.00354 0.00020 -0.01236 -0.01216 1.97010 A7 1.84656 -0.00019 -0.00015 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-0.00045 0.00158 -0.06231 -0.06070 2.47301 D106 2.66504 0.00040 0.00263 -0.07485 -0.07213 2.59291 D107 -1.60818 0.00039 0.00215 -0.06971 -0.06750 -1.67567 D108 0.50638 -0.00030 0.00201 -0.07274 -0.07068 0.43570 D109 0.56883 -0.00005 0.00261 -0.08165 -0.07903 0.48981 D110 2.57880 -0.00006 0.00214 -0.07651 -0.07439 2.50440 D111 -1.58983 -0.00075 0.00200 -0.07954 -0.07758 -1.66741 D112 -1.27365 -0.00018 0.00053 -0.02547 -0.02523 -1.29888 D113 2.84173 0.00029 0.00034 -0.00932 -0.00870 2.83303 D114 0.79596 -0.00033 0.00041 -0.02169 -0.02128 0.77468 D115 2.26984 -0.00029 -0.00074 0.02513 0.02443 2.29427 D116 -2.00765 -0.00003 -0.00054 0.02909 0.02858 -1.97907 D117 0.14329 -0.00035 -0.00086 0.02840 0.02756 0.17086 D118 3.04059 -0.00030 0.00133 -0.05264 -0.05119 2.98940 D119 -0.08909 -0.00025 0.00050 -0.02153 -0.02089 -0.10999 D120 2.79237 -0.00016 0.00093 -0.04169 -0.04069 2.75168 D121 1.24644 -0.00019 -0.00021 -0.01235 -0.01245 1.23399 D122 1.35846 -0.00053 0.00024 -0.02553 -0.02526 1.33321 D123 -1.19865 -0.00012 0.00040 -0.03740 -0.03697 -1.23562 D124 -2.74458 -0.00015 -0.00073 -0.00806 -0.00873 -2.75331 D125 -2.63256 -0.00049 -0.00029 -0.02124 -0.02153 -2.65409 D126 -2.94421 0.00025 -0.00022 0.00659 0.00645 -2.93776 D127 -0.85645 0.00015 -0.00015 0.00440 0.00450 -0.85194 D128 1.25433 -0.00014 -0.00009 0.00221 0.00226 1.25659 D129 -2.61716 0.00018 0.00003 0.00121 0.00124 -2.61592 D130 -1.08416 -0.00015 -0.00100 0.02642 0.02560 -1.05856 D131 -0.84490 -0.00028 -0.00064 0.01621 0.01543 -0.82948 D132 -0.63995 0.00028 -0.00001 0.01006 0.00996 -0.62999 D133 0.89304 -0.00005 -0.00104 0.03526 0.03433 0.92737 D134 1.13230 -0.00018 -0.00069 0.02505 0.02415 1.15645 D135 1.72518 0.00025 -0.00001 0.00237 0.00231 1.72749 D136 -3.02501 -0.00008 -0.00104 0.02758 0.02667 -2.99834 D137 -2.78575 -0.00021 -0.00069 0.01737 0.01650 -2.76925 D138 3.06679 -0.00009 0.00048 -0.00081 -0.00034 3.06645 D139 1.01002 0.00013 0.00055 -0.00394 -0.00338 1.00664 D140 -1.09517 -0.00003 0.00050 -0.00412 -0.00362 -1.09879 D141 0.97926 -0.00004 0.00043 0.00037 0.00078 0.98004 D142 -1.07751 0.00018 0.00050 -0.00276 -0.00226 -1.07977 D143 3.10048 0.00003 0.00044 -0.00294 -0.00250 3.09798 D144 -1.10264 -0.00004 0.00071 -0.00622 -0.00555 -1.10819 D145 3.12378 0.00018 0.00078 -0.00935 -0.00858 3.11519 D146 1.01858 0.00002 0.00072 -0.00953 -0.00882 1.00976 D147 1.08320 -0.00002 0.00002 -0.00100 -0.00098 1.08222 D148 -0.98906 0.00001 -0.00001 -0.00126 -0.00126 -0.99032 D149 -3.07482 -0.00014 -0.00007 0.00023 0.00018 -3.07464 D150 -1.54256 0.00016 -0.00007 -0.00462 -0.00468 -1.54724 D151 1.55559 -0.00008 0.00011 -0.00917 -0.00902 1.54658 D152 0.82910 -0.00021 -0.00015 -0.00630 -0.00649 0.82261 D153 0.54803 0.00019 0.00006 -0.00747 -0.00740 0.54063 D154 -2.63700 -0.00005 0.00024 -0.01202 -0.01174 -2.64874 D155 2.91969 -0.00019 -0.00003 -0.00915 -0.00921 2.91048 D156 2.62470 0.00029 0.00004 -0.00750 -0.00747 2.61724 D157 -0.56032 0.00004 0.00022 -0.01205 -0.01180 -0.57213 D158 -1.28682 -0.00009 -0.00004 -0.00918 -0.00928 -1.29610 D159 2.92675 0.00000 0.00005 -0.00071 -0.00066 2.92609 D160 0.85609 -0.00001 0.00000 0.00064 0.00065 0.85674 D161 -1.20242 -0.00003 0.00008 -0.00023 -0.00015 -1.20257 D162 0.90028 0.00009 0.00015 -0.00145 -0.00130 0.89898 D163 -1.17038 0.00007 0.00010 -0.00009 0.00001 -1.17037 D164 3.05429 0.00006 0.00018 -0.00097 -0.00079 3.05350 D165 -1.24383 -0.00001 0.00019 -0.00532 -0.00513 -1.24896 D166 2.96869 -0.00003 0.00014 -0.00396 -0.00382 2.96487 D167 0.91018 -0.00005 0.00022 -0.00483 -0.00462 0.90556 D168 -0.97540 -0.00018 -0.00036 0.00204 0.00167 -0.97374 D169 -3.06976 -0.00012 -0.00034 0.00314 0.00280 -3.06695 D170 1.09970 0.00062 -0.00033 0.00464 0.00430 1.10401 D171 -2.86784 -0.00001 0.00022 -0.01064 -0.01042 -2.87827 D172 -0.76074 0.00032 0.00036 -0.01487 -0.01451 -0.77524 D173 1.28203 -0.00015 0.00030 -0.01417 -0.01388 1.26815 D174 -0.96507 0.00001 0.00030 0.00321 0.00351 -0.96156 D175 1.09684 -0.00014 0.00038 0.00227 0.00265 1.09949 D176 -3.09149 -0.00011 0.00024 0.00535 0.00560 -3.08590 D177 1.10707 0.00020 0.00027 0.00470 0.00497 1.11204 D178 -3.11421 0.00005 0.00035 0.00376 0.00411 -3.11010 D179 -1.01935 0.00009 0.00021 0.00685 0.00705 -1.01230 D180 -3.14092 -0.00008 0.00023 0.00375 0.00399 -3.13693 D181 -1.07901 -0.00023 0.00032 0.00281 0.00313 -1.07588 D182 1.01584 -0.00020 0.00017 0.00590 0.00607 1.02191 D183 -0.72774 0.00004 0.00012 -0.00163 -0.00151 -0.72925 D184 1.42837 0.00011 0.00016 0.00043 0.00059 1.42896 D185 -2.80323 -0.00016 0.00020 -0.00296 -0.00276 -2.80599 D186 -1.00584 -0.00049 -0.00067 -0.00418 -0.00482 -1.01066 D187 1.02751 -0.00014 -0.00056 -0.00142 -0.00199 1.02552 D188 3.13205 -0.00008 -0.00037 -0.00241 -0.00277 3.12928 D189 -3.07874 -0.00034 -0.00073 -0.00390 -0.00462 -3.08336 D190 -1.04539 0.00000 -0.00062 -0.00114 -0.00178 -1.04717 D191 1.05915 0.00006 -0.00043 -0.00213 -0.00256 1.05659 D192 1.11682 -0.00052 -0.00065 -0.00802 -0.00865 1.10817 D193 -3.13301 -0.00017 -0.00054 -0.00525 -0.00581 -3.13883 D194 -1.02848 -0.00011 -0.00035 -0.00624 -0.00659 -1.03507 D195 -0.75777 0.00011 0.00067 -0.01597 -0.01531 -0.77308 D196 -2.87896 0.00006 0.00053 -0.01273 -0.01219 -2.89115 D197 1.33226 0.00002 0.00056 -0.01457 -0.01401 1.31825 D198 -0.14435 -0.00010 0.00041 -0.01695 -0.01652 -0.16086 D199 3.03888 0.00015 0.00023 -0.01258 -0.01236 3.02653 D200 -2.59949 -0.00015 0.00072 -0.02429 -0.02358 -2.62307 D201 -1.72580 0.00017 -0.00119 0.03310 0.03193 -1.69387 D202 -2.05650 0.00022 -0.00141 0.03801 0.03664 -2.01986 D203 -2.37952 0.00017 -0.00145 0.04457 0.04320 -2.33632 D204 0.72023 0.00007 -0.00124 0.03146 0.03019 0.75042 D205 0.38953 0.00012 -0.00146 0.03637 0.03491 0.42443 D206 0.06651 0.00007 -0.00150 0.04293 0.04146 0.10798 D207 -1.09018 0.00000 -0.00017 0.00792 0.00775 -1.08243 D208 1.07049 0.00009 -0.00015 0.00788 0.00773 1.07822 D209 3.13469 0.00003 -0.00015 0.00779 0.00764 -3.14086 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.517716 0.001800 NO RMS Displacement 0.090768 0.001200 NO Predicted change in Energy=-6.536396D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:06:34 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.784264 -0.053448 1.649606 2 6 0 -3.349863 -1.495566 -0.153803 3 6 0 -4.462784 -0.804294 -0.958653 4 6 0 -4.628806 0.674159 -0.584928 5 6 0 -4.257927 0.916525 0.859634 6 1 0 -5.401094 -1.302121 -0.688135 7 1 0 -3.953977 1.269553 -1.223810 8 1 0 -4.384869 1.914420 1.270556 9 1 0 -3.336289 -2.566333 -0.342103 10 8 0 -3.556033 -1.346570 1.246649 11 8 0 -2.060438 -0.938730 -0.399490 12 8 0 -4.259828 -1.016207 -2.344961 13 1 0 -3.763640 -0.267774 -2.719751 14 8 0 -5.981828 1.009826 -0.865677 15 1 0 -6.088764 1.972262 -0.803173 16 6 0 -3.307747 0.204671 3.056900 17 8 0 -3.821274 -0.475262 4.071182 18 8 0 -2.385597 0.984273 3.247002 19 6 0 -4.964450 -1.346393 3.893766 20 1 0 -5.764853 -0.825104 3.362064 21 1 0 -4.673025 -2.248576 3.355216 22 1 0 -5.288114 -1.591968 4.904026 23 6 0 -0.392340 -0.255499 -1.877019 24 6 0 0.983519 -1.054972 -0.016681 25 6 0 1.002286 -2.334298 -0.852118 26 6 0 -0.459887 -2.689890 -1.222110 27 6 0 -1.317561 -1.423934 -1.525832 28 1 0 0.208727 -0.523598 -2.753414 29 1 0 1.410566 -3.137227 -0.227035 30 1 0 -0.407821 -3.288282 -2.140316 31 1 0 -1.996798 -1.623407 -2.353182 32 1 0 0.328415 -1.243695 0.844115 33 8 0 0.464609 0.054486 -0.772978 34 8 0 2.185521 -0.635670 0.562656 35 8 0 1.756915 -2.189816 -2.044410 36 1 0 2.678429 -2.436645 -1.823888 37 8 0 -1.106232 -3.391864 -0.171616 38 1 0 -0.764459 -4.299770 -0.155106 39 6 0 -1.237340 0.962303 -2.242780 40 8 0 -0.886583 2.084424 -1.588711 41 8 0 -2.111565 0.916869 -3.082085 42 6 0 -1.528127 3.301039 -2.047194 43 1 0 -0.981227 4.111334 -1.566101 44 1 0 -1.458100 3.376674 -3.133212 45 1 0 -2.579725 3.310487 -1.750895 46 6 0 3.800278 1.142606 0.273866 47 6 0 5.229674 0.092106 1.859120 48 6 0 4.891197 -1.296862 1.300789 49 6 0 4.438445 -1.193783 -0.158962 50 6 0 3.268785 -0.211880 -0.272322 51 1 0 4.676560 1.425307 -0.318582 52 1 0 4.069000 -1.715782 1.884076 53 1 0 5.269218 -0.802834 -0.765394 54 1 0 2.936746 -0.112781 -1.308142 55 1 0 5.341055 0.057856 2.946031 56 8 0 4.176272 1.018926 1.638091 57 8 0 6.435764 0.476203 1.231609 58 1 0 6.817291 1.226161 1.716210 59 8 0 5.977595 -2.199315 1.412700 60 1 0 6.779629 -1.701729 1.169955 61 8 0 4.057978 -2.477781 -0.640333 62 1 0 4.742683 -3.101020 -0.335104 63 6 0 2.734506 2.234798 0.183952 64 8 0 2.653119 2.958853 -0.943572 65 8 0 1.930438 2.441248 1.067739 66 6 0 3.633079 2.894695 -1.996182 67 1 0 4.614940 3.218555 -1.638968 68 1 0 3.696372 1.893085 -2.430887 69 1 0 3.279510 3.592440 -2.754977 70 19 0 -0.548128 1.631513 1.280998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1405438 0.0573968 0.0562678 Leave Link 202 at Wed Oct 22 23:06:34 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5990.3584270423 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:06:34 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 655 656 656 656 656 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:06:35 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:06:36 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.002986 -0.006979 0.022270 Rot= 0.999997 -0.002263 -0.000732 -0.000766 Ang= -0.29 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= -2771.81892413991 Leave Link 401 at Wed Oct 22 23:06:48 2014, MaxMem= 1048576000 cpu: 96.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.96337374305 DIIS: error= 2.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96337374305 IErMin= 1 ErrMin= 2.09D-03 ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-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=3.70D-04 MaxDP=2.46D-02 OVMax= 2.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.70D-04 CP: 1.00D+00 E= -2771.99914425645 Delta-E= -0.035770513399 Rises=F Damp=F DIIS: error= 7.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99914425645 IErMin= 2 ErrMin= 7.52D-04 ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-04 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 Coeff-Com: -0.171D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.169D-01 0.102D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=9.85D-03 DE=-3.58D-02 OVMax= 1.46D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 9.99D-01 1.03D+00 E= -2771.99781042490 Delta-E= 0.001333831544 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99914425645 IErMin= 2 ErrMin= 7.52D-04 ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 8.17D-04 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.491D-01 0.696D+00 0.353D+00 Coeff-En: 0.000D+00 0.709D+00 0.291D+00 Coeff: -0.919D-02 0.707D+00 0.302D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.54D-05 MaxDP=6.71D-03 DE= 1.33D-03 OVMax= 1.02D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 9.99D-01 1.06D+00 4.67D-01 E= -2772.00000997174 Delta-E= -0.002199546838 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00000997174 IErMin= 4 ErrMin= 9.20D-05 ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 8.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.244D+00 0.966D-01 0.681D+00 Coeff: -0.219D-01 0.244D+00 0.966D-01 0.681D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=7.35D-04 DE=-2.20D-03 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.81D-06 CP: 9.99D-01 1.07D+00 4.17D-01 7.93D-01 E= -2772.00002500757 Delta-E= -0.000015035825 Rises=F Damp=F DIIS: error= 9.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00002500757 IErMin= 4 ErrMin= 9.20D-05 ErrMax= 9.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-02 0.666D-01 0.166D-01 0.424D+00 0.500D+00 Coeff: -0.738D-02 0.666D-01 0.166D-01 0.424D+00 0.500D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=3.57D-04 DE=-1.50D-05 OVMax= 5.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 9.99D-01 1.07D+00 4.26D-01 8.76D-01 6.74D-01 E= -2772.00003305278 Delta-E= -0.000008045216 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00003305278 IErMin= 6 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.472D-02-0.277D-02 0.137D+00 0.250D+00 0.613D+00 Coeff: -0.117D-02 0.472D-02-0.277D-02 0.137D+00 0.250D+00 0.613D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.67D-04 DE=-8.05D-06 OVMax= 3.84D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.99D-01 1.07D+00 4.27D-01 8.95D-01 7.08D-01 CP: 6.58D-01 E= -2772.00003348912 Delta-E= -0.000000436336 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00003348912 IErMin= 7 ErrMin= 7.55D-06 ErrMax= 7.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.561D-02-0.374D-02 0.309D-01 0.901D-01 0.381D+00 Coeff-Com: 0.507D+00 Coeff: 0.183D-03-0.561D-02-0.374D-02 0.309D-01 0.901D-01 0.381D+00 Coeff: 0.507D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=9.34D-05 DE=-4.36D-07 OVMax= 1.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 9.99D-01 1.07D+00 4.28D-01 8.98D-01 7.16D-01 CP: 7.33D-01 5.65D-01 E= -2772.00003362219 Delta-E= -0.000000133074 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00003362219 IErMin= 8 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.397D-02-0.189D-02 0.140D-02 0.220D-01 0.148D+00 Coeff-Com: 0.289D+00 0.545D+00 Coeff: 0.250D-03-0.397D-02-0.189D-02 0.140D-02 0.220D-01 0.148D+00 Coeff: 0.289D+00 0.545D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.32D-05 DE=-1.33D-07 OVMax= 4.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.99D-01 1.07D+00 4.28D-01 8.98D-01 7.20D-01 CP: 7.44D-01 6.22D-01 6.65D-01 E= -2772.00003363339 Delta-E= -0.000000011198 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00003363339 IErMin= 9 ErrMin= 5.81D-07 ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.141D-02-0.545D-03-0.265D-02 0.128D-02 0.342D-01 Coeff-Com: 0.919D-01 0.283D+00 0.594D+00 Coeff: 0.106D-03-0.141D-02-0.545D-03-0.265D-02 0.128D-02 0.342D-01 Coeff: 0.919D-01 0.283D+00 0.594D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=4.41D-06 DE=-1.12D-08 OVMax= 4.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 9.99D-01 1.07D+00 4.28D-01 8.98D-01 7.20D-01 CP: 7.46D-01 6.32D-01 7.16D-01 7.62D-01 E= -2772.00003363441 Delta-E= -0.000000001020 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00003363441 IErMin=10 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-04-0.256D-03-0.513D-04-0.148D-02-0.184D-02 0.648D-03 Coeff-Com: 0.135D-01 0.835D-01 0.307D+00 0.599D+00 Coeff: 0.255D-04-0.256D-03-0.513D-04-0.148D-02-0.184D-02 0.648D-03 Coeff: 0.135D-01 0.835D-01 0.307D+00 0.599D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.84D-06 DE=-1.02D-09 OVMax= 4.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 9.99D-01 1.07D+00 4.28D-01 8.98D-01 7.20D-01 CP: 7.47D-01 6.33D-01 7.32D-01 8.15D-01 7.52D-01 E= -2772.00003363473 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00003363473 IErMin=11 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-05 0.407D-04 0.497D-04-0.601D-03-0.142D-02-0.461D-02 Coeff-Com: -0.432D-02 0.151D-01 0.121D+00 0.403D+00 0.471D+00 Coeff: 0.129D-05 0.407D-04 0.497D-04-0.601D-03-0.142D-02-0.461D-02 Coeff: -0.432D-02 0.151D-01 0.121D+00 0.403D+00 0.471D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.53D-09 MaxDP=1.33D-06 DE=-3.20D-10 OVMax= 2.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.85D-09 CP: 9.99D-01 1.07D+00 4.28D-01 8.98D-01 7.20D-01 CP: 7.47D-01 6.33D-01 7.35D-01 8.31D-01 8.03D-01 CP: 5.79D-01 E= -2772.00003363449 Delta-E= 0.000000000235 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2772.00003363473 IErMin=12 ErrMin= 5.56D-08 ErrMax= 5.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 4.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-05 0.544D-04 0.349D-04-0.177D-03-0.615D-03-0.282D-02 Coeff-Com: -0.423D-02-0.154D-02 0.329D-01 0.162D+00 0.274D+00 0.541D+00 Coeff: -0.218D-05 0.544D-04 0.349D-04-0.177D-03-0.615D-03-0.282D-02 Coeff: -0.423D-02-0.154D-02 0.329D-01 0.162D+00 0.274D+00 0.541D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=3.05D-07 DE= 2.35D-10 OVMax= 6.16D-07 SCF Done: E(RB3LYP) = -2772.00003363 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0072 KE= 2.752265691101D+03 PE=-1.846106455324D+04 EE= 6.946440401462D+03 Leave Link 502 at Wed Oct 22 23:10:15 2014, MaxMem= 1048576000 cpu: 1654.3 (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 Wed Oct 22 23:10:16 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:10:16 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 Wed Oct 22 23:11:10 2014, MaxMem= 1048576000 cpu: 433.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.67291154D+00 1.29813865D+00-7.36571279D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001689966 0.001958270 -0.000607203 2 6 0.001164970 0.001250476 0.000721982 3 6 0.001037007 -0.000602339 -0.001663254 4 6 0.000442264 0.001109458 0.000239271 5 6 -0.000895542 -0.000311972 -0.000285193 6 1 -0.000282206 -0.000549250 -0.000585046 7 1 -0.000777945 0.000278238 0.000228968 8 1 -0.000314370 0.000326659 0.000194728 9 1 -0.000153890 -0.001149648 -0.000043504 10 8 -0.000990213 -0.000088727 0.001780535 11 8 0.001067090 0.000747449 -0.000419071 12 8 -0.002884279 -0.001043534 0.001381694 13 1 0.000668588 -0.000125518 -0.000072466 14 8 -0.000295768 0.000351769 0.000396460 15 1 0.000127505 -0.000249343 -0.000099541 16 6 0.005743253 -0.005621885 -0.001204858 17 8 -0.001095047 0.000808425 0.000759002 18 8 -0.000633536 0.003014272 -0.000734469 19 6 -0.000562136 0.000821175 -0.000282347 20 1 0.000017121 -0.000134866 -0.000111663 21 1 0.000395658 -0.000180550 -0.000144770 22 1 -0.000034075 -0.000043464 0.000043386 23 6 -0.000838158 -0.001720664 0.002062790 24 6 -0.000740975 0.000535863 0.000413069 25 6 0.000992543 -0.000358574 -0.001030176 26 6 -0.000160259 0.000515585 0.000798569 27 6 0.000289198 -0.000704572 -0.000235184 28 1 0.000490766 0.000564418 -0.001051517 29 1 -0.000184413 -0.000201197 0.000641883 30 1 -0.000115920 0.000015083 -0.000434566 31 1 -0.000344204 -0.000463325 -0.000759119 32 1 0.000171796 0.000234623 0.000275151 33 8 -0.000492060 0.001762773 -0.000869491 34 8 0.000683971 -0.000257964 -0.000129746 35 8 -0.001689107 -0.000232257 -0.000441370 36 1 -0.000223542 -0.000363719 0.000230160 37 8 -0.000025280 -0.000371446 -0.000246341 38 1 -0.000073767 0.000129871 -0.000230666 39 6 0.005504808 0.000504967 -0.000433750 40 8 -0.000720759 -0.000179051 -0.001052865 41 8 -0.001509372 0.000532164 -0.000359685 42 6 -0.000134424 0.000987437 0.000008756 43 1 -0.000096577 0.000128039 0.000072486 44 1 -0.000025373 -0.000105830 0.000017207 45 1 -0.000125821 0.000073123 -0.000116336 46 6 0.000004597 0.000100528 -0.000357415 47 6 -0.000497454 -0.000425685 0.000235756 48 6 0.000491005 -0.000100473 0.000244888 49 6 -0.000175241 -0.000453135 0.000106134 50 6 -0.001075718 0.000425860 0.000463277 51 1 0.000315710 -0.000266913 -0.000120449 52 1 -0.000291348 -0.000405643 0.000416552 53 1 0.000081114 -0.000177769 -0.000327182 54 1 -0.000049246 0.000188155 -0.000549406 55 1 -0.000014244 0.000391207 0.000528966 56 8 0.000445567 -0.000126356 0.000099701 57 8 0.000257470 0.001435012 -0.000163703 58 1 0.000245328 -0.000264718 -0.000037336 59 8 0.000042894 -0.000462123 -0.000008169 60 1 -0.000220145 0.000007286 0.000109233 61 8 0.001391511 0.000358625 0.000202821 62 1 -0.000037318 0.000072756 0.000146324 63 6 0.001189102 -0.000689543 0.000022962 64 8 -0.000876763 0.000087321 0.000000789 65 8 -0.001194248 -0.000272055 0.000818058 66 6 0.000304807 0.000099710 -0.000473492 67 1 -0.000057641 0.000054180 -0.000092221 68 1 -0.000125905 0.000062637 -0.000019650 69 1 -0.000029799 0.000076589 0.000009976 70 19 -0.000811594 -0.001305893 0.002121682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743253 RMS 0.000976097 Leave Link 716 at Wed Oct 22 23:11:10 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. Internal Forces: Max 0.015489045 RMS 0.001372570 Search for a local minimum. Step number 16 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13726D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 16 15 DE= 2.76D-04 DEPred=-6.54D-04 R=-4.23D-01 Trust test=-4.23D-01 RLast= 5.18D-01 DXMaxT set to 4.64D-01 ITU= -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55739. Iteration 1 RMS(Cart)= 0.05015835 RMS(Int)= 0.00056280 Iteration 2 RMS(Cart)= 0.00112729 RMS(Int)= 0.00002351 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002351 ITry= 1 IFail=0 DXMaxC= 2.87D-01 DCOld= 1.00D+10 DXMaxT= 4.64D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52776 -0.00005 -0.00021 0.00000 -0.00021 2.52755 R2 2.59562 -0.00011 0.00121 0.00000 0.00120 2.59682 R3 2.84977 -0.00056 0.00151 0.00000 0.00151 2.85128 R4 2.90565 0.00178 0.00295 0.00000 0.00295 2.90860 R5 2.05467 0.00114 0.00145 0.00000 0.00145 2.05611 R6 2.68977 0.00011 0.00017 0.00000 0.00017 2.68994 R7 2.69446 0.00095 0.00317 0.00000 0.00317 2.69764 R8 2.89878 0.00158 0.00053 0.00000 0.00054 2.89932 R9 2.07133 0.00035 0.00151 0.00000 0.00151 2.07284 R10 2.67778 -0.00143 -0.00071 0.00000 -0.00071 2.67707 R11 2.85533 -0.00074 -0.00039 0.00000 -0.00038 2.85496 R12 2.08561 -0.00046 0.00133 0.00000 0.00133 2.08694 R13 2.68724 0.00012 -0.00145 0.00000 -0.00145 2.68579 R14 2.05343 0.00041 0.00077 0.00000 0.00077 2.05420 R15 2.70959 -0.00018 0.00394 0.00000 0.00394 2.71353 R16 1.83879 0.00027 -0.00109 0.00000 -0.00109 1.83770 R17 1.83374 -0.00026 -0.00051 0.00000 -0.00051 1.83323 R18 2.50329 0.00005 -0.00016 0.00000 -0.00016 2.50313 R19 2.31001 0.00133 0.00002 0.00000 0.00002 2.31004 R20 2.73664 -0.00008 -0.00026 0.00000 -0.00026 2.73639 R21 2.06586 -0.00003 -0.00001 0.00000 -0.00001 2.06584 R22 2.06049 0.00033 0.00064 0.00000 0.00064 2.06113 R23 2.05771 0.00006 0.00009 0.00000 0.00009 2.05780 R24 2.89357 0.00086 0.00215 0.00000 0.00215 2.89572 R25 2.07115 0.00097 0.00216 0.00000 0.00216 2.07331 R26 2.70525 -0.00010 -0.00122 0.00000 -0.00125 2.70401 R27 2.88507 -0.00040 0.00075 0.00000 0.00075 2.88582 R28 2.88762 0.00195 0.00220 0.00000 0.00218 2.88980 R29 2.07504 0.00007 0.00120 0.00000 0.00120 2.07624 R30 2.72025 0.00137 -0.00038 0.00000 -0.00042 2.71983 R31 2.64309 0.00140 0.00001 0.00000 0.00000 2.64309 R32 2.92834 -0.00078 0.00254 0.00000 0.00257 2.93091 R33 2.07192 0.00044 0.00130 0.00000 0.00130 2.07322 R34 2.68042 -0.00090 -0.00141 0.00000 -0.00141 2.67900 R35 2.94609 -0.00100 -0.00490 0.00000 -0.00486 2.94123 R36 2.07344 0.00035 0.00180 0.00000 0.00180 2.07524 R37 2.68186 -0.00019 -0.00218 0.00000 -0.00218 2.67968 R38 2.05768 0.00088 0.00148 0.00000 0.00148 2.05917 R39 2.70584 -0.00061 -0.00022 0.00000 -0.00021 2.70563 R40 1.85033 -0.00007 -0.00039 0.00000 -0.00039 1.84995 R41 1.83350 -0.00015 -0.00057 0.00000 -0.00057 1.83293 R42 2.54236 0.00020 0.00225 0.00000 0.00224 2.54460 R43 2.29177 0.00132 -0.00074 0.00000 -0.00074 2.29103 R44 6.90199 -0.00032 -0.04165 0.00000 -0.04161 6.86039 R45 2.73974 0.00058 -0.00005 0.00000 -0.00004 2.73970 R46 5.52722 0.00129 -0.06126 0.00000 -0.06128 5.46593 R47 2.05896 0.00008 0.00031 0.00000 0.00031 2.05927 R48 2.06150 -0.00003 0.00007 0.00000 0.00007 2.06157 R49 2.06469 0.00009 0.00044 0.00000 0.00044 2.06512 R50 7.27596 0.00065 -0.07907 0.00000 -0.07909 7.19687 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0.00213 2.96700 D167 0.90556 0.00027 0.00257 0.00000 0.00257 0.90814 D168 -0.97374 0.00027 -0.00093 0.00000 -0.00093 -0.97466 D169 -3.06695 -0.00001 -0.00156 0.00000 -0.00156 -3.06851 D170 1.10401 0.00062 -0.00240 0.00000 -0.00240 1.10161 D171 -2.87827 -0.00002 0.00581 0.00000 0.00581 -2.87246 D172 -0.77524 0.00054 0.00809 0.00000 0.00809 -0.76716 D173 1.26815 -0.00004 0.00774 0.00000 0.00774 1.27588 D174 -0.96156 0.00004 -0.00196 0.00000 -0.00196 -0.96352 D175 1.09949 0.00002 -0.00148 0.00000 -0.00148 1.09801 D176 -3.08590 -0.00069 -0.00312 0.00000 -0.00312 -3.08902 D177 1.11204 0.00022 -0.00277 0.00000 -0.00277 1.10927 D178 -3.11010 0.00019 -0.00229 0.00000 -0.00229 -3.11239 D179 -1.01230 -0.00051 -0.00393 0.00000 -0.00393 -1.01623 D180 -3.13693 -0.00001 -0.00222 0.00000 -0.00222 -3.13916 D181 -1.07588 -0.00003 -0.00174 0.00000 -0.00174 -1.07763 D182 1.02191 -0.00074 -0.00338 0.00000 -0.00338 1.01853 D183 -0.72925 0.00012 0.00084 0.00000 0.00084 -0.72841 D184 1.42896 0.00003 -0.00033 0.00000 -0.00033 1.42863 D185 -2.80599 -0.00002 0.00154 0.00000 0.00154 -2.80445 D186 -1.01066 0.00054 0.00269 0.00000 0.00268 -1.00798 D187 1.02552 -0.00018 0.00111 0.00000 0.00111 1.02663 D188 3.12928 -0.00015 0.00154 0.00000 0.00154 3.13082 D189 -3.08336 0.00039 0.00257 0.00000 0.00257 -3.08079 D190 -1.04717 -0.00033 0.00099 0.00000 0.00099 -1.04618 D191 1.05659 -0.00030 0.00143 0.00000 0.00142 1.05801 D192 1.10817 0.00036 0.00482 0.00000 0.00482 1.11299 D193 -3.13883 -0.00036 0.00324 0.00000 0.00324 -3.13558 D194 -1.03507 -0.00033 0.00367 0.00000 0.00367 -1.03139 D195 -0.77308 0.00032 0.00853 0.00000 0.00854 -0.76455 D196 -2.89115 0.00002 0.00680 0.00000 0.00680 -2.88436 D197 1.31825 -0.00012 0.00781 0.00000 0.00781 1.32606 D198 -0.16086 0.00025 0.00921 0.00000 0.00920 -0.15166 D199 3.02653 0.00054 0.00689 0.00000 0.00689 3.03342 D200 -2.62307 -0.00057 0.01314 0.00000 0.01315 -2.60993 D201 -1.69387 -0.00049 -0.01780 0.00000 -0.01780 -1.71167 D202 -2.01986 -0.00052 -0.02042 0.00000 -0.02043 -2.04029 D203 -2.33632 -0.00074 -0.02408 0.00000 -0.02410 -2.36042 D204 0.75042 0.00038 -0.01683 0.00000 -0.01682 0.73360 D205 0.42443 0.00035 -0.01946 0.00000 -0.01945 0.40498 D206 0.10798 0.00013 -0.02311 0.00000 -0.02312 0.08486 D207 -1.08243 -0.00004 -0.00432 0.00000 -0.00432 -1.08675 D208 1.07822 0.00015 -0.00431 0.00000 -0.00431 1.07391 D209 -3.14086 0.00004 -0.00426 0.00000 -0.00426 3.13807 Item Value Threshold Converged? Maximum Force 0.015489 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.286916 0.001800 NO RMS Displacement 0.050400 0.001200 NO Predicted change in Energy=-3.979961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:11:10 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755145 -0.025820 1.646114 2 6 0 -3.319645 -1.486037 -0.146450 3 6 0 -4.474977 -0.837433 -0.929744 4 6 0 -4.667531 0.643773 -0.579192 5 6 0 -4.283859 0.915483 0.856572 6 1 0 -5.391681 -1.353583 -0.619210 7 1 0 -4.011527 1.243235 -1.234871 8 1 0 -4.441408 1.913128 1.258483 9 1 0 -3.286029 -2.560449 -0.314850 10 8 0 -3.491092 -1.316878 1.256480 11 8 0 -2.047566 -0.905535 -0.433978 12 8 0 -4.313055 -1.075461 -2.316828 13 1 0 -3.888331 -0.305609 -2.732323 14 8 0 -6.029222 0.947602 -0.850223 15 1 0 -6.158005 1.906978 -0.786086 16 6 0 -3.257499 0.262877 3.040954 17 8 0 -3.739741 -0.412257 4.073523 18 8 0 -2.363857 1.080245 3.207142 19 6 0 -4.846033 -1.332841 3.913995 20 1 0 -5.674262 -0.849639 3.388988 21 1 0 -4.521196 -2.224667 3.376627 22 1 0 -5.145973 -1.586499 4.929614 23 6 0 -0.380904 -0.236189 -1.921741 24 6 0 0.973371 -1.046271 -0.050766 25 6 0 0.987678 -2.332829 -0.877250 26 6 0 -0.471341 -2.668912 -1.281994 27 6 0 -1.318955 -1.395714 -1.570099 28 1 0 0.214943 -0.507398 -2.802162 29 1 0 1.366833 -3.136216 -0.233479 30 1 0 -0.403517 -3.238576 -2.218400 31 1 0 -2.008555 -1.585447 -2.392183 32 1 0 0.304274 -1.221076 0.802985 33 8 0 0.481635 0.065879 -0.820718 34 8 0 2.171842 -0.641331 0.545847 35 8 0 1.770140 -2.212678 -2.053302 36 1 0 2.683003 -2.468709 -1.809434 37 8 0 -1.142197 -3.400936 -0.269626 38 1 0 -0.797317 -4.307493 -0.269017 39 6 0 -1.215274 0.991403 -2.280783 40 8 0 -0.879648 2.100980 -1.595676 41 8 0 -2.080918 0.960489 -3.129029 42 6 0 -1.537798 3.320842 -2.020710 43 1 0 -1.004121 4.124759 -1.514357 44 1 0 -1.468765 3.431966 -3.103773 45 1 0 -2.589545 3.304653 -1.724381 46 6 0 3.793043 1.133315 0.280127 47 6 0 5.191352 0.088083 1.898371 48 6 0 4.861751 -1.303115 1.340502 49 6 0 4.438523 -1.204469 -0.129368 50 6 0 3.270515 -0.221927 -0.270819 51 1 0 4.680876 1.413023 -0.298018 52 1 0 4.027178 -1.717575 1.910731 53 1 0 5.282388 -0.815827 -0.720083 54 1 0 2.958885 -0.127562 -1.314007 55 1 0 5.281561 0.060383 2.988069 56 8 0 4.143345 1.013979 1.651827 57 8 0 6.408572 0.468775 1.290265 58 1 0 6.783727 1.217003 1.781747 59 8 0 5.943557 -2.207675 1.477826 60 1 0 6.752247 -1.714481 1.249525 61 8 0 4.068847 -2.488641 -0.616315 62 1 0 4.742652 -3.112597 -0.289833 63 6 0 2.730321 2.226085 0.171811 64 8 0 2.662196 2.947967 -0.958148 65 8 0 1.916557 2.437464 1.046012 66 6 0 3.648440 2.873396 -2.003853 67 1 0 4.629738 3.194482 -1.642419 68 1 0 3.709483 1.869081 -2.432456 69 1 0 3.302513 3.568936 -2.768317 70 19 0 -0.557729 1.607064 1.236050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1399996 0.0576063 0.0565406 Leave Link 202 at Wed Oct 22 23:11:10 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.7183044798 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:11:10 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:11:12 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:11:12 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.001224 -0.003197 0.009996 Rot= 0.999999 -0.000998 -0.000332 -0.000343 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.001786 0.003723 -0.012290 Rot= 0.999999 0.001265 0.000400 0.000423 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.43D-01 Max alpha theta= 3.067 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 23:11:14 2014, MaxMem= 1048576000 cpu: 15.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00059795197 DIIS: error= 6.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00059795197 IErMin= 1 ErrMin= 6.64D-05 ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 120.869 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=6.78D-04 OVMax= 5.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.79D-06 CP: 1.00D+00 E= -2772.00060319871 Delta-E= -0.000005246733 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00060319871 IErMin= 2 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D+00 0.575D+00 Coeff: 0.425D+00 0.575D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=3.45D-04 DE=-5.25D-06 OVMax= 3.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.78D-06 CP: 1.00D+00 8.01D-01 E= -2772.00060554648 Delta-E= -0.000002347777 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00060554648 IErMin= 3 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 5.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01 0.373D+00 0.604D+00 Coeff: 0.228D-01 0.373D+00 0.604D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.22D-04 DE=-2.35D-06 OVMax= 2.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.47D-07 CP: 1.00D+00 8.89D-01 6.27D-01 E= -2772.00060678525 Delta-E= -0.000001238765 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00060678525 IErMin= 4 ErrMin= 9.56D-06 ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.211D+00 0.382D+00 0.410D+00 Coeff: -0.257D-02 0.211D+00 0.382D+00 0.410D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=7.09D-05 DE=-1.24D-06 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.20D-07 CP: 1.00D+00 8.93D-01 6.54D-01 5.09D-01 E= -2772.00060690548 Delta-E= -0.000000120235 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00060690548 IErMin= 5 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.691D-01 0.136D+00 0.241D+00 0.559D+00 Coeff: -0.480D-02 0.691D-01 0.136D+00 0.241D+00 0.559D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.45D-05 DE=-1.20D-07 OVMax= 3.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.63D-08 CP: 1.00D+00 8.93D-01 6.57D-01 5.50D-01 6.43D-01 E= -2772.00060691402 Delta-E= -0.000000008535 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00060691402 IErMin= 6 ErrMin= 7.81D-07 ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.223D-01 0.457D-01 0.975D-01 0.290D+00 0.546D+00 Coeff: -0.230D-02 0.223D-01 0.457D-01 0.975D-01 0.290D+00 0.546D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=3.82D-06 DE=-8.53D-09 OVMax= 6.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.47D-08 CP: 1.00D+00 8.94D-01 6.58D-01 5.55D-01 6.78D-01 CP: 7.28D-01 E= -2772.00060691454 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00060691454 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-11 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03 0.198D-02 0.472D-02 0.164D-01 0.696D-01 0.275D+00 Coeff-Com: 0.633D+00 Coeff: -0.479D-03 0.198D-02 0.472D-02 0.164D-01 0.696D-01 0.275D+00 Coeff: 0.633D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.63D-06 DE=-5.22D-10 OVMax= 3.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 8.94D-01 6.58D-01 5.58D-01 6.89D-01 CP: 7.89D-01 7.23D-01 E= -2772.00060691447 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00060691454 IErMin= 8 ErrMin= 8.07D-08 ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 7.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04-0.118D-02-0.201D-02-0.436D-03 0.116D-01 0.110D+00 Coeff-Com: 0.384D+00 0.499D+00 Coeff: -0.462D-04-0.118D-02-0.201D-02-0.436D-03 0.116D-01 0.110D+00 Coeff: 0.384D+00 0.499D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.45D-09 MaxDP=6.69D-07 DE= 6.55D-11 OVMax= 1.43D-06 SCF Done: E(RB3LYP) = -2772.00060691 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0072 KE= 2.752246207247D+03 PE=-1.846573219539D+04 EE= 6.948767076744D+03 Leave Link 502 at Wed Oct 22 23:13:28 2014, MaxMem= 1048576000 cpu: 1069.4 (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 Wed Oct 22 23:13:29 2014, MaxMem= 1048576000 cpu: 3.6 (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 Wed Oct 22 23:13:29 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 Wed Oct 22 23:14:23 2014, MaxMem= 1048576000 cpu: 434.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.55433729D+00 1.18964858D+00-2.00944278D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001251233 0.000898022 -0.000102465 2 6 0.000531179 0.000675379 0.000498925 3 6 0.000943658 -0.000338783 -0.000586612 4 6 0.000422925 0.000489126 -0.000103469 5 6 -0.000274794 0.000047516 -0.000148086 6 1 0.000133721 -0.000344941 -0.000304488 7 1 -0.000305672 0.000128047 0.000060843 8 1 0.000039887 0.000047297 0.000051714 9 1 -0.000138638 -0.000099636 -0.000200368 10 8 -0.000745845 0.000240761 0.001380602 11 8 0.000142339 0.000124546 -0.000887116 12 8 -0.001444134 -0.000299951 0.000371554 13 1 0.001004571 0.000069946 0.000281869 14 8 -0.000306479 -0.000006509 0.000376107 15 1 0.000052687 0.000080648 -0.000166977 16 6 0.003301645 -0.003121820 -0.000516857 17 8 -0.000555537 0.000225436 -0.000004405 18 8 -0.000414092 0.001710060 -0.000666764 19 6 -0.000643094 0.000131102 0.000290371 20 1 0.000035893 -0.000112833 -0.000043247 21 1 0.000134738 0.000030857 0.000074317 22 1 -0.000163970 -0.000022134 -0.000036524 23 6 -0.000615307 -0.000962513 0.001039555 24 6 -0.000728607 0.000358307 0.000475678 25 6 0.000676301 -0.000169646 -0.000641787 26 6 0.000140579 0.000109536 -0.000201944 27 6 0.000463422 -0.000050206 0.000008162 28 1 0.000121368 0.000365816 -0.000354387 29 1 -0.000242469 -0.000143904 0.000228049 30 1 0.000017287 0.000144379 0.000035718 31 1 -0.000100056 -0.000035340 -0.000435223 32 1 0.000062388 0.000082144 -0.000147306 33 8 0.000026920 0.000561457 -0.000430935 34 8 0.000471901 -0.000418296 -0.000339800 35 8 -0.001306941 -0.000030727 -0.000107818 36 1 0.000256741 0.000112597 0.000142524 37 8 0.000185146 -0.000603230 0.000395380 38 1 -0.000066126 -0.000180050 -0.000076112 39 6 0.002649393 0.000786047 -0.000745636 40 8 -0.000315768 -0.000168856 -0.001206201 41 8 -0.001498668 -0.000407748 0.000024333 42 6 -0.000083158 0.000785524 0.000251287 43 1 -0.000098806 0.000094733 0.000000846 44 1 0.000060622 -0.000386527 0.000052927 45 1 -0.000127600 0.000174914 -0.000289751 46 6 0.000564829 0.000407556 -0.000434361 47 6 -0.000465532 -0.000394657 0.000041087 48 6 0.000093709 -0.000103520 0.000232773 49 6 -0.000304383 -0.000169415 -0.000164783 50 6 -0.000395775 -0.000031960 0.000243426 51 1 -0.000145883 -0.000228905 0.000138908 52 1 0.000030034 -0.000286084 -0.000017700 53 1 -0.000231702 -0.000082085 -0.000010383 54 1 0.000044635 0.000029001 -0.000152832 55 1 0.000099332 0.000332417 0.000087595 56 8 0.000368171 -0.000053026 0.000156964 57 8 0.000273313 0.001013467 0.000125137 58 1 0.000407619 0.000059171 0.000007476 59 8 -0.000192983 -0.000617701 0.000086280 60 1 -0.000193210 0.000238869 -0.000011263 61 8 0.000430331 -0.000008574 0.000076733 62 1 0.000090897 -0.000038969 0.000199412 63 6 0.000306719 0.000153073 0.000246589 64 8 -0.000645716 -0.000242274 0.000133244 65 8 -0.000740087 -0.000503670 0.000491095 66 6 0.000298917 0.000189372 -0.000433070 67 1 -0.000069045 0.000043447 -0.000079834 68 1 -0.000086278 0.000044956 -0.000074578 69 1 0.000067017 -0.000011311 -0.000009850 70 19 -0.000053244 -0.000309726 0.001825451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003301645 RMS 0.000574874 Leave Link 716 at Wed Oct 22 23:14:23 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 0.006241231 RMS 0.000531478 Search for a local minimum. Step number 17 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53148D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 17 ITU= 0 -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00403 0.00474 0.00533 0.00552 Eigenvalues --- 0.00620 0.00683 0.00759 0.00950 0.01067 Eigenvalues --- 0.01183 0.01238 0.01336 0.01434 0.01464 Eigenvalues --- 0.01536 0.01542 0.01543 0.01549 0.01581 Eigenvalues --- 0.01598 0.01641 0.01688 0.01716 0.01849 Eigenvalues --- 0.01987 0.02116 0.02138 0.02254 0.02287 Eigenvalues --- 0.02338 0.02671 0.02871 0.03048 0.03171 Eigenvalues --- 0.03365 0.03443 0.03629 0.03767 0.03812 Eigenvalues --- 0.04057 0.04190 0.04265 0.04419 0.04601 Eigenvalues --- 0.04610 0.04741 0.04873 0.04900 0.04959 Eigenvalues --- 0.05058 0.05104 0.05235 0.05350 0.05408 Eigenvalues --- 0.05520 0.05622 0.05697 0.05946 0.06070 Eigenvalues --- 0.06356 0.06581 0.06608 0.06677 0.06854 Eigenvalues --- 0.07017 0.07064 0.07164 0.07293 0.07342 Eigenvalues --- 0.07614 0.07809 0.07938 0.08428 0.08884 Eigenvalues --- 0.09146 0.09223 0.09535 0.10007 0.10078 Eigenvalues --- 0.10287 0.10392 0.10722 0.10809 0.10874 Eigenvalues --- 0.11076 0.11394 0.11873 0.12981 0.13091 Eigenvalues --- 0.14005 0.14713 0.15286 0.15497 0.15885 Eigenvalues --- 0.15962 0.15977 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16031 0.16036 0.16157 0.16241 0.16842 Eigenvalues --- 0.17237 0.17608 0.17970 0.18538 0.18816 Eigenvalues --- 0.19415 0.19732 0.19895 0.20035 0.20708 Eigenvalues --- 0.21193 0.22237 0.22519 0.22710 0.23071 Eigenvalues --- 0.24147 0.24294 0.24466 0.24895 0.25061 Eigenvalues --- 0.25329 0.25539 0.25834 0.26114 0.26476 Eigenvalues --- 0.26735 0.26810 0.27422 0.27594 0.28082 Eigenvalues --- 0.29485 0.30749 0.31095 0.31270 0.31404 Eigenvalues --- 0.31496 0.31527 0.31590 0.31746 0.31754 Eigenvalues --- 0.31794 0.31899 0.31937 0.32015 0.32108 Eigenvalues --- 0.32306 0.32804 0.33866 0.34002 0.34048 Eigenvalues --- 0.34097 0.34137 0.34150 0.34201 0.34277 Eigenvalues --- 0.34400 0.34411 0.34620 0.36197 0.37411 Eigenvalues --- 0.39208 0.39995 0.40937 0.41280 0.41493 Eigenvalues --- 0.42109 0.42616 0.43046 0.43591 0.43735 Eigenvalues --- 0.43846 0.43909 0.44316 0.44648 0.44781 Eigenvalues --- 0.45291 0.45382 0.46086 0.47683 0.53913 Eigenvalues --- 0.54439 0.55293 0.56319 0.57036 0.57595 Eigenvalues --- 0.57741 0.57997 0.58134 0.58231 0.61022 Eigenvalues --- 0.79852 0.97566 0.99823 8.15486 RFO step: Lambda=-8.05525218D-04 EMin= 1.79229689D-03 Quartic linear search produced a step of -0.00401. Iteration 1 RMS(Cart)= 0.03445270 RMS(Int)= 0.00044476 Iteration 2 RMS(Cart)= 0.00068838 RMS(Int)= 0.00008828 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00008828 ITry= 1 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 4.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52755 0.00003 0.00000 0.00042 0.00043 2.52799 R2 2.59682 -0.00045 0.00000 -0.00157 -0.00153 2.59529 R3 2.85128 -0.00048 0.00000 -0.00098 -0.00097 2.85031 R4 2.90860 -0.00016 0.00001 -0.00373 -0.00373 2.90487 R5 2.05611 0.00012 0.00000 -0.00069 -0.00068 2.05543 R6 2.68994 0.00055 0.00000 0.00216 0.00218 2.69211 R7 2.69764 -0.00040 0.00001 -0.00251 -0.00250 2.69514 R8 2.89932 0.00066 0.00000 0.00227 0.00223 2.90155 R9 2.07284 -0.00003 0.00000 -0.00167 -0.00167 2.07117 R10 2.67707 -0.00066 0.00000 -0.00028 -0.00028 2.67679 R11 2.85496 -0.00027 0.00000 0.00035 0.00033 2.85528 R12 2.08694 -0.00015 0.00000 -0.00237 -0.00237 2.08457 R13 2.68579 0.00022 0.00000 0.00204 0.00203 2.68782 R14 2.05420 0.00006 0.00000 -0.00067 -0.00067 2.05354 R15 2.71353 -0.00032 0.00001 -0.00288 -0.00287 2.71066 R16 1.83770 0.00037 0.00000 0.00201 0.00201 1.83971 R17 1.83323 0.00006 0.00000 0.00087 0.00087 1.83410 R18 2.50313 0.00053 0.00000 0.00061 0.00061 2.50374 R19 2.31004 0.00075 0.00000 0.00026 0.00026 2.31030 R20 2.73639 0.00043 0.00000 0.00143 0.00143 2.73782 R21 2.06584 -0.00006 0.00000 -0.00020 -0.00020 2.06564 R22 2.06113 -0.00002 0.00000 -0.00088 -0.00088 2.06025 R23 2.05780 0.00002 0.00000 -0.00011 -0.00011 2.05769 R24 2.89572 -0.00070 0.00001 -0.00139 -0.00139 2.89433 R25 2.07331 0.00026 0.00001 -0.00165 -0.00164 2.07166 R26 2.70401 -0.00027 0.00000 0.00129 0.00130 2.70530 R27 2.88582 0.00012 0.00000 -0.00043 -0.00042 2.88540 R28 2.88980 0.00083 0.00001 -0.00112 -0.00113 2.88867 R29 2.07624 -0.00017 0.00000 -0.00196 -0.00195 2.07429 R30 2.71983 0.00033 0.00000 0.00121 0.00123 2.72107 R31 2.64309 0.00063 0.00000 -0.00015 -0.00017 2.64292 R32 2.93091 -0.00029 0.00001 -0.00416 -0.00415 2.92676 R33 2.07322 0.00015 0.00000 -0.00104 -0.00104 2.07218 R34 2.67900 -0.00060 0.00000 0.00076 0.00075 2.67975 R35 2.94123 0.00015 -0.00002 0.00486 0.00484 2.94608 R36 2.07524 -0.00010 0.00001 -0.00235 -0.00235 2.07289 R37 2.67968 0.00058 -0.00001 0.00379 0.00378 2.68346 R38 2.05917 0.00040 0.00000 -0.00042 -0.00042 2.05875 R39 2.70563 -0.00045 0.00000 -0.00081 -0.00083 2.70480 R40 1.84995 0.00024 0.00000 0.00109 0.00109 1.85104 R41 1.83293 0.00014 0.00000 0.00105 0.00105 1.83398 R42 2.54460 -0.00006 0.00001 -0.00328 -0.00321 2.54138 R43 2.29103 0.00106 0.00000 0.00188 0.00188 2.29291 R44 6.86039 0.00027 -0.00013 0.04300 0.04276 6.90315 R45 2.73970 0.00031 0.00000 0.00111 0.00108 2.74078 R46 5.46593 0.00095 -0.00019 0.07610 0.07598 5.54191 R47 2.05927 0.00002 0.00000 -0.00033 -0.00033 2.05894 R48 2.06157 -0.00009 0.00000 -0.00033 -0.00033 2.06124 R49 2.06512 0.00004 0.00000 -0.00037 -0.00037 2.06475 R50 7.19687 0.00043 -0.00025 0.09827 0.09805 7.29492 R51 2.93563 0.00050 0.00000 0.00418 0.00415 2.93977 R52 2.07073 -0.00025 0.00001 -0.00270 -0.00269 2.06803 R53 2.68482 0.00022 0.00000 0.00040 0.00040 2.68522 R54 2.88779 0.00034 0.00000 0.00276 0.00275 2.89055 R55 2.90015 0.00092 0.00000 0.00344 0.00346 2.90361 R56 2.06694 0.00008 0.00000 -0.00115 -0.00115 2.06579 R57 2.68340 -0.00038 0.00000 -0.00008 -0.00007 2.68333 R58 2.67003 0.00082 0.00000 0.00159 0.00159 2.67162 R59 2.89651 0.00054 0.00001 -0.00063 -0.00062 2.89589 R60 2.06444 0.00007 0.00000 -0.00134 -0.00134 2.06310 R61 2.67741 -0.00004 0.00000 -0.00001 -0.00001 2.67740 R62 2.89667 0.00053 0.00001 -0.00269 -0.00269 2.89398 R63 2.08050 -0.00020 0.00000 -0.00182 -0.00182 2.07868 R64 2.68772 -0.00018 0.00000 0.00169 0.00168 2.68940 R65 2.06513 0.00014 0.00000 -0.00072 -0.00071 2.06442 R66 1.83424 0.00020 0.00000 0.00131 0.00131 1.83555 R67 1.84124 -0.00004 0.00000 0.00054 0.00054 1.84178 R68 1.84180 0.00015 0.00000 0.00089 0.00089 1.84270 R69 2.53714 0.00043 0.00000 0.00011 0.00011 2.53725 R70 2.29204 0.00052 0.00000 -0.00060 -0.00050 2.29154 R71 6.63481 0.00001 -0.00001 0.00184 0.00176 6.63657 R72 2.71998 0.00057 0.00000 0.00183 0.00183 2.72181 R73 4.94508 -0.00051 0.00000 -0.00544 -0.00536 4.93973 R74 2.06722 -0.00008 0.00000 -0.00037 -0.00037 2.06686 R75 2.06670 -0.00002 0.00000 0.00000 0.00000 2.06670 R76 2.05958 -0.00002 0.00000 -0.00030 -0.00030 2.05928 A1 2.17703 0.00070 0.00001 -0.00096 -0.00102 2.17602 A2 2.14293 0.00011 0.00001 -0.00335 -0.00333 2.13959 A3 1.95898 -0.00087 -0.00001 0.00353 0.00353 1.96251 A4 1.93965 -0.00049 0.00000 -0.00409 -0.00411 1.93554 A5 1.94023 0.00044 -0.00001 0.00335 0.00332 1.94355 A6 1.97689 0.00051 0.00002 -0.00561 -0.00562 1.97126 A7 1.84794 0.00029 -0.00001 0.00109 0.00112 1.84906 A8 1.92074 0.00051 0.00000 -0.00381 -0.00386 1.91688 A9 1.83125 -0.00131 -0.00001 0.01027 0.01027 1.84152 A10 1.96574 -0.00015 0.00000 0.00259 0.00247 1.96822 A11 1.85975 -0.00021 0.00000 0.00063 0.00065 1.86040 A12 1.91951 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-0.00072 0.00013 -0.01751 -0.01740 2.52848 D111 -1.62416 -0.00010 0.00014 -0.01747 -0.01735 -1.64151 D112 -1.28474 -0.00028 0.00004 -0.02045 -0.02044 -1.30518 D113 2.83781 0.00008 0.00002 -0.00880 -0.00874 2.82906 D114 0.78654 -0.00005 0.00004 -0.01702 -0.01699 0.76955 D115 2.28065 -0.00044 -0.00004 0.00757 0.00748 2.28813 D116 -1.99501 -0.00067 -0.00005 0.01334 0.01323 -1.98178 D117 0.15549 -0.00028 -0.00005 0.01098 0.01091 0.16640 D118 3.01790 0.00023 0.00009 -0.01536 -0.01521 3.00270 D119 -0.09838 -0.00048 0.00004 -0.02359 -0.02350 -0.12188 D120 2.77434 -0.00001 0.00007 -0.01334 -0.01328 2.76106 D121 1.24091 0.00023 0.00002 0.00482 0.00483 1.24574 D122 1.34728 -0.00016 0.00004 -0.00384 -0.00383 1.34345 D123 -1.21502 -0.00032 0.00007 -0.03965 -0.03949 -1.25451 D124 -2.74846 -0.00008 0.00002 -0.02149 -0.02138 -2.76983 D125 -2.64208 -0.00047 0.00004 -0.03015 -0.03004 -2.67212 D126 -2.94137 -0.00023 -0.00001 0.00047 0.00050 -2.94087 D127 -0.85452 -0.00037 -0.00001 -0.00002 0.00012 -0.85440 D128 1.25530 -0.00049 0.00000 -0.00311 -0.00305 1.25225 D129 -2.61661 0.00008 0.00000 -0.00087 -0.00087 -2.61748 D130 -1.07288 0.00008 -0.00005 0.01411 0.01415 -1.05873 D131 -0.83804 -0.00008 -0.00003 0.00751 0.00744 -0.83061 D132 -0.63552 0.00017 -0.00002 0.00732 0.00725 -0.62827 D133 0.90821 0.00017 -0.00006 0.02230 0.02227 0.93048 D134 1.14305 0.00000 -0.00004 0.01570 0.01556 1.15861 D135 1.72621 0.00013 0.00000 0.00076 0.00073 1.72694 D136 -3.01324 0.00013 -0.00005 0.01574 0.01575 -2.99749 D137 -2.77840 -0.00003 -0.00003 0.00914 0.00904 -2.76937 D138 3.06665 0.00033 0.00000 0.01101 0.01102 3.07767 D139 1.00853 0.00016 0.00001 0.00790 0.00791 1.01644 D140 -1.09677 -0.00003 0.00001 0.00716 0.00716 -1.08962 D141 0.97961 0.00025 0.00000 0.01018 0.01020 0.98980 D142 -1.07851 0.00008 0.00000 0.00708 0.00708 -1.07143 D143 3.09937 -0.00011 0.00000 0.00633 0.00633 3.10570 D144 -1.10509 0.00076 0.00001 0.01109 0.01111 -1.09398 D145 3.11998 0.00059 0.00002 0.00798 0.00799 3.12797 D146 1.01468 0.00040 0.00002 0.00724 0.00724 1.02192 D147 1.08277 0.00022 0.00000 -0.00222 -0.00220 1.08057 D148 -0.98962 0.00030 0.00000 -0.00403 -0.00404 -0.99365 D149 -3.07475 0.00014 0.00000 -0.00478 -0.00483 -3.07958 D150 -1.54463 0.00024 0.00001 -0.00707 -0.00706 -1.55170 D151 1.55159 0.00000 0.00002 -0.01719 -0.01717 1.53442 D152 0.82624 0.00006 0.00001 -0.01483 -0.01483 0.81141 D153 0.54475 0.00031 0.00001 -0.00694 -0.00694 0.53781 D154 -2.64221 0.00006 0.00002 -0.01706 -0.01705 -2.65926 D155 2.91562 0.00013 0.00002 -0.01471 -0.01470 2.90092 D156 2.62140 0.00025 0.00001 -0.00708 -0.00706 2.61434 D157 -0.56555 0.00000 0.00002 -0.01720 -0.01717 -0.58273 D158 -1.29091 0.00007 0.00002 -0.01485 -0.01482 -1.30574 D159 2.92646 -0.00002 0.00000 -0.00131 -0.00131 2.92514 D160 0.85638 -0.00007 0.00000 -0.00021 -0.00021 0.85616 D161 -1.20249 -0.00003 0.00000 0.00111 0.00111 -1.20138 D162 0.89970 -0.00006 0.00000 0.00058 0.00059 0.90029 D163 -1.17038 -0.00011 0.00000 0.00168 0.00169 -1.16869 D164 3.05394 -0.00007 0.00000 0.00300 0.00301 3.05695 D165 -1.24610 0.00010 0.00001 -0.00192 -0.00191 -1.24801 D166 2.96700 0.00005 0.00001 -0.00081 -0.00081 2.96620 D167 0.90814 0.00009 0.00001 0.00050 0.00051 0.90865 D168 -0.97466 0.00002 0.00000 -0.00192 -0.00193 -0.97659 D169 -3.06851 -0.00007 0.00000 -0.00089 -0.00090 -3.06941 D170 1.10161 0.00062 -0.00001 0.00487 0.00486 1.10647 D171 -2.87246 -0.00001 0.00002 -0.00289 -0.00287 -2.87533 D172 -0.76716 0.00042 0.00003 -0.00089 -0.00087 -0.76803 D173 1.27588 -0.00011 0.00002 -0.00530 -0.00527 1.27061 D174 -0.96352 0.00001 -0.00001 0.00540 0.00541 -0.95811 D175 1.09801 -0.00007 0.00000 0.00397 0.00397 1.10198 D176 -3.08902 -0.00037 -0.00001 0.00363 0.00363 -3.08538 D177 1.10927 0.00021 -0.00001 0.00760 0.00760 1.11687 D178 -3.11239 0.00012 -0.00001 0.00617 0.00616 -3.10623 D179 -1.01623 -0.00018 -0.00001 0.00584 0.00583 -1.01040 D180 -3.13916 -0.00005 -0.00001 0.00252 0.00252 -3.13663 D181 -1.07763 -0.00014 -0.00001 0.00109 0.00109 -1.07654 D182 1.01853 -0.00043 -0.00001 0.00076 0.00075 1.01928 D183 -0.72841 0.00007 0.00000 -0.00143 -0.00143 -0.72984 D184 1.42863 0.00008 0.00000 0.00249 0.00249 1.43112 D185 -2.80445 -0.00010 0.00000 -0.00294 -0.00293 -2.80738 D186 -1.00798 -0.00003 0.00001 -0.01219 -0.01217 -1.02015 D187 1.02663 -0.00015 0.00000 -0.00927 -0.00928 1.01735 D188 3.13082 -0.00011 0.00000 -0.00900 -0.00900 3.12182 D189 -3.08079 -0.00002 0.00001 -0.01193 -0.01190 -3.09269 D190 -1.04618 -0.00014 0.00000 -0.00900 -0.00901 -1.05519 D191 1.05801 -0.00010 0.00000 -0.00873 -0.00873 1.04928 D192 1.11299 -0.00014 0.00002 -0.01265 -0.01262 1.10037 D193 -3.13558 -0.00026 0.00001 -0.00973 -0.00973 3.13787 D194 -1.03139 -0.00021 0.00001 -0.00946 -0.00945 -1.04085 D195 -0.76455 0.00020 0.00003 -0.00304 -0.00302 -0.76757 D196 -2.88436 0.00005 0.00002 -0.00481 -0.00478 -2.88914 D197 1.32606 -0.00004 0.00002 -0.00390 -0.00387 1.32218 D198 -0.15166 0.00004 0.00003 -0.01292 -0.01289 -0.16456 D199 3.03342 0.00029 0.00002 -0.00311 -0.00306 3.03036 D200 -2.60993 -0.00028 0.00004 -0.01377 -0.01375 -2.62368 D201 -1.71167 -0.00014 -0.00006 0.01571 0.01566 -1.69602 D202 -2.04029 -0.00014 -0.00006 0.01764 0.01762 -2.02268 D203 -2.36042 -0.00025 -0.00008 0.02226 0.02223 -2.33819 D204 0.73360 0.00019 -0.00005 0.01104 0.01096 0.74456 D205 0.40498 0.00019 -0.00006 0.01297 0.01292 0.41790 D206 0.08486 0.00008 -0.00007 0.01759 0.01753 0.10239 D207 -1.08675 -0.00002 -0.00001 0.00607 0.00605 -1.08070 D208 1.07391 0.00012 -0.00001 0.00752 0.00750 1.08142 D209 3.13807 0.00003 -0.00001 0.00665 0.00664 -3.13847 Item Value Threshold Converged? Maximum Force 0.006241 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.188875 0.001800 NO RMS Displacement 0.034397 0.001200 NO Predicted change in Energy=-4.436006D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:14:24 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749248 -0.030206 1.648470 2 6 0 -3.306652 -1.493746 -0.136810 3 6 0 -4.457574 -0.854952 -0.930710 4 6 0 -4.674532 0.623425 -0.577309 5 6 0 -4.277061 0.906631 0.852650 6 1 0 -5.371761 -1.383030 -0.636342 7 1 0 -4.043780 1.235309 -1.244088 8 1 0 -4.428600 1.907281 1.248400 9 1 0 -3.268879 -2.567765 -0.304510 10 8 0 -3.486516 -1.322818 1.266021 11 8 0 -2.037961 -0.913045 -0.432231 12 8 0 -4.273523 -1.084653 -2.316286 13 1 0 -3.788383 -0.335913 -2.705890 14 8 0 -6.047857 0.898658 -0.824814 15 1 0 -6.191156 1.857539 -0.780055 16 6 0 -3.242472 0.274032 3.036146 17 8 0 -3.731765 -0.372600 4.083941 18 8 0 -2.393732 1.140465 3.189695 19 6 0 -4.842367 -1.294120 3.956030 20 1 0 -5.658572 -0.835279 3.392005 21 1 0 -4.514588 -2.214781 3.472743 22 1 0 -5.162445 -1.491780 4.977866 23 6 0 -0.383599 -0.239206 -1.930276 24 6 0 0.964527 -1.053217 -0.059304 25 6 0 0.988724 -2.329268 -0.900603 26 6 0 -0.470509 -2.674494 -1.288102 27 6 0 -1.319199 -1.398540 -1.574702 28 1 0 0.219721 -0.513676 -2.803484 29 1 0 1.385380 -3.137868 -0.275101 30 1 0 -0.413262 -3.254789 -2.217203 31 1 0 -2.011564 -1.588125 -2.394198 32 1 0 0.291799 -1.239930 0.787718 33 8 0 0.468911 0.063834 -0.820849 34 8 0 2.159062 -0.647957 0.544730 35 8 0 1.754307 -2.179168 -2.084774 36 1 0 2.675042 -2.420935 -1.853971 37 8 0 -1.127088 -3.394757 -0.255338 38 1 0 -0.791701 -4.305462 -0.256523 39 6 0 -1.211178 0.988373 -2.303839 40 8 0 -0.873196 2.101124 -1.628447 41 8 0 -2.079812 0.949109 -3.150104 42 6 0 -1.506940 3.326444 -2.076217 43 1 0 -0.969998 4.128595 -1.570887 44 1 0 -1.416208 3.419225 -3.159231 45 1 0 -2.564323 3.331624 -1.801024 46 6 0 3.784266 1.128052 0.299452 47 6 0 5.195520 0.064967 1.894936 48 6 0 4.858490 -1.321726 1.325379 49 6 0 4.421842 -1.211652 -0.139405 50 6 0 3.259340 -0.222796 -0.266007 51 1 0 4.665721 1.417975 -0.280719 52 1 0 4.028306 -1.741983 1.896417 53 1 0 5.261086 -0.823263 -0.735058 54 1 0 2.946300 -0.115238 -1.307098 55 1 0 5.294118 0.026616 2.982975 56 8 0 4.145570 0.993394 1.667093 57 8 0 6.409690 0.456924 1.285937 58 1 0 6.787747 1.202107 1.781175 59 8 0 5.938393 -2.230901 1.446179 60 1 0 6.743820 -1.733270 1.214763 61 8 0 4.042564 -2.493045 -0.628885 62 1 0 4.720399 -3.118799 -0.312947 63 6 0 2.714612 2.218009 0.212597 64 8 0 2.641600 2.957852 -0.905447 65 8 0 1.896570 2.401707 1.088687 66 6 0 3.631760 2.920674 -1.950784 67 1 0 4.607738 3.245878 -1.579355 68 1 0 3.706179 1.928109 -2.403935 69 1 0 3.279375 3.629642 -2.699573 70 19 0 -0.582715 1.588158 1.244346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1395789 0.0577027 0.0566868 Leave Link 202 at Wed Oct 22 23:14:24 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.3645641378 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:14:24 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= 668 RedAO= T EigKep= 1.05D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:14:25 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:14:25 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.005380 -0.004607 0.001912 Rot= 1.000000 -0.000312 0.000048 0.000016 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= -2771.81921211329 Leave Link 401 at Wed Oct 22 23:14:37 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.99374103310 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99374103310 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-03 BMatP= 3.74D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-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=1.74D-04 MaxDP=1.58D-02 OVMax= 1.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-04 CP: 1.00D+00 E= -2772.00044978390 Delta-E= -0.006708750807 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00044978390 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-05 BMatP= 3.74D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.471D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.470D-01 0.105D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.78D-03 DE=-6.71D-03 OVMax= 5.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.54D-05 CP: 1.00D+00 1.05D+00 E= -2772.00041885423 Delta-E= 0.000030929670 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00044978390 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 8.96D-05 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.457D-01 0.643D+00 0.403D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.164D-01 0.597D+00 0.419D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=2.37D-03 DE= 3.09D-05 OVMax= 4.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.07D+00 4.31D-01 E= -2772.00055596917 Delta-E= -0.000137114932 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00055596917 IErMin= 4 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 8.96D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.187D-01 0.206D+00 0.261D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.731D-01 0.927D+00 Coeff: -0.187D-01 0.205D+00 0.261D+00 0.552D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=5.85D-04 DE=-1.37D-04 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 1.08D+00 5.05D-01 6.60D-01 E= -2772.00056889438 Delta-E= -0.000012925213 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00056889438 IErMin= 5 ErrMin= 4.49D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-02 0.627D-01 0.122D+00 0.339D+00 0.483D+00 Coeff: -0.674D-02 0.627D-01 0.122D+00 0.339D+00 0.483D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.76D-04 DE=-1.29D-05 OVMax= 2.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.08D+00 5.19D-01 7.20D-01 6.82D-01 E= -2772.00057012796 Delta-E= -0.000001233586 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00057012796 IErMin= 6 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-03 0.335D-03 0.249D-01 0.955D-01 0.247D+00 0.633D+00 Coeff: -0.638D-03 0.335D-03 0.249D-01 0.955D-01 0.247D+00 0.633D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=5.40D-05 DE=-1.23D-06 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 1.08D+00 5.22D-01 7.38D-01 7.16D-01 CP: 7.27D-01 E= -2772.00057020173 Delta-E= -0.000000073765 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00057020173 IErMin= 7 ErrMin= 3.85D-06 ErrMax= 3.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.787D-02 0.113D-02 0.196D-01 0.100D+00 0.400D+00 Coeff-Com: 0.486D+00 Coeff: 0.410D-03-0.787D-02 0.113D-02 0.196D-01 0.100D+00 0.400D+00 Coeff: 0.486D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=2.74D-05 DE=-7.38D-08 OVMax= 5.42D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.08D+00 5.23D-01 7.39D-01 7.32D-01 CP: 7.96D-01 6.22D-01 E= -2772.00057022439 Delta-E= -0.000000022665 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00057022439 IErMin= 8 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.466D-02-0.229D-02-0.542D-03 0.276D-01 0.153D+00 Coeff-Com: 0.271D+00 0.555D+00 Coeff: 0.314D-03-0.466D-02-0.229D-02-0.542D-03 0.276D-01 0.153D+00 Coeff: 0.271D+00 0.555D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=7.30D-06 DE=-2.27D-08 OVMax= 1.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.28D-08 CP: 1.00D+00 1.08D+00 5.23D-01 7.40D-01 7.36D-01 CP: 8.06D-01 6.85D-01 7.65D-01 E= -2772.00057022603 Delta-E= -0.000000001635 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00057022603 IErMin= 9 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D-04-0.121D-02-0.133D-02-0.345D-02-0.150D-02 0.170D-01 Coeff-Com: 0.639D-01 0.304D+00 0.623D+00 Coeff: 0.994D-04-0.121D-02-0.133D-02-0.345D-02-0.150D-02 0.170D-01 Coeff: 0.639D-01 0.304D+00 0.623D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=2.44D-06 DE=-1.64D-09 OVMax= 5.04D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.08D+00 5.23D-01 7.40D-01 7.38D-01 CP: 8.12D-01 6.87D-01 8.43D-01 7.98D-01 E= -2772.00057022637 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00057022637 IErMin=10 ErrMin= 7.62D-08 ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-05 0.988D-05-0.298D-03-0.141D-02-0.380D-02-0.981D-02 Coeff-Com: -0.209D-02 0.744D-01 0.294D+00 0.649D+00 Coeff: 0.838D-05 0.988D-05-0.298D-03-0.141D-02-0.380D-02-0.981D-02 Coeff: -0.209D-02 0.744D-01 0.294D+00 0.649D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=5.45D-07 DE=-3.38D-10 OVMax= 1.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.62D-09 CP: 1.00D+00 1.08D+00 5.23D-01 7.40D-01 7.38D-01 CP: 8.13D-01 6.96D-01 8.65D-01 8.54D-01 7.65D-01 E= -2772.00057022605 Delta-E= 0.000000000317 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2772.00057022637 IErMin=11 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-05 0.125D-03-0.356D-04-0.459D-03-0.200D-02-0.717D-02 Coeff-Com: -0.723D-02 0.135D-01 0.107D+00 0.370D+00 0.527D+00 Coeff: -0.480D-05 0.125D-03-0.356D-04-0.459D-03-0.200D-02-0.717D-02 Coeff: -0.723D-02 0.135D-01 0.107D+00 0.370D+00 0.527D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=2.66D-07 DE= 3.17D-10 OVMax= 4.33D-07 SCF Done: E(RB3LYP) = -2772.00057023 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 KE= 2.752250669769D+03 PE=-1.846903207851D+04 EE= 6.950416274372D+03 Leave Link 502 at Wed Oct 22 23:17:46 2014, MaxMem= 1048576000 cpu: 1506.5 (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 Wed Oct 22 23:17:47 2014, MaxMem= 1048576000 cpu: 3.6 (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 Wed Oct 22 23:17:47 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 Wed Oct 22 23:18:42 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.59495193D+00 1.17584222D+00 7.57882288D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001524688 -0.000522608 -0.000272279 2 6 -0.000627852 -0.001147679 -0.000186689 3 6 0.000641824 0.000110990 -0.000249657 4 6 -0.000570295 0.000127667 0.000217530 5 6 -0.000275541 0.000102244 0.000151971 6 1 -0.000219472 -0.000453264 -0.000535430 7 1 0.000253645 0.000528006 -0.000087597 8 1 -0.000030670 0.000239763 -0.000005794 9 1 -0.000281930 -0.000424431 0.000317254 10 8 0.000303445 -0.000556173 -0.000577506 11 8 -0.000117157 0.001782975 0.000600869 12 8 -0.002026040 0.000461321 0.000187089 13 1 -0.000041052 -0.000019904 -0.000255201 14 8 -0.000008122 0.000428880 0.000329307 15 1 0.000094238 -0.000354153 -0.000175055 16 6 -0.005751458 0.004011624 0.000286350 17 8 0.001435011 -0.001092167 0.000560452 18 8 0.002439176 -0.001672443 0.000244234 19 6 0.000228067 0.000437519 -0.000901458 20 1 0.000138203 0.000034660 -0.000185020 21 1 0.000211408 -0.000432900 -0.000234074 22 1 0.000232454 0.000049603 0.000113851 23 6 -0.000246027 -0.000694488 0.002214869 24 6 -0.000002544 0.000798734 0.000242205 25 6 0.000612039 -0.000065349 -0.000548744 26 6 -0.000255547 0.001026880 0.000500472 27 6 0.000771768 -0.001739177 -0.000731566 28 1 0.000254042 0.000087208 -0.000678174 29 1 0.000063411 -0.000041334 0.000409722 30 1 -0.000279441 -0.000135959 -0.000542374 31 1 0.000009036 -0.000519043 0.000000130 32 1 0.000171575 0.000049448 0.000501117 33 8 0.000549487 0.000831945 -0.000871084 34 8 0.000454793 -0.000372586 0.000182110 35 8 -0.000134468 -0.000677195 0.000041622 36 1 -0.000581531 -0.000602321 0.000101533 37 8 0.000772605 -0.000709889 -0.000625196 38 1 -0.000087654 0.000381851 -0.000194920 39 6 0.001172332 -0.000172934 0.000699943 40 8 0.000254230 0.000394760 -0.000997732 41 8 -0.000944267 0.000010278 0.000210378 42 6 -0.000182186 0.000182140 -0.000361829 43 1 0.000015419 -0.000017905 0.000037685 44 1 -0.000047272 0.000154467 -0.000101973 45 1 -0.000143216 -0.000212315 0.000031629 46 6 -0.000240069 -0.000102710 -0.000169904 47 6 -0.000271913 0.000229717 0.000340031 48 6 0.000374946 0.000383456 0.000233473 49 6 0.000377953 -0.000196904 0.000338952 50 6 -0.001210511 0.000716312 0.000568514 51 1 0.000587779 -0.000130790 -0.000408072 52 1 -0.000441223 0.000091937 0.000586106 53 1 0.000393164 0.000029244 -0.000387873 54 1 0.000057371 0.000368278 -0.000511095 55 1 -0.000097279 0.000005621 0.000505900 56 8 0.000042352 -0.000301657 -0.000152686 57 8 -0.000069719 0.000033552 -0.000608306 58 1 -0.000353292 -0.000645073 0.000069525 59 8 0.000466657 0.000388619 -0.000268222 60 1 0.000155463 -0.000416665 0.000122085 61 8 0.000762086 0.000770873 0.000010664 62 1 -0.000183518 0.000087688 -0.000074554 63 6 0.001006341 -0.001572032 -0.000476430 64 8 -0.000935500 0.000448398 0.000052214 65 8 -0.000525917 0.000278019 0.000343238 66 6 0.000146106 -0.000119116 0.000142949 67 1 0.000030697 -0.000056269 0.000029091 68 1 -0.000095957 -0.000070522 0.000093946 69 1 -0.000117962 0.000125110 0.000041818 70 19 0.000392791 0.000058167 0.000715666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005751458 RMS 0.000745183 Leave Link 716 at Wed Oct 22 23:18:42 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. Internal Forces: Max 0.002976706 RMS 0.000573972 Search for a local minimum. Step number 18 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57397D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 15 17 18 DE= 3.67D-05 DEPred=-4.44D-04 R=-8.27D-02 Trust test=-8.27D-02 RLast= 3.18D-01 DXMaxT set to 2.32D-01 ITU= -1 0 -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00208 0.00383 0.00475 0.00535 0.00542 Eigenvalues --- 0.00619 0.00681 0.00757 0.00945 0.01050 Eigenvalues --- 0.01208 0.01254 0.01332 0.01464 0.01471 Eigenvalues --- 0.01539 0.01542 0.01543 0.01557 0.01594 Eigenvalues --- 0.01602 0.01687 0.01698 0.01760 0.01911 Eigenvalues --- 0.01981 0.02136 0.02167 0.02256 0.02323 Eigenvalues --- 0.02414 0.02681 0.02932 0.03111 0.03357 Eigenvalues --- 0.03412 0.03524 0.03721 0.03818 0.03933 Eigenvalues --- 0.04179 0.04269 0.04399 0.04611 0.04617 Eigenvalues --- 0.04709 0.04862 0.04889 0.04940 0.05034 Eigenvalues --- 0.05098 0.05195 0.05343 0.05370 0.05459 Eigenvalues --- 0.05552 0.05667 0.05879 0.05968 0.06098 Eigenvalues --- 0.06399 0.06586 0.06621 0.06639 0.06905 Eigenvalues --- 0.07039 0.07102 0.07193 0.07295 0.07341 Eigenvalues --- 0.07625 0.07789 0.07905 0.08583 0.08919 Eigenvalues --- 0.09174 0.09413 0.09505 0.10046 0.10087 Eigenvalues --- 0.10286 0.10380 0.10692 0.10808 0.10858 Eigenvalues --- 0.11102 0.11364 0.11808 0.12987 0.13227 Eigenvalues --- 0.13976 0.14723 0.15286 0.15454 0.15841 Eigenvalues --- 0.15969 0.15986 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16023 0.16107 0.16142 0.16194 0.17002 Eigenvalues --- 0.17301 0.17578 0.18169 0.18745 0.19262 Eigenvalues --- 0.19583 0.19728 0.19907 0.20333 0.20548 Eigenvalues --- 0.21104 0.22252 0.22294 0.22777 0.23021 Eigenvalues --- 0.24125 0.24350 0.24503 0.24869 0.25062 Eigenvalues --- 0.25361 0.25646 0.26083 0.26094 0.26470 Eigenvalues --- 0.26749 0.26810 0.27273 0.27909 0.28111 Eigenvalues --- 0.29460 0.30963 0.31120 0.31306 0.31390 Eigenvalues --- 0.31485 0.31511 0.31592 0.31732 0.31774 Eigenvalues --- 0.31791 0.31848 0.31926 0.32007 0.32106 Eigenvalues --- 0.32262 0.33034 0.33862 0.34003 0.34048 Eigenvalues --- 0.34100 0.34136 0.34149 0.34200 0.34295 Eigenvalues --- 0.34401 0.34411 0.34713 0.36362 0.37896 Eigenvalues --- 0.39554 0.39980 0.40908 0.41235 0.41616 Eigenvalues --- 0.41860 0.42581 0.43082 0.43717 0.43755 Eigenvalues --- 0.43836 0.43907 0.44306 0.44709 0.45041 Eigenvalues --- 0.45331 0.45673 0.46492 0.47671 0.53891 Eigenvalues --- 0.54440 0.55315 0.56460 0.57090 0.57600 Eigenvalues --- 0.57714 0.58024 0.58134 0.58243 0.60275 Eigenvalues --- 0.79824 0.97534 0.99625 8.04122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-3.13389154D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -3.67D-05 SmlDif= 1.00D-05 RMS Error= 0.1495387201D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.47276 0.52724 Iteration 1 RMS(Cart)= 0.04792589 RMS(Int)= 0.00035139 Iteration 2 RMS(Cart)= 0.00123126 RMS(Int)= 0.00002994 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002994 ITry= 1 IFail=0 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 2.32D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52799 -0.00015 -0.00023 0.00022 -0.00002 2.52796 R2 2.59529 0.00053 0.00081 -0.00070 0.00009 2.59538 R3 2.85031 -0.00017 0.00051 -0.00103 -0.00052 2.84979 R4 2.90487 0.00236 0.00197 0.00233 0.00430 2.90917 R5 2.05543 0.00036 0.00036 0.00112 0.00148 2.05692 R6 2.69211 -0.00078 -0.00115 0.00214 0.00099 2.69310 R7 2.69514 0.00187 0.00132 0.00153 0.00285 2.69799 R8 2.90155 0.00127 -0.00118 0.00553 0.00437 2.90593 R9 2.07117 0.00026 0.00088 -0.00024 0.00064 2.07182 R10 2.67679 -0.00028 0.00015 -0.00139 -0.00124 2.67555 R11 2.85528 0.00000 -0.00017 -0.00018 -0.00035 2.85493 R12 2.08457 0.00049 0.00125 -0.00053 0.00072 2.08529 R13 2.68782 -0.00010 -0.00107 0.00121 0.00014 2.68796 R14 2.05354 0.00022 0.00035 0.00025 0.00060 2.05414 R15 2.71066 0.00130 0.00151 0.00041 0.00193 2.71259 R16 1.83971 0.00007 -0.00106 0.00141 0.00035 1.84006 R17 1.83410 -0.00037 -0.00046 0.00012 -0.00033 1.83376 R18 2.50374 -0.00084 -0.00032 0.00097 0.00065 2.50439 R19 2.31030 0.00054 -0.00014 0.00107 0.00093 2.31123 R20 2.73782 -0.00058 -0.00075 0.00079 0.00004 2.73786 R21 2.06564 0.00000 0.00010 -0.00014 -0.00003 2.06561 R22 2.06025 0.00053 0.00046 0.00026 0.00072 2.06097 R23 2.05769 0.00003 0.00006 0.00011 0.00017 2.05786 R24 2.89433 0.00012 0.00073 0.00001 0.00076 2.89508 R25 2.07166 0.00066 0.00087 0.00078 0.00165 2.07331 R26 2.70530 0.00010 -0.00068 0.00038 -0.00031 2.70499 R27 2.88540 -0.00008 0.00022 0.00034 0.00056 2.88596 R28 2.88867 0.00166 0.00060 0.00378 0.00437 2.89304 R29 2.07429 0.00027 0.00103 -0.00047 0.00056 2.07485 R30 2.72107 0.00042 -0.00065 0.00183 0.00118 2.72224 R31 2.64292 0.00097 0.00009 0.00116 0.00124 2.64416 R32 2.92676 0.00095 0.00219 -0.00044 0.00173 2.92849 R33 2.07218 0.00029 0.00055 0.00038 0.00092 2.07310 R34 2.67975 -0.00064 -0.00040 -0.00086 -0.00126 2.67849 R35 2.94608 -0.00003 -0.00255 0.00316 0.00060 2.94668 R36 2.07289 0.00052 0.00124 -0.00025 0.00099 2.07388 R37 2.68346 -0.00075 -0.00199 0.00180 -0.00020 2.68327 R38 2.05875 0.00008 0.00022 0.00109 0.00132 2.06006 R39 2.70480 0.00037 0.00044 -0.00023 0.00021 2.70500 R40 1.85104 -0.00038 -0.00058 0.00045 -0.00013 1.85091 R41 1.83398 -0.00039 -0.00055 0.00026 -0.00029 1.83368 R42 2.54138 -0.00001 0.00169 -0.00133 0.00035 2.54174 R43 2.29291 0.00053 -0.00099 0.00189 0.00089 2.29380 R44 6.90315 -0.00015 -0.02254 0.02092 -0.00160 6.90155 R45 2.74078 0.00000 -0.00057 0.00142 0.00086 2.74164 R46 5.54191 0.00054 -0.04006 0.05551 0.01545 5.55736 R47 2.05894 0.00001 0.00017 -0.00006 0.00011 2.05906 R48 2.06124 0.00011 0.00017 -0.00005 0.00012 2.06136 R49 2.06475 0.00015 0.00019 0.00007 0.00026 2.06501 R50 7.29492 0.00050 -0.05170 0.07152 0.01980 7.31472 R51 2.93977 -0.00068 -0.00219 0.00167 -0.00052 2.93926 R52 2.06803 0.00066 0.00142 -0.00051 0.00091 2.06894 R53 2.68522 0.00012 -0.00021 0.00084 0.00064 2.68585 R54 2.89055 -0.00042 -0.00145 0.00086 -0.00059 2.88996 R55 2.90361 -0.00086 -0.00182 0.00242 0.00059 2.90420 R56 2.06579 0.00049 0.00060 0.00064 0.00125 2.06704 R57 2.68333 -0.00047 0.00004 -0.00060 -0.00057 2.68277 R58 2.67162 -0.00030 -0.00084 0.00163 0.00079 2.67241 R59 2.89589 0.00061 0.00033 0.00181 0.00213 2.89803 R60 2.06310 0.00060 0.00071 0.00068 0.00139 2.06448 R61 2.67740 0.00048 0.00000 0.00048 0.00048 2.67789 R62 2.89398 0.00094 0.00142 0.00021 0.00163 2.89561 R63 2.07868 0.00052 0.00096 -0.00015 0.00080 2.07948 R64 2.68940 -0.00090 -0.00089 -0.00013 -0.00101 2.68839 R65 2.06442 0.00051 0.00038 0.00096 0.00134 2.06576 R66 1.83555 -0.00060 -0.00069 0.00024 -0.00045 1.83510 R67 1.84178 -0.00011 -0.00029 0.00010 -0.00019 1.84159 R68 1.84270 -0.00021 -0.00047 0.00033 -0.00014 1.84255 R69 2.53725 -0.00006 -0.00006 0.00114 0.00109 2.53833 R70 2.29154 0.00036 0.00027 0.00046 0.00068 2.29222 R71 6.63657 -0.00019 -0.00093 -0.01294 -0.01384 6.62273 R72 2.72181 -0.00025 -0.00097 0.00146 0.00050 2.72231 R73 4.93973 -0.00040 0.00282 -0.00825 -0.00545 4.93428 R74 2.06686 0.00002 0.00019 -0.00026 -0.00006 2.06679 R75 2.06670 0.00002 0.00000 0.00005 0.00005 2.06675 R76 2.05928 0.00009 0.00016 0.00003 0.00019 2.05947 A1 2.17602 0.00019 0.00054 0.00049 0.00104 2.17706 A2 2.13959 0.00068 0.00176 0.00021 0.00196 2.14155 A3 1.96251 -0.00082 -0.00186 -0.00059 -0.00245 1.96005 A4 1.93554 0.00020 0.00217 -0.00155 0.00060 1.93614 A5 1.94355 -0.00063 -0.00175 -0.00253 -0.00427 1.93928 A6 1.97126 0.00202 0.00297 0.00281 0.00579 1.97705 A7 1.84906 0.00001 -0.00059 -0.00330 -0.00392 1.84514 A8 1.91688 -0.00019 0.00204 -0.00050 0.00155 1.91843 A9 1.84152 -0.00163 -0.00542 0.00496 -0.00045 1.84107 A10 1.96822 -0.00049 -0.00130 0.00411 0.00284 1.97106 A11 1.86040 -0.00026 -0.00034 -0.00228 -0.00263 1.85777 A12 1.91826 0.00181 0.00066 0.00661 0.00723 1.92550 A13 1.85900 0.00045 0.00026 -0.00188 -0.00162 1.85738 A14 1.98191 -0.00079 0.00037 0.00091 0.00120 1.98312 A15 1.86812 -0.00078 0.00038 -0.00887 -0.00846 1.85966 A16 1.94027 0.00045 -0.00126 0.00158 0.00038 1.94065 A17 1.89037 0.00000 -0.00018 0.00256 0.00238 1.89275 A18 1.85740 0.00001 0.00020 0.00004 0.00020 1.85760 A19 1.89407 -0.00004 -0.00106 0.00143 0.00034 1.89441 A20 1.96320 -0.00045 0.00210 -0.00452 -0.00243 1.96077 A21 1.91726 0.00004 0.00016 -0.00089 -0.00072 1.91654 A22 2.13594 -0.00032 -0.00045 -0.00068 -0.00109 2.13484 A23 2.07514 0.00024 0.00102 -0.00035 0.00066 2.07580 A24 2.07210 0.00007 -0.00057 0.00102 0.00043 2.07253 A25 1.99468 0.00057 0.00170 -0.00074 0.00098 1.99566 A26 2.06339 0.00239 -0.00012 0.00491 0.00478 2.06817 A27 1.90868 0.00043 0.00210 -0.00225 -0.00015 1.90853 A28 1.90256 -0.00002 0.00016 -0.00020 -0.00004 1.90252 A29 2.10024 -0.00163 -0.00123 -0.00271 -0.00364 2.09660 A30 2.08490 0.00140 0.00180 -0.00080 0.00130 2.08620 A31 2.09779 0.00029 -0.00120 0.00340 0.00251 2.10030 A32 2.12199 -0.00298 -0.00457 0.00079 -0.00378 2.11821 A33 1.92939 -0.00010 -0.00013 0.00051 0.00038 1.92976 A34 1.92388 -0.00006 0.00043 -0.00159 -0.00116 1.92272 A35 1.83169 -0.00029 -0.00118 0.00142 0.00024 1.83193 A36 1.92862 0.00003 0.00012 -0.00032 -0.00021 1.92841 A37 1.91870 0.00032 0.00071 0.00008 0.00079 1.91949 A38 1.92951 0.00008 0.00000 -0.00002 -0.00002 1.92950 A39 1.90878 0.00006 -0.00113 0.00213 0.00100 1.90978 A40 1.92206 0.00134 0.00455 0.00138 0.00595 1.92801 A41 1.91163 -0.00127 -0.00363 0.00191 -0.00175 1.90988 A42 1.92042 -0.00048 -0.00015 -0.00089 -0.00107 1.91936 A43 1.88042 0.00046 0.00115 -0.00451 -0.00336 1.87706 A44 1.92003 -0.00015 -0.00091 -0.00011 -0.00101 1.91902 A45 1.86753 -0.00026 -0.00032 -0.00210 -0.00242 1.86511 A46 1.94117 -0.00053 0.00125 0.00314 0.00438 1.94555 A47 2.05564 0.00158 0.00002 0.00176 0.00176 2.05740 A48 1.90617 0.00028 0.00081 -0.00129 -0.00048 1.90569 A49 1.81262 -0.00051 -0.00165 -0.00251 -0.00416 1.80846 A50 1.87298 -0.00058 -0.00021 0.00034 0.00012 1.87310 A51 1.88479 0.00050 0.00316 0.00203 0.00516 1.88995 A52 1.88320 -0.00023 -0.00286 0.00039 -0.00246 1.88074 A53 1.96035 0.00082 0.00139 0.00351 0.00491 1.96526 A54 1.89565 0.00023 0.00022 -0.00342 -0.00320 1.89245 A55 1.90004 -0.00115 -0.00125 -0.00160 -0.00286 1.89718 A56 1.93810 -0.00016 -0.00057 -0.00103 -0.00161 1.93650 A57 1.95678 0.00023 0.00392 0.00156 0.00546 1.96224 A58 1.85528 -0.00010 -0.00211 0.00067 -0.00144 1.85385 A59 1.94629 -0.00008 0.00219 -0.00273 -0.00055 1.94574 A60 1.88144 -0.00015 -0.00306 -0.00125 -0.00431 1.87714 A61 1.87248 0.00030 -0.00018 0.00443 0.00427 1.87675 A62 1.95176 -0.00021 -0.00092 -0.00278 -0.00370 1.94806 A63 1.80781 -0.00059 -0.00050 -0.00017 -0.00067 1.80714 A64 1.98599 0.00114 0.00331 0.00029 0.00360 1.98959 A65 1.91725 -0.00042 -0.00243 0.00284 0.00041 1.91767 A66 1.90673 -0.00068 -0.00087 0.00012 -0.00074 1.90599 A67 1.92336 0.00049 0.00041 -0.00088 -0.00047 1.92289 A68 1.91965 0.00004 0.00002 -0.00212 -0.00210 1.91755 A69 2.03825 -0.00028 0.00227 -0.00012 0.00214 2.04039 A70 2.09209 0.00081 0.00062 0.00369 0.00428 2.09638 A71 1.85937 -0.00068 0.00070 -0.00341 -0.00271 1.85666 A72 1.89156 -0.00033 -0.00031 -0.00070 -0.00102 1.89054 A73 1.98902 0.00043 0.00026 0.00383 0.00413 1.99315 A74 2.13251 -0.00005 0.00092 -0.00406 -0.00317 2.12934 A75 1.37058 0.00028 0.00456 -0.00832 -0.00376 1.36682 A76 2.16152 -0.00038 -0.00127 0.00051 -0.00083 2.16069 A77 2.50803 -0.00059 0.00494 -0.01381 -0.00884 2.49920 A78 2.01992 -0.00003 -0.00184 0.00249 0.00060 2.02052 A79 1.83741 -0.00014 -0.00070 0.00039 -0.00031 1.83710 A80 1.91990 0.00016 0.00336 -0.00405 -0.00071 1.91919 A81 1.92742 -0.00001 -0.00234 0.00304 0.00071 1.92813 A82 1.93573 -0.00011 -0.00097 0.00185 0.00085 1.93658 A83 1.93544 0.00004 -0.00020 0.00061 0.00043 1.93587 A84 1.38430 0.00008 -0.00322 0.00486 0.00163 1.38593 A85 1.90728 0.00006 0.00081 -0.00176 -0.00093 1.90635 A86 2.63101 0.00023 0.00662 -0.00807 -0.00142 2.62959 A87 1.58798 -0.00028 -0.00425 0.00458 0.00030 1.58828 A88 1.88507 -0.00036 -0.00057 0.00029 -0.00029 1.88479 A89 1.93195 0.00046 -0.00072 0.00127 0.00055 1.93250 A90 1.94137 0.00000 0.00149 -0.00249 -0.00099 1.94039 A91 1.90769 0.00009 0.00028 0.00075 0.00104 1.90873 A92 1.92237 0.00034 -0.00047 0.00381 0.00333 1.92570 A93 1.87548 -0.00051 -0.00001 -0.00354 -0.00356 1.87192 A94 1.93592 0.00018 -0.00009 0.00144 0.00135 1.93727 A95 1.94810 0.00028 0.00059 -0.00196 -0.00137 1.94673 A96 1.85346 -0.00086 -0.00335 0.00395 0.00060 1.85406 A97 1.82279 0.00001 0.00056 -0.00077 -0.00021 1.82258 A98 1.94015 0.00036 0.00201 -0.00147 0.00053 1.94068 A99 1.96561 0.00007 0.00044 -0.00133 -0.00089 1.96473 A100 1.93049 -0.00020 -0.00137 0.00008 -0.00129 1.92920 A101 1.89686 -0.00003 -0.00115 0.00095 -0.00021 1.89665 A102 1.96096 -0.00003 -0.00046 0.00158 0.00112 1.96208 A103 1.88698 0.00017 0.00172 -0.00051 0.00120 1.88818 A104 1.92279 0.00006 0.00005 -0.00027 -0.00021 1.92258 A105 1.86291 0.00005 0.00139 -0.00195 -0.00056 1.86236 A106 1.91952 0.00012 -0.00087 0.00190 0.00103 1.92055 A107 1.90241 -0.00001 0.00002 -0.00025 -0.00023 1.90218 A108 1.91773 0.00012 0.00110 0.00025 0.00135 1.91908 A109 1.88221 0.00013 0.00103 -0.00186 -0.00083 1.88138 A110 1.92906 -0.00015 -0.00087 0.00207 0.00119 1.93025 A111 1.91240 -0.00020 -0.00042 -0.00218 -0.00260 1.90980 A112 1.88750 0.00028 -0.00004 -0.00018 -0.00021 1.88729 A113 1.92293 0.00055 -0.00033 0.00291 0.00257 1.92550 A114 1.92706 -0.00019 0.00123 0.00084 0.00208 1.92913 A115 1.84887 -0.00087 -0.00238 -0.00174 -0.00411 1.84476 A116 1.93649 -0.00016 0.00087 -0.00264 -0.00177 1.93471 A117 1.93893 0.00037 0.00048 0.00071 0.00117 1.94011 A118 1.98713 0.00004 -0.00002 0.00248 0.00246 1.98959 A119 1.90428 -0.00061 -0.00256 0.00254 -0.00002 1.90426 A120 1.85666 0.00082 0.00322 -0.00223 0.00099 1.85766 A121 1.85574 0.00011 0.00140 -0.00189 -0.00049 1.85525 A122 2.06913 0.00053 0.00088 0.00114 0.00202 2.07114 A123 2.13965 0.00004 0.00091 -0.00280 -0.00188 2.13777 A124 2.10841 0.00047 -0.00513 0.00744 0.00235 2.11076 A125 2.07311 -0.00056 -0.00156 0.00151 -0.00004 2.07307 A126 1.86754 -0.00082 0.00551 -0.01097 -0.00548 1.86206 A127 2.15645 -0.00049 -0.00248 0.00414 0.00166 2.15811 A128 1.93831 0.00006 0.00006 0.00046 0.00052 1.93884 A129 1.95080 -0.00021 -0.00022 -0.00036 -0.00058 1.95022 A130 1.83341 -0.00017 -0.00031 0.00008 -0.00023 1.83318 A131 1.92820 0.00006 -0.00050 0.00085 0.00035 1.92855 A132 1.90547 0.00009 0.00039 -0.00050 -0.00011 1.90536 A133 1.90472 0.00016 0.00063 -0.00061 0.00001 1.90473 A134 0.63889 -0.00003 0.00357 -0.00437 -0.00083 0.63806 A135 1.47627 0.00000 0.00014 -0.00118 -0.00104 1.47523 A136 1.72788 0.00010 -0.00091 0.00220 0.00134 1.72921 A137 1.34266 -0.00006 0.00191 -0.00461 -0.00270 1.33996 A138 1.55197 0.00006 -0.00065 0.00003 -0.00057 1.55140 A139 1.46190 0.00006 0.00590 -0.00763 -0.00178 1.46012 A140 1.60652 0.00020 0.00143 -0.00112 0.00032 1.60683 D1 0.02284 0.00012 -0.00623 0.00411 -0.00211 0.02073 D2 -3.12180 -0.00016 -0.00284 -0.00124 -0.00406 -3.12587 D3 3.04818 0.00065 -0.00119 0.00534 0.00416 3.05234 D4 -0.09647 0.00038 0.00221 0.00000 0.00221 -0.09426 D5 0.41500 0.00061 -0.00369 0.01334 0.00965 0.42465 D6 -2.62066 0.00004 -0.00847 0.01217 0.00371 -2.61694 D7 2.14422 0.00162 0.00728 0.02413 0.03139 2.17561 D8 -0.97358 -0.00186 -0.03558 0.02953 -0.00601 -0.97960 D9 -1.10077 0.00214 0.01187 0.02529 0.03713 -1.06364 D10 2.06461 -0.00134 -0.03098 0.03069 -0.00027 2.06435 D11 3.00238 -0.00051 0.00567 -0.01740 -0.01173 2.99065 D12 0.96847 -0.00063 0.00626 -0.01594 -0.00967 0.95880 D13 -1.05019 -0.00048 0.00567 -0.00759 -0.00190 -1.05209 D14 0.94793 -0.00026 0.00613 -0.01067 -0.00453 0.94340 D15 -1.08597 -0.00038 0.00673 -0.00921 -0.00248 -1.08845 D16 -3.10463 -0.00023 0.00613 -0.00087 0.00529 -3.09934 D17 -1.12051 0.00089 0.01227 -0.01716 -0.00489 -1.12540 D18 3.12877 0.00078 0.01287 -0.01570 -0.00283 3.12594 D19 1.11011 0.00092 0.01228 -0.00735 0.00494 1.11505 D20 -0.88086 -0.00040 0.00420 -0.00853 -0.00433 -0.88518 D21 -2.98688 -0.00030 0.00293 -0.00317 -0.00025 -2.98714 D22 1.26387 0.00066 0.00334 -0.00337 -0.00004 1.26384 D23 -1.47218 -0.00225 -0.00984 -0.03361 -0.04344 -1.51562 D24 0.69836 -0.00066 -0.00325 -0.03397 -0.03722 0.66114 D25 2.68407 -0.00158 -0.00579 -0.03547 -0.04128 2.64280 D26 -0.51664 0.00024 -0.01512 0.02298 0.00786 -0.50878 D27 1.56278 0.00047 -0.01728 0.02728 0.01001 1.57278 D28 -2.65985 0.00052 -0.01708 0.02757 0.01049 -2.64936 D29 1.51809 -0.00006 -0.01608 0.02128 0.00520 1.52329 D30 -2.68568 0.00016 -0.01824 0.02557 0.00735 -2.67833 D31 -0.62511 0.00022 -0.01804 0.02586 0.00783 -0.61728 D32 -2.71339 -0.00116 -0.01524 0.00969 -0.00554 -2.71893 D33 -0.63397 -0.00094 -0.01739 0.01399 -0.00340 -0.63736 D34 1.42660 -0.00089 -0.01719 0.01428 -0.00291 1.42368 D35 -1.61625 -0.00005 -0.04090 0.05449 0.01355 -1.60270 D36 0.60676 0.00016 -0.04182 0.06619 0.02439 0.63115 D37 2.65317 -0.00024 -0.04104 0.05865 0.01762 2.67079 D38 0.05084 -0.00014 0.01576 -0.02247 -0.00669 0.04415 D39 -3.08770 0.00013 0.01238 -0.01713 -0.00474 -3.09244 D40 -2.02636 -0.00039 0.01739 -0.02745 -0.01006 -2.03642 D41 1.11828 -0.00012 0.01401 -0.02211 -0.00811 1.11017 D42 2.13186 -0.00013 0.01656 -0.02438 -0.00781 2.12405 D43 -1.00669 0.00015 0.01317 -0.01904 -0.00586 -1.01255 D44 -2.95199 0.00018 -0.01243 0.01867 0.00627 -2.94572 D45 1.20248 -0.00011 -0.01227 0.01943 0.00713 1.20961 D46 -0.90926 0.00021 -0.01245 0.02127 0.00882 -0.90044 D47 2.74091 -0.00080 -0.00006 -0.00853 -0.00860 2.73231 D48 -1.47412 -0.00141 0.00028 -0.00835 -0.00807 -1.48219 D49 0.68661 -0.00085 0.00084 -0.00873 -0.00788 0.67873 D50 -0.10009 -0.00096 -0.00839 -0.00145 -0.00990 -0.10998 D51 3.01754 0.00256 0.03468 -0.00695 0.02779 3.04533 D52 -0.85915 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-0.00386 -1.98239 D71 1.14636 0.00033 -0.00901 0.01943 0.01041 1.15678 D72 -2.56144 -0.00024 0.00221 -0.00852 -0.00628 -2.56772 D73 0.11501 -0.00034 -0.00470 -0.00302 -0.00775 0.10726 D74 -3.04329 -0.00005 -0.00903 0.01556 0.00652 -3.03677 D75 -0.46791 -0.00063 0.00220 -0.01239 -0.01017 -0.47808 D76 0.97208 0.00049 0.01070 0.00709 0.01779 0.98987 D77 -1.07393 0.00008 0.01030 0.00984 0.02014 -1.05379 D78 3.06740 -0.00010 0.01211 0.00859 0.02070 3.08810 D79 -1.10842 0.00061 0.00921 0.00817 0.01738 -1.09104 D80 3.12875 0.00020 0.00881 0.01091 0.01973 -3.13470 D81 0.98689 0.00002 0.01062 0.00967 0.02029 1.00719 D82 3.00306 0.00060 0.00835 0.00339 0.01174 3.01480 D83 0.95705 0.00018 0.00796 0.00613 0.01409 0.97114 D84 -1.18481 0.00001 0.00976 0.00489 0.01465 -1.17015 D85 0.42864 -0.00054 0.00186 -0.00514 -0.00329 0.42535 D86 -1.62863 -0.00007 0.00100 -0.00364 -0.00264 -1.63128 D87 2.70012 0.00067 0.00264 -0.00028 0.00235 2.70247 D88 1.15763 0.00048 0.00467 0.01748 0.02214 1.17977 D89 -3.06510 0.00066 0.00307 0.01399 0.01706 -3.04805 D90 -1.04763 0.00050 0.00313 0.01152 0.01464 -1.03299 D91 0.63966 0.00000 -0.01068 -0.00673 -0.01741 0.62225 D92 2.69138 -0.00012 -0.01355 -0.00699 -0.02054 2.67084 D93 -1.46044 -0.00049 -0.01476 -0.01158 -0.02633 -1.48677 D94 2.67761 0.00013 -0.01224 -0.00700 -0.01925 2.65836 D95 -1.55386 0.00001 -0.01512 -0.00725 -0.02238 -1.57624 D96 0.57751 -0.00036 -0.01632 -0.01185 -0.02817 0.54934 D97 -1.49319 -0.00061 -0.01354 -0.01126 -0.02480 -1.51799 D98 0.55853 -0.00073 -0.01642 -0.01152 -0.02793 0.53060 D99 2.68990 -0.00110 -0.01762 -0.01612 -0.03373 2.65617 D100 1.55180 0.00032 0.00100 0.00437 0.00538 1.55718 D101 -2.64494 0.00069 0.00499 0.00803 0.01300 -2.63194 D102 -0.55877 0.00015 0.00412 0.00216 0.00628 -0.55249 D103 -1.62454 -0.00004 0.00327 0.00227 0.00553 -1.61901 D104 0.38601 -0.00055 0.00405 0.00230 0.00635 0.39236 D105 2.49921 -0.00036 0.00402 -0.00004 0.00398 2.50320 D106 2.62260 0.00004 0.00553 0.00135 0.00688 2.62948 D107 -1.65003 -0.00046 0.00631 0.00138 0.00769 -1.64234 D108 0.46317 -0.00027 0.00628 -0.00096 0.00533 0.46850 D109 0.51792 0.00020 0.00840 0.00287 0.01127 0.52920 D110 2.52848 -0.00030 0.00917 0.00290 0.01209 2.54057 D111 -1.64151 -0.00011 0.00915 0.00057 0.00972 -1.63178 D112 -1.30518 0.00020 0.01077 -0.01114 -0.00038 -1.30556 D113 2.82906 -0.00024 0.00461 -0.01435 -0.00974 2.81933 D114 0.76955 -0.00012 0.00896 -0.01400 -0.00504 0.76451 D115 2.28813 -0.00031 -0.00395 -0.00250 -0.00645 2.28167 D116 -1.98178 -0.00090 -0.00697 -0.00312 -0.01009 -1.99187 D117 0.16640 -0.00018 -0.00575 0.00034 -0.00541 0.16098 D118 3.00270 0.00024 0.00802 0.00170 0.00969 3.01239 D119 -0.12188 -0.00006 0.01239 -0.01718 -0.00485 -0.12673 D120 2.76106 0.00023 0.00700 -0.00055 0.00645 2.76751 D121 1.24574 0.00013 -0.00255 0.01058 0.00802 1.25376 D122 1.34345 0.00005 0.00202 0.00604 0.00807 1.35151 D123 -1.25451 0.00007 0.02082 -0.03369 -0.01288 -1.26739 D124 -2.76983 -0.00003 0.01127 -0.02257 -0.01131 -2.78114 D125 -2.67212 -0.00011 0.01584 -0.02710 -0.01126 -2.68338 D126 -2.94087 -0.00027 -0.00026 -0.00854 -0.00884 -2.94971 D127 -0.85440 -0.00039 -0.00006 -0.00823 -0.00838 -0.86277 D128 1.25225 -0.00022 0.00161 -0.01110 -0.00954 1.24270 D129 -2.61748 0.00008 0.00046 -0.00404 -0.00358 -2.62106 D130 -1.05873 0.00000 -0.00746 0.00465 -0.00285 -1.06158 D131 -0.83061 0.00000 -0.00392 0.00237 -0.00153 -0.83213 D132 -0.62827 0.00013 -0.00382 0.00424 0.00045 -0.62782 D133 0.93048 0.00005 -0.01174 0.01293 0.00117 0.93166 D134 1.15861 0.00005 -0.00820 0.01065 0.00250 1.16111 D135 1.72694 -0.00001 -0.00038 -0.00351 -0.00387 1.72307 D136 -2.99749 -0.00009 -0.00830 0.00518 -0.00315 -3.00064 D137 -2.76937 -0.00009 -0.00476 0.00290 -0.00182 -2.77119 D138 3.07767 0.00023 -0.00581 0.00681 0.00099 3.07866 D139 1.01644 -0.00009 -0.00417 0.00442 0.00025 1.01669 D140 -1.08962 0.00008 -0.00377 0.00611 0.00233 -1.08729 D141 0.98980 0.00008 -0.00538 0.00496 -0.00042 0.98938 D142 -1.07143 -0.00024 -0.00374 0.00257 -0.00116 -1.07259 D143 3.10570 -0.00007 -0.00334 0.00426 0.00092 3.10662 D144 -1.09398 0.00042 -0.00586 0.01018 0.00432 -1.08966 D145 3.12797 0.00010 -0.00421 0.00780 0.00358 3.13155 D146 1.02192 0.00027 -0.00382 0.00948 0.00566 1.02758 D147 1.08057 0.00018 0.00116 -0.00024 0.00092 1.08149 D148 -0.99365 0.00029 0.00213 -0.00184 0.00029 -0.99337 D149 -3.07958 0.00013 0.00255 -0.00477 -0.00222 -3.08180 D150 -1.55170 0.00033 0.00372 -0.00326 0.00047 -1.55123 D151 1.53442 0.00040 0.00906 -0.00647 0.00258 1.53700 D152 0.81141 0.00024 0.00782 -0.01120 -0.00338 0.80803 D153 0.53781 0.00011 0.00366 -0.00200 0.00166 0.53948 D154 -2.65926 0.00017 0.00899 -0.00520 0.00378 -2.65548 D155 2.90092 0.00002 0.00775 -0.00994 -0.00218 2.89874 D156 2.61434 0.00010 0.00372 -0.00104 0.00267 2.61701 D157 -0.58273 0.00017 0.00905 -0.00425 0.00479 -0.57794 D158 -1.30574 0.00001 0.00782 -0.00898 -0.00117 -1.30691 D159 2.92514 0.00007 0.00069 -0.00238 -0.00169 2.92345 D160 0.85616 0.00000 0.00011 -0.00238 -0.00227 0.85390 D161 -1.20138 -0.00002 -0.00058 -0.00153 -0.00212 -1.20350 D162 0.90029 -0.00023 -0.00031 -0.00111 -0.00142 0.89887 D163 -1.16869 -0.00030 -0.00089 -0.00111 -0.00200 -1.17069 D164 3.05695 -0.00032 -0.00159 -0.00026 -0.00185 3.05510 D165 -1.24801 0.00008 0.00101 -0.00090 0.00010 -1.24791 D166 2.96620 0.00001 0.00043 -0.00090 -0.00048 2.96572 D167 0.90865 -0.00001 -0.00027 -0.00005 -0.00032 0.90833 D168 -0.97659 0.00041 0.00102 0.00100 0.00201 -0.97458 D169 -3.06941 0.00004 0.00047 0.00077 0.00124 -3.06817 D170 1.10647 -0.00044 -0.00256 0.00378 0.00122 1.10769 D171 -2.87533 0.00013 0.00151 0.00394 0.00545 -2.86988 D172 -0.76803 0.00002 0.00046 0.00731 0.00777 -0.76025 D173 1.27061 0.00032 0.00278 0.00450 0.00728 1.27789 D174 -0.95811 -0.00026 -0.00285 -0.00111 -0.00396 -0.96207 D175 1.10198 -0.00004 -0.00209 -0.00241 -0.00450 1.09748 D176 -3.08538 -0.00023 -0.00192 -0.00509 -0.00700 -3.09239 D177 1.11687 -0.00031 -0.00401 -0.00023 -0.00423 1.11264 D178 -3.10623 -0.00009 -0.00325 -0.00153 -0.00477 -3.11100 D179 -1.01040 -0.00028 -0.00307 -0.00420 -0.00728 -1.01768 D180 -3.13663 -0.00012 -0.00133 -0.00300 -0.00433 -3.14096 D181 -1.07654 0.00010 -0.00057 -0.00430 -0.00487 -1.08141 D182 1.01928 -0.00009 -0.00040 -0.00698 -0.00737 1.01191 D183 -0.72984 0.00008 0.00075 0.00026 0.00102 -0.72882 D184 1.43112 -0.00016 -0.00131 0.00130 -0.00002 1.43110 D185 -2.80738 0.00011 0.00155 -0.00056 0.00098 -2.80639 D186 -1.02015 0.00016 0.00641 -0.00118 0.00524 -1.01491 D187 1.01735 0.00028 0.00489 -0.00089 0.00401 1.02136 D188 3.12182 -0.00023 0.00475 -0.00475 -0.00001 3.12181 D189 -3.09269 0.00003 0.00627 -0.00085 0.00542 -3.08726 D190 -1.05519 0.00015 0.00475 -0.00056 0.00419 -1.05100 D191 1.04928 -0.00037 0.00460 -0.00443 0.00017 1.04946 D192 1.10037 0.00029 0.00665 0.00175 0.00840 1.10877 D193 3.13787 0.00041 0.00513 0.00203 0.00716 -3.13815 D194 -1.04085 -0.00011 0.00498 -0.00183 0.00315 -1.03770 D195 -0.76757 0.00008 0.00159 0.00173 0.00332 -0.76425 D196 -2.88914 -0.00005 0.00252 -0.00217 0.00035 -2.88879 D197 1.32218 0.00001 0.00204 0.00022 0.00226 1.32444 D198 -0.16456 0.00023 0.00680 -0.00461 0.00219 -0.16237 D199 3.03036 0.00015 0.00161 -0.00139 0.00021 3.03057 D200 -2.62368 -0.00012 0.00725 -0.00441 0.00285 -2.62083 D201 -1.69602 -0.00014 -0.00825 0.00612 -0.00214 -1.69816 D202 -2.02268 -0.00018 -0.00929 0.00624 -0.00306 -2.02574 D203 -2.33819 -0.00011 -0.01172 0.01035 -0.00139 -2.33958 D204 0.74456 0.00024 -0.00578 0.00268 -0.00309 0.74148 D205 0.41790 0.00020 -0.00681 0.00280 -0.00401 0.41389 D206 0.10239 0.00027 -0.00924 0.00691 -0.00233 0.10006 D207 -1.08070 0.00009 -0.00319 0.00690 0.00371 -1.07698 D208 1.08142 0.00007 -0.00396 0.00809 0.00413 1.08555 D209 -3.13847 0.00005 -0.00350 0.00721 0.00371 -3.13476 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.252724 0.001800 NO RMS Displacement 0.048038 0.001200 NO Predicted change in Energy=-4.767491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:18:42 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732893 -0.030806 1.655220 2 6 0 -3.334033 -1.462227 -0.167629 3 6 0 -4.481832 -0.781330 -0.935024 4 6 0 -4.674763 0.692463 -0.540830 5 6 0 -4.253074 0.934915 0.889488 6 1 0 -5.401506 -1.302755 -0.644648 7 1 0 -4.048251 1.315584 -1.201803 8 1 0 -4.381748 1.928483 1.311202 9 1 0 -3.322347 -2.534193 -0.356109 10 8 0 -3.502244 -1.319582 1.240330 11 8 0 -2.052438 -0.903511 -0.456965 12 8 0 -4.328005 -0.980531 -2.328315 13 1 0 -3.822559 -0.239102 -2.706376 14 8 0 -6.048647 0.990394 -0.757440 15 1 0 -6.178072 1.949886 -0.692072 16 6 0 -3.205758 0.226157 3.044573 17 8 0 -3.672882 -0.468168 4.072210 18 8 0 -2.335277 1.068657 3.212808 19 6 0 -4.783646 -1.385788 3.919783 20 1 0 -5.606665 -0.906701 3.383195 21 1 0 -4.458831 -2.285528 3.395937 22 1 0 -5.091818 -1.625516 4.936357 23 6 0 -0.377340 -0.261258 -1.946579 24 6 0 0.960537 -1.052871 -0.056126 25 6 0 0.974936 -2.351212 -0.867210 26 6 0 -0.482451 -2.687239 -1.272975 27 6 0 -1.322679 -1.411032 -1.584068 28 1 0 0.227413 -0.546608 -2.816398 29 1 0 1.345857 -3.150149 -0.213288 30 1 0 -0.415582 -3.273198 -2.198490 31 1 0 -2.006621 -1.609833 -2.409358 32 1 0 0.285451 -1.216037 0.794262 33 8 0 0.475045 0.053548 -0.840548 34 8 0 2.155718 -0.644087 0.545772 35 8 0 1.762074 -2.251079 -2.041691 36 1 0 2.671601 -2.510957 -1.787599 37 8 0 -1.155660 -3.403194 -0.248096 38 1 0 -0.825641 -4.315692 -0.246194 39 6 0 -1.197227 0.966133 -2.338485 40 8 0 -0.863553 2.087113 -1.674282 41 8 0 -2.069213 0.914919 -3.181336 42 6 0 -1.501426 3.306290 -2.134274 43 1 0 -0.973036 4.114460 -1.629394 44 1 0 -1.402918 3.392384 -3.217224 45 1 0 -2.561289 3.307006 -1.868174 46 6 0 3.776220 1.134794 0.293470 47 6 0 5.181560 0.094213 1.911735 48 6 0 4.854812 -1.299237 1.351916 49 6 0 4.429102 -1.202097 -0.118175 50 6 0 3.259449 -0.222809 -0.262488 51 1 0 4.659911 1.422789 -0.285163 52 1 0 4.021794 -1.718288 1.921113 53 1 0 5.270503 -0.810473 -0.709437 54 1 0 2.953871 -0.124352 -1.307433 55 1 0 5.270463 0.067780 3.001625 56 8 0 4.129500 1.014912 1.664927 57 8 0 6.399051 0.486853 1.308862 58 1 0 6.771992 1.234714 1.803478 59 8 0 5.937106 -2.203781 1.488103 60 1 0 6.743015 -1.705927 1.259284 61 8 0 4.067303 -2.488978 -0.604920 62 1 0 4.747217 -3.106438 -0.277569 63 6 0 2.700582 2.217427 0.195122 64 8 0 2.623547 2.949040 -0.928742 65 8 0 1.881570 2.403465 1.070310 66 6 0 3.612431 2.910644 -1.975602 67 1 0 4.588204 3.240040 -1.607441 68 1 0 3.688320 1.916405 -2.424887 69 1 0 3.256638 3.615764 -2.726556 70 19 0 -0.593103 1.582312 1.210248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1392657 0.0579579 0.0566465 Leave Link 202 at Wed Oct 22 23:18:42 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.1822761505 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:18:42 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:18:44 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:18:44 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000482 -0.001118 -0.003856 Rot= 1.000000 -0.000027 -0.000081 0.000058 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= -2771.82001226597 Leave Link 401 at Wed Oct 22 23:18:56 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.99381638548 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99381638548 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-03 BMatP= 3.88D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-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=1.68D-04 MaxDP=7.78D-03 OVMax= 1.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-04 CP: 1.00D+00 E= -2772.00083376425 Delta-E= -0.007017378770 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00083376425 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-05 BMatP= 3.88D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.482D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.481D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=2.30D-03 DE=-7.02D-03 OVMax= 3.42D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 1.00D+00 1.06D+00 E= -2772.00082544268 Delta-E= 0.000008321569 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00083376425 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 8.94D-05 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: -0.464D-01 0.630D+00 0.417D+00 Coeff-En: 0.000D+00 0.523D+00 0.477D+00 Coeff: -0.187D-01 0.566D+00 0.453D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=1.74D-03 DE= 8.32D-06 OVMax= 3.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.40D-06 CP: 1.00D+00 1.08D+00 4.28D-01 E= -2772.00093832775 Delta-E= -0.000112885067 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00093832775 IErMin= 4 ErrMin= 8.40D-05 ErrMax= 8.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 8.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.183D+00 0.257D+00 0.577D+00 Coeff: -0.161D-01 0.183D+00 0.257D+00 0.577D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=6.10D-04 DE=-1.13D-04 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 1.08D+00 5.19D-01 7.14D-01 E= -2772.00094719302 Delta-E= -0.000008865278 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00094719302 IErMin= 5 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.470D-01 0.123D+00 0.387D+00 0.448D+00 Coeff: -0.518D-02 0.470D-01 0.123D+00 0.387D+00 0.448D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.10D-04 DE=-8.87D-06 OVMax= 4.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.08D+00 5.27D-01 7.89D-01 6.27D-01 E= -2772.00094862744 Delta-E= -0.000001434411 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00094862744 IErMin= 6 ErrMin= 9.05D-06 ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03-0.361D-02 0.256D-01 0.112D+00 0.219D+00 0.648D+00 Coeff: -0.277D-03-0.361D-02 0.256D-01 0.112D+00 0.219D+00 0.648D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=4.56D-05 DE=-1.43D-06 OVMax= 9.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.08D+00 5.31D-01 8.05D-01 6.62D-01 CP: 7.85D-01 E= -2772.00094868546 Delta-E= -0.000000058022 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00094868546 IErMin= 7 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 8.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.816D-02 0.602D-03 0.204D-01 0.799D-01 0.393D+00 Coeff-Com: 0.514D+00 Coeff: 0.450D-03-0.816D-02 0.602D-03 0.204D-01 0.799D-01 0.393D+00 Coeff: 0.514D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.09D-05 DE=-5.80D-08 OVMax= 4.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.08D+00 5.32D-01 8.08D-01 6.78D-01 CP: 8.33D-01 6.68D-01 E= -2772.00094869981 Delta-E= -0.000000014350 Rises=F Damp=F DIIS: error= 9.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00094869981 IErMin= 8 ErrMin= 9.80D-07 ErrMax= 9.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.437D-02-0.282D-02-0.217D-02 0.196D-01 0.148D+00 Coeff-Com: 0.307D+00 0.534D+00 Coeff: 0.299D-03-0.437D-02-0.282D-02-0.217D-02 0.196D-01 0.148D+00 Coeff: 0.307D+00 0.534D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=1.08D-05 DE=-1.44D-08 OVMax= 2.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.11D-08 CP: 1.00D+00 1.08D+00 5.31D-01 8.09D-01 6.81D-01 CP: 8.54D-01 7.55D-01 7.13D-01 E= -2772.00094870187 Delta-E= -0.000000002059 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00094870187 IErMin= 9 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-04-0.107D-02-0.170D-02-0.487D-02-0.242D-02 0.169D-01 Coeff-Com: 0.834D-01 0.295D+00 0.614D+00 Coeff: 0.929D-04-0.107D-02-0.170D-02-0.487D-02-0.242D-02 0.169D-01 Coeff: 0.834D-01 0.295D+00 0.614D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=3.20D-06 DE=-2.06D-09 OVMax= 5.72D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.08D+00 5.32D-01 8.10D-01 6.83D-01 CP: 8.60D-01 7.60D-01 7.91D-01 8.12D-01 E= -2772.00094870202 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00094870202 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-05 0.912D-04-0.476D-03-0.228D-02-0.410D-02-0.126D-01 Coeff-Com: -0.915D-03 0.837D-01 0.343D+00 0.594D+00 Coeff: 0.540D-05 0.912D-04-0.476D-03-0.228D-02-0.410D-02-0.126D-01 Coeff: -0.915D-03 0.837D-01 0.343D+00 0.594D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=7.08D-07 DE=-1.55D-10 OVMax= 1.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.56D-09 CP: 1.00D+00 1.08D+00 5.32D-01 8.10D-01 6.83D-01 CP: 8.60D-01 7.71D-01 8.09D-01 8.66D-01 7.13D-01 E= -2772.00094870235 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00094870235 IErMin=11 ErrMin= 4.43D-08 ErrMax= 4.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 4.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-05 0.143D-03-0.107D-03-0.798D-03-0.197D-02-0.818D-02 Coeff-Com: -0.760D-02 0.198D-01 0.130D+00 0.327D+00 0.542D+00 Coeff: -0.505D-05 0.143D-03-0.107D-03-0.798D-03-0.197D-02-0.818D-02 Coeff: -0.760D-02 0.198D-01 0.130D+00 0.327D+00 0.542D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=2.24D-07 DE=-3.29D-10 OVMax= 4.09D-07 SCF Done: E(RB3LYP) = -2772.00094870 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 KE= 2.752192923025D+03 PE=-1.846656744280D+04 EE= 6.949191294926D+03 Leave Link 502 at Wed Oct 22 23:22:05 2014, MaxMem= 1048576000 cpu: 1506.5 (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 Wed Oct 22 23:22:05 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:22:05 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 Wed Oct 22 23:23:00 2014, MaxMem= 1048576000 cpu: 434.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.58046844D+00 1.18647182D+00-2.53059577D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438437 0.000024895 0.000133475 2 6 0.000010297 -0.001016333 0.000004683 3 6 0.000120649 -0.000086023 -0.000839428 4 6 -0.000397570 -0.000518494 0.000150215 5 6 0.000016772 0.000119595 -0.000189686 6 1 0.000126112 -0.000203892 0.000230951 7 1 0.000390425 0.000203799 -0.000295039 8 1 -0.000024769 0.000055349 0.000005914 9 1 -0.000052866 0.000046654 -0.000176261 10 8 0.000455243 -0.000067241 -0.000695942 11 8 -0.000727962 0.001466573 0.000340312 12 8 -0.000472257 0.000819172 0.000854428 13 1 0.000629657 -0.000853619 -0.000333833 14 8 0.000144811 0.000126663 0.000075762 15 1 0.000058173 -0.000204384 -0.000094816 16 6 -0.001738150 0.001135615 0.000182313 17 8 0.000954938 0.000008387 0.000109178 18 8 0.000314599 -0.001039532 0.000217521 19 6 0.000006424 0.000142789 -0.000371677 20 1 0.000041730 -0.000022335 -0.000082191 21 1 0.000062708 -0.000054100 0.000020163 22 1 0.000142249 0.000167137 0.000074848 23 6 0.000879412 -0.000121347 0.000855911 24 6 -0.000141566 0.000513792 0.000131362 25 6 0.000735052 0.000285916 -0.001049161 26 6 -0.000542431 0.000343419 0.000775913 27 6 0.000111769 -0.001704982 0.000243020 28 1 0.000138126 -0.000298292 -0.000269529 29 1 -0.000060385 0.000226172 0.000555041 30 1 0.000112162 0.000205117 -0.000335399 31 1 -0.000477005 0.000152797 -0.000052977 32 1 -0.000128884 -0.000118584 0.000208996 33 8 0.000325100 -0.000147353 -0.000595569 34 8 0.000470019 -0.000848477 -0.000287057 35 8 -0.000434166 -0.000085140 0.000578600 36 1 0.000286008 0.000975080 -0.000424142 37 8 -0.000402406 0.000302742 -0.000450127 38 1 -0.000114169 0.000317085 -0.000160568 39 6 -0.001343831 -0.000246259 0.001003852 40 8 0.000705013 -0.000016434 -0.001074072 41 8 0.000273573 0.000721322 0.000181736 42 6 -0.000117500 -0.000103181 -0.000472498 43 1 0.000009021 -0.000073375 -0.000042894 44 1 -0.000009190 0.000230876 -0.000066433 45 1 -0.000025883 -0.000282240 0.000086866 46 6 -0.000334564 0.000178837 0.000207822 47 6 -0.000132876 0.000249860 0.000177675 48 6 0.000063171 0.000251647 0.000168500 49 6 0.000055896 -0.000209187 -0.000170086 50 6 -0.000772848 0.000495702 0.000147991 51 1 0.000258133 0.000014909 -0.000321100 52 1 -0.000122856 0.000266555 0.000239928 53 1 0.000177602 0.000121211 -0.000124866 54 1 0.000105622 -0.000210502 -0.000155869 55 1 -0.000072510 -0.000069831 0.000037042 56 8 0.000029498 -0.000239108 -0.000180995 57 8 -0.000249768 -0.000434182 -0.000479941 58 1 -0.000325309 -0.000451278 0.000131381 59 8 0.000264991 0.000476716 -0.000304207 60 1 0.000170474 -0.000261892 0.000088373 61 8 0.000555393 -0.000067572 0.000482490 62 1 -0.000239837 -0.000007551 0.000120502 63 6 0.001006377 -0.000847704 -0.000501020 64 8 -0.000981376 0.000243008 0.000412500 65 8 -0.000306252 0.000286663 -0.000304364 66 6 0.000058744 -0.000272331 0.000321514 67 1 0.000038633 -0.000089618 0.000085872 68 1 -0.000028594 -0.000089146 0.000136220 69 1 -0.000099070 0.000075813 0.000091739 70 19 0.000133837 0.000109655 0.001031139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738150 RMS 0.000450659 Leave Link 716 at Wed Oct 22 23:23:00 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 0.001532613 RMS 0.000356657 Search for a local minimum. Step number 19 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35666D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 15 17 18 19 DE= -3.78D-04 DEPred=-4.77D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 3.8999D-01 4.9223D-01 Trust test= 7.94D-01 RLast= 1.64D-01 DXMaxT set to 3.90D-01 ITU= 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00359 0.00478 0.00493 0.00542 Eigenvalues --- 0.00612 0.00652 0.00758 0.00812 0.01037 Eigenvalues --- 0.01215 0.01259 0.01399 0.01460 0.01466 Eigenvalues --- 0.01537 0.01541 0.01543 0.01562 0.01590 Eigenvalues --- 0.01601 0.01687 0.01708 0.01898 0.01928 Eigenvalues --- 0.01988 0.02132 0.02168 0.02267 0.02324 Eigenvalues --- 0.02484 0.02730 0.02929 0.03107 0.03338 Eigenvalues --- 0.03476 0.03632 0.03755 0.03807 0.04168 Eigenvalues --- 0.04200 0.04344 0.04425 0.04601 0.04644 Eigenvalues --- 0.04738 0.04834 0.04885 0.04941 0.05032 Eigenvalues --- 0.05124 0.05269 0.05337 0.05401 0.05522 Eigenvalues --- 0.05633 0.05778 0.05867 0.05976 0.06103 Eigenvalues --- 0.06357 0.06591 0.06605 0.06634 0.06908 Eigenvalues --- 0.07061 0.07112 0.07229 0.07287 0.07440 Eigenvalues --- 0.07635 0.07794 0.07891 0.08694 0.08996 Eigenvalues --- 0.09164 0.09374 0.09502 0.10045 0.10116 Eigenvalues --- 0.10294 0.10356 0.10731 0.10809 0.10853 Eigenvalues --- 0.11130 0.11293 0.12266 0.13232 0.13697 Eigenvalues --- 0.14089 0.14725 0.15275 0.15414 0.15837 Eigenvalues --- 0.15977 0.15993 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16021 Eigenvalues --- 0.16063 0.16124 0.16179 0.16366 0.17217 Eigenvalues --- 0.17578 0.17637 0.18473 0.19070 0.19342 Eigenvalues --- 0.19506 0.19855 0.20303 0.20354 0.20686 Eigenvalues --- 0.21153 0.22249 0.22463 0.22771 0.23044 Eigenvalues --- 0.24111 0.24321 0.24385 0.25040 0.25148 Eigenvalues --- 0.25437 0.25652 0.25993 0.26090 0.26706 Eigenvalues --- 0.26803 0.27140 0.27821 0.28079 0.29398 Eigenvalues --- 0.29763 0.30873 0.31163 0.31290 0.31392 Eigenvalues --- 0.31486 0.31540 0.31592 0.31706 0.31768 Eigenvalues --- 0.31801 0.31887 0.31958 0.32006 0.32120 Eigenvalues --- 0.32269 0.33014 0.33862 0.34003 0.34049 Eigenvalues --- 0.34099 0.34136 0.34150 0.34200 0.34292 Eigenvalues --- 0.34401 0.34411 0.34776 0.36561 0.37706 Eigenvalues --- 0.39561 0.40015 0.40921 0.41250 0.41652 Eigenvalues --- 0.42447 0.42660 0.43081 0.43724 0.43814 Eigenvalues --- 0.43890 0.43940 0.44428 0.44685 0.45059 Eigenvalues --- 0.45374 0.45988 0.46437 0.47725 0.53997 Eigenvalues --- 0.54467 0.55382 0.56521 0.57238 0.57601 Eigenvalues --- 0.57727 0.58044 0.58138 0.58244 0.60453 Eigenvalues --- 0.79980 0.97662 0.99720 8.00276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.22271506D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -3.67D-05 SmlDif= 1.00D-05 RMS Error= 0.1062173728D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80665 0.14467 0.04868 Iteration 1 RMS(Cart)= 0.03432697 RMS(Int)= 0.00038094 Iteration 2 RMS(Cart)= 0.00053728 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003090 ITry= 1 IFail=0 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 3.90D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52796 0.00023 -0.00002 0.00109 0.00107 2.52904 R2 2.59538 0.00040 0.00006 0.00047 0.00052 2.59590 R3 2.84979 0.00014 0.00015 -0.00035 -0.00020 2.84959 R4 2.90917 -0.00076 -0.00065 0.00025 -0.00040 2.90877 R5 2.05692 -0.00002 -0.00025 0.00100 0.00074 2.05766 R6 2.69310 -0.00060 -0.00030 0.00013 -0.00017 2.69293 R7 2.69799 -0.00083 -0.00043 -0.00010 -0.00053 2.69746 R8 2.90593 -0.00034 -0.00095 0.00494 0.00399 2.90992 R9 2.07182 0.00005 -0.00004 -0.00005 -0.00010 2.07172 R10 2.67555 -0.00050 0.00025 -0.00265 -0.00239 2.67316 R11 2.85493 0.00009 0.00005 0.00045 0.00051 2.85544 R12 2.08529 0.00051 -0.00002 0.00096 0.00093 2.08622 R13 2.68796 -0.00021 -0.00013 0.00097 0.00084 2.68880 R14 2.05414 0.00006 -0.00008 0.00049 0.00040 2.05454 R15 2.71259 -0.00065 -0.00023 -0.00032 -0.00055 2.71204 R16 1.84006 -0.00019 -0.00016 0.00094 0.00077 1.84083 R17 1.83376 -0.00021 0.00002 -0.00062 -0.00060 1.83316 R18 2.50439 -0.00073 -0.00016 -0.00046 -0.00062 2.50377 R19 2.31123 -0.00046 -0.00019 0.00072 0.00052 2.31175 R20 2.73786 -0.00030 -0.00008 -0.00013 -0.00021 2.73765 R21 2.06561 -0.00001 0.00002 -0.00016 -0.00015 2.06546 R22 2.06097 0.00006 -0.00010 0.00035 0.00025 2.06123 R23 2.05786 0.00000 -0.00003 0.00013 0.00010 2.05797 R24 2.89508 -0.00003 -0.00008 0.00013 0.00005 2.89514 R25 2.07331 0.00037 -0.00024 0.00172 0.00148 2.07479 R26 2.70499 -0.00028 0.00000 0.00068 0.00067 2.70566 R27 2.88596 0.00031 -0.00009 0.00148 0.00140 2.88736 R28 2.89304 -0.00096 -0.00079 0.00099 0.00020 2.89325 R29 2.07485 0.00026 -0.00001 0.00041 0.00040 2.07525 R30 2.72224 -0.00029 -0.00029 0.00163 0.00135 2.72359 R31 2.64416 -0.00048 -0.00023 0.00017 -0.00008 2.64408 R32 2.92849 0.00046 -0.00013 -0.00038 -0.00052 2.92797 R33 2.07310 0.00014 -0.00013 0.00082 0.00069 2.07380 R34 2.67849 -0.00014 0.00021 -0.00118 -0.00097 2.67752 R35 2.94668 -0.00142 -0.00035 0.00174 0.00138 2.94806 R36 2.07388 0.00018 -0.00008 0.00039 0.00032 2.07420 R37 2.68327 -0.00051 -0.00015 0.00079 0.00064 2.68391 R38 2.06006 0.00031 -0.00023 0.00183 0.00159 2.06166 R39 2.70500 -0.00081 0.00000 -0.00083 -0.00084 2.70417 R40 1.85091 -0.00011 -0.00003 -0.00018 -0.00021 1.85070 R41 1.83368 -0.00034 0.00001 -0.00059 -0.00059 1.83310 R42 2.54174 -0.00059 0.00009 -0.00276 -0.00255 2.53918 R43 2.29380 -0.00035 -0.00026 0.00194 0.00168 2.29548 R44 6.90155 0.00012 -0.00177 0.02340 0.02145 6.92300 R45 2.74164 -0.00020 -0.00022 0.00139 0.00116 2.74281 R46 5.55736 0.00044 -0.00669 0.08419 0.07771 5.63507 R47 2.05906 -0.00007 -0.00001 -0.00020 -0.00021 2.05885 R48 2.06136 0.00008 -0.00001 0.00026 0.00025 2.06161 R49 2.06501 0.00005 -0.00003 0.00020 0.00017 2.06518 R50 7.31472 0.00037 -0.00860 0.10780 0.09918 7.41390 R51 2.93926 -0.00039 -0.00010 0.00112 0.00100 2.94025 R52 2.06894 0.00038 -0.00004 0.00060 0.00055 2.06949 R53 2.68585 -0.00015 -0.00014 0.00069 0.00055 2.68641 R54 2.88996 -0.00031 -0.00002 -0.00043 -0.00045 2.88951 R55 2.90420 -0.00099 -0.00028 -0.00108 -0.00136 2.90283 R56 2.06704 0.00003 -0.00019 0.00100 0.00082 2.06786 R57 2.68277 -0.00026 0.00011 -0.00185 -0.00174 2.68103 R58 2.67241 -0.00059 -0.00023 0.00033 0.00010 2.67252 R59 2.89803 -0.00009 -0.00038 0.00218 0.00179 2.89982 R60 2.06448 0.00011 -0.00020 0.00117 0.00097 2.06545 R61 2.67789 0.00018 -0.00009 0.00062 0.00053 2.67842 R62 2.89561 0.00051 -0.00018 0.00149 0.00131 2.89692 R63 2.07948 0.00025 -0.00007 0.00062 0.00055 2.08004 R64 2.68839 -0.00021 0.00011 -0.00066 -0.00055 2.68784 R65 2.06576 0.00010 -0.00022 0.00151 0.00129 2.06705 R66 1.83510 -0.00041 0.00002 -0.00072 -0.00069 1.83441 R67 1.84159 -0.00001 0.00001 -0.00032 -0.00031 1.84128 R68 1.84255 -0.00012 -0.00002 -0.00025 -0.00026 1.84229 R69 2.53833 -0.00089 -0.00022 -0.00049 -0.00070 2.53763 R70 2.29222 0.00007 -0.00011 0.00033 0.00025 2.29246 R71 6.62273 -0.00015 0.00259 -0.02503 -0.02247 6.60026 R72 2.72231 -0.00048 -0.00019 0.00011 -0.00008 2.72223 R73 4.93428 -0.00012 0.00131 -0.00791 -0.00656 4.92772 R74 2.06679 0.00004 0.00003 -0.00021 -0.00018 2.06661 R75 2.06675 0.00002 -0.00001 0.00015 0.00014 2.06689 R76 2.05947 0.00002 -0.00002 0.00009 0.00007 2.05954 A1 2.17706 -0.00017 -0.00015 -0.00041 -0.00060 2.17646 A2 2.14155 0.00018 -0.00022 0.00158 0.00138 2.14293 A3 1.96005 -0.00002 0.00030 -0.00112 -0.00080 1.95926 A4 1.93614 -0.00044 0.00008 -0.00048 -0.00039 1.93575 A5 1.93928 0.00082 0.00066 -0.00404 -0.00340 1.93588 A6 1.97705 -0.00055 -0.00085 -0.00126 -0.00211 1.97494 A7 1.84514 0.00017 0.00070 0.00184 0.00256 1.84770 A8 1.91843 0.00083 -0.00011 0.00491 0.00480 1.92323 A9 1.84107 -0.00077 -0.00041 -0.00074 -0.00116 1.83991 A10 1.97106 -0.00022 -0.00067 -0.00057 -0.00127 1.96979 A11 1.85777 -0.00005 0.00048 -0.00203 -0.00155 1.85622 A12 1.92550 -0.00019 -0.00134 0.00790 0.00656 1.93206 A13 1.85738 0.00025 0.00034 -0.00109 -0.00075 1.85663 A14 1.98312 0.00028 -0.00020 0.00383 0.00363 1.98675 A15 1.85966 -0.00006 0.00167 -0.00955 -0.00788 1.85178 A16 1.94065 0.00014 -0.00019 -0.00051 -0.00073 1.93992 A17 1.89275 -0.00006 -0.00048 0.00369 0.00322 1.89597 A18 1.85760 -0.00013 -0.00002 -0.00060 -0.00062 1.85698 A19 1.89441 -0.00023 -0.00016 0.00271 0.00255 1.89696 A20 1.96077 0.00021 0.00066 -0.00497 -0.00429 1.95647 A21 1.91654 0.00006 0.00015 -0.00011 0.00004 1.91658 A22 2.13484 -0.00002 0.00017 -0.00068 -0.00055 2.13430 A23 2.07580 0.00003 -0.00003 -0.00024 -0.00027 2.07553 A24 2.07253 0.00000 -0.00014 0.00089 0.00076 2.07329 A25 1.99566 -0.00033 -0.00003 -0.00423 -0.00431 1.99135 A26 2.06817 -0.00052 -0.00094 0.00111 0.00017 2.06834 A27 1.90853 0.00113 0.00022 0.00263 0.00285 1.91138 A28 1.90252 -0.00003 0.00002 -0.00043 -0.00041 1.90211 A29 2.09660 0.00047 0.00059 -0.00111 -0.00048 2.09612 A30 2.08620 0.00025 -0.00009 0.00276 0.00272 2.08892 A31 2.10030 -0.00073 -0.00060 -0.00166 -0.00221 2.09809 A32 2.11821 -0.00061 0.00031 -0.00155 -0.00124 2.11696 A33 1.92976 0.00006 -0.00008 0.00120 0.00111 1.93088 A34 1.92272 -0.00001 0.00026 -0.00207 -0.00181 1.92092 A35 1.83193 -0.00035 -0.00016 -0.00076 -0.00091 1.83102 A36 1.92841 0.00004 0.00005 -0.00007 -0.00001 1.92840 A37 1.91949 0.00014 -0.00009 0.00096 0.00087 1.92036 A38 1.92950 0.00011 0.00000 0.00073 0.00073 1.93022 A39 1.90978 -0.00045 -0.00030 -0.00046 -0.00076 1.90902 A40 1.92801 0.00060 -0.00073 0.00690 0.00615 1.93416 A41 1.90988 -0.00010 0.00000 -0.00172 -0.00172 1.90816 A42 1.91936 -0.00001 0.00019 -0.00082 -0.00063 1.91873 A43 1.87706 0.00041 0.00076 -0.00388 -0.00313 1.87393 A44 1.91902 -0.00047 0.00011 -0.00033 -0.00020 1.91881 A45 1.86511 0.00039 0.00044 0.00151 0.00195 1.86706 A46 1.94555 -0.00053 -0.00073 0.00037 -0.00034 1.94521 A47 2.05740 -0.00062 -0.00034 -0.00419 -0.00452 2.05288 A48 1.90569 0.00021 0.00017 0.00055 0.00070 1.90639 A49 1.80846 -0.00005 0.00065 -0.00074 -0.00009 1.80837 A50 1.87310 0.00068 -0.00004 0.00264 0.00258 1.87568 A51 1.88995 0.00032 -0.00071 0.00241 0.00168 1.89164 A52 1.88074 -0.00046 0.00021 -0.00194 -0.00173 1.87901 A53 1.96526 -0.00057 -0.00082 -0.00069 -0.00150 1.96376 A54 1.89245 0.00000 0.00064 -0.00063 0.00002 1.89247 A55 1.89718 0.00011 0.00044 -0.00190 -0.00145 1.89572 A56 1.93650 0.00061 0.00026 0.00277 0.00302 1.93952 A57 1.96224 0.00002 -0.00069 0.00162 0.00088 1.96312 A58 1.85385 0.00002 0.00008 -0.00114 -0.00104 1.85280 A59 1.94574 0.00050 0.00031 0.00088 0.00119 1.94693 A60 1.87714 -0.00021 0.00055 -0.00435 -0.00380 1.87334 A61 1.87675 -0.00042 -0.00084 0.00528 0.00446 1.88120 A62 1.94806 0.00008 0.00063 -0.00268 -0.00205 1.94600 A63 1.80714 -0.00033 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-0.76425 0.00014 -0.00049 0.00620 0.00570 -0.75855 D196 -2.88879 0.00027 0.00016 0.00275 0.00291 -2.88587 D197 1.32444 -0.00001 -0.00025 0.00395 0.00370 1.32815 D198 -0.16237 0.00008 0.00020 -0.00229 -0.00207 -0.16444 D199 3.03057 0.00009 0.00011 -0.00369 -0.00356 3.02702 D200 -2.62083 0.00003 0.00012 -0.00063 -0.00054 -2.62137 D201 -1.69816 -0.00013 -0.00035 0.00046 0.00007 -1.69809 D202 -2.02574 -0.00003 -0.00027 0.00017 -0.00003 -2.02577 D203 -2.33958 0.00007 -0.00081 0.00788 0.00705 -2.33252 D204 0.74148 -0.00004 0.00006 -0.00466 -0.00464 0.73684 D205 0.41389 0.00005 0.00015 -0.00494 -0.00473 0.40916 D206 0.10006 0.00016 -0.00040 0.00277 0.00235 0.10240 D207 -1.07698 0.00011 -0.00101 0.01130 0.01029 -1.06670 D208 1.08555 -0.00002 -0.00116 0.01160 0.01044 1.09598 D209 -3.13476 0.00005 -0.00104 0.01107 0.01003 -3.12474 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.167687 0.001800 NO RMS Displacement 0.034261 0.001200 NO Predicted change in Energy=-2.404597D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:23:00 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763457 -0.020107 1.635047 2 6 0 -3.352057 -1.469144 -0.166955 3 6 0 -4.493607 -0.798219 -0.951829 4 6 0 -4.689372 0.681941 -0.575029 5 6 0 -4.266670 0.941687 0.852233 6 1 0 -5.414820 -1.315949 -0.659917 7 1 0 -4.069243 1.301672 -1.245959 8 1 0 -4.386639 1.942375 1.260000 9 1 0 -3.333341 -2.542438 -0.349492 10 8 0 -3.541406 -1.316016 1.237122 11 8 0 -2.072018 -0.900245 -0.441571 12 8 0 -4.342694 -1.019286 -2.340848 13 1 0 -3.770897 -0.327838 -2.720149 14 8 0 -6.066273 0.971563 -0.786624 15 1 0 -6.195262 1.932460 -0.753920 16 6 0 -3.247238 0.246496 3.026563 17 8 0 -3.712774 -0.450321 4.052811 18 8 0 -2.388733 1.100343 3.201029 19 6 0 -4.815928 -1.376056 3.895306 20 1 0 -5.626544 -0.915677 3.324698 21 1 0 -4.472503 -2.287150 3.403662 22 1 0 -5.148870 -1.590405 4.909795 23 6 0 -0.381303 -0.246908 -1.904741 24 6 0 0.970857 -1.051050 -0.029060 25 6 0 0.979207 -2.342006 -0.852132 26 6 0 -0.480569 -2.678969 -1.247351 27 6 0 -1.323900 -1.403809 -1.557992 28 1 0 0.222521 -0.518916 -2.780450 29 1 0 1.358396 -3.145249 -0.207680 30 1 0 -0.418850 -3.263990 -2.174015 31 1 0 -1.996504 -1.602574 -2.393658 32 1 0 0.307300 -1.222220 0.829066 33 8 0 0.474017 0.061593 -0.798743 34 8 0 2.174679 -0.649767 0.560443 35 8 0 1.752692 -2.227145 -2.033693 36 1 0 2.667974 -2.477587 -1.791489 37 8 0 -1.146047 -3.399600 -0.220230 38 1 0 -0.823814 -4.314441 -0.234213 39 6 0 -1.206719 0.981766 -2.283686 40 8 0 -0.847834 2.108763 -1.646073 41 8 0 -2.101604 0.926926 -3.103268 42 6 0 -1.488040 3.325618 -2.110886 43 1 0 -0.955184 4.135990 -1.614534 44 1 0 -1.395469 3.401549 -3.195252 45 1 0 -2.546988 3.329858 -1.840836 46 6 0 3.797311 1.127500 0.291205 47 6 0 5.231716 0.087814 1.886324 48 6 0 4.891167 -1.305628 1.336787 49 6 0 4.441441 -1.210491 -0.127263 50 6 0 3.270639 -0.229603 -0.258120 51 1 0 4.668662 1.417513 -0.305408 52 1 0 4.066770 -1.720354 1.922446 53 1 0 5.274001 -0.821248 -0.732979 54 1 0 2.955181 -0.128740 -1.300610 55 1 0 5.342216 0.065456 2.974763 56 8 0 4.176802 1.008099 1.655988 57 8 0 6.437499 0.476318 1.257665 58 1 0 6.823818 1.220991 1.746062 59 8 0 5.973166 -2.213525 1.454702 60 1 0 6.776939 -1.718628 1.213025 61 8 0 4.073497 -2.499242 -0.603491 62 1 0 4.757260 -3.114434 -0.280332 63 6 0 2.714879 2.205144 0.220111 64 8 0 2.605218 2.939049 -0.899094 65 8 0 1.917332 2.387155 1.115906 66 6 0 3.569556 2.909275 -1.968829 67 1 0 4.553959 3.234361 -1.620632 68 1 0 3.632789 1.918567 -2.427944 69 1 0 3.196317 3.621542 -2.704466 70 19 0 -0.554848 1.572568 1.272604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1403611 0.0574762 0.0563676 Leave Link 202 at Wed Oct 22 23:23:00 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5988.9944199824 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:23:00 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:23:02 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:23:02 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.001203 0.000279 0.013150 Rot= 1.000000 -0.000767 -0.000118 0.000329 Ang= -0.10 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= -2771.81949041112 Leave Link 401 at Wed Oct 22 23:23:14 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.99560105927 DIIS: error= 8.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99560105927 IErMin= 1 ErrMin= 8.23D-04 ErrMax= 8.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-03 BMatP= 3.05D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.20D-02 OVMax= 9.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 1.00D+00 E= -2772.00097729085 Delta-E= -0.005376231582 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00097729085 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-05 BMatP= 3.05D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.314D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.313D-01 0.103D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=2.83D-03 DE=-5.38D-03 OVMax= 5.31D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 1.05D+00 E= -2772.00089381564 Delta-E= 0.000083475206 Rises=F Damp=F DIIS: error= 4.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00097729085 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 4.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 9.22D-05 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.455D-01 0.669D+00 0.377D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.142D-01 0.653D+00 0.361D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=2.15D-03 DE= 8.35D-05 OVMax= 3.98D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.07D+00 4.88D-01 E= -2772.00108447794 Delta-E= -0.000190662293 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00108447794 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-06 BMatP= 9.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.219D-01 0.249D+00 0.200D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-01 0.249D+00 0.200D+00 0.573D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=5.54D-04 DE=-1.91D-04 OVMax= 7.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 1.07D+00 5.01D-01 6.92D-01 E= -2772.00109044135 Delta-E= -0.000005963411 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00109044135 IErMin= 5 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 8.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-02 0.705D-01 0.735D-01 0.334D+00 0.530D+00 Coeff: -0.746D-02 0.705D-01 0.735D-01 0.334D+00 0.530D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.62D-04 DE=-5.96D-06 OVMax= 1.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.07D+00 5.09D-01 7.52D-01 7.04D-01 E= -2772.00109142043 Delta-E= -0.000000979084 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00109142043 IErMin= 6 ErrMin= 8.42D-06 ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.495D-02 0.134D-01 0.102D+00 0.276D+00 0.605D+00 Coeff: -0.108D-02 0.495D-02 0.134D-01 0.102D+00 0.276D+00 0.605D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=5.93D-05 DE=-9.79D-07 OVMax= 1.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.46D-07 CP: 1.00D+00 1.07D+00 5.11D-01 7.67D-01 7.49D-01 CP: 7.00D-01 E= -2772.00109149560 Delta-E= -0.000000075164 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00109149560 IErMin= 7 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.631D-02-0.119D-02 0.203D-01 0.105D+00 0.381D+00 Coeff-Com: 0.501D+00 Coeff: 0.269D-03-0.631D-02-0.119D-02 0.203D-01 0.105D+00 0.381D+00 Coeff: 0.501D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.58D-05 DE=-7.52D-08 OVMax= 6.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.07D+00 5.12D-01 7.69D-01 7.61D-01 CP: 7.59D-01 5.59D-01 E= -2772.00109151654 Delta-E= -0.000000020947 Rises=F Damp=F DIIS: error= 8.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00109151654 IErMin= 8 ErrMin= 8.85D-07 ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.439D-02-0.216D-02 0.674D-03 0.312D-01 0.157D+00 Coeff-Com: 0.284D+00 0.534D+00 Coeff: 0.278D-03-0.439D-02-0.216D-02 0.674D-03 0.312D-01 0.157D+00 Coeff: 0.284D+00 0.534D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.33D-08 MaxDP=7.06D-06 DE=-2.09D-08 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 1.08D+00 5.12D-01 7.69D-01 7.64D-01 CP: 7.65D-01 6.16D-01 7.10D-01 E= -2772.00109151787 Delta-E= -0.000000001324 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00109151787 IErMin= 9 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.142D-02-0.931D-03-0.240D-02 0.171D-02 0.298D-01 Coeff-Com: 0.763D-01 0.279D+00 0.618D+00 Coeff: 0.106D-03-0.142D-02-0.931D-03-0.240D-02 0.171D-02 0.298D-01 Coeff: 0.763D-01 0.279D+00 0.618D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=1.62D-06 DE=-1.32D-09 OVMax= 3.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.08D+00 5.12D-01 7.69D-01 7.65D-01 CP: 7.71D-01 6.20D-01 7.69D-01 7.59D-01 E= -2772.00109151796 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00109151796 IErMin=10 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-04-0.170D-03-0.176D-03-0.108D-02-0.228D-02-0.236D-02 Coeff-Com: 0.545D-02 0.711D-01 0.282D+00 0.647D+00 Coeff: 0.185D-04-0.170D-03-0.176D-03-0.108D-02-0.228D-02-0.236D-02 Coeff: 0.545D-02 0.711D-01 0.282D+00 0.647D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=5.17D-07 DE=-9.46D-11 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2772.00109152 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 KE= 2.752182842277D+03 PE=-1.845816284873D+04 EE= 6.944984494948D+03 Leave Link 502 at Wed Oct 22 23:26:08 2014, MaxMem= 1048576000 cpu: 1390.7 (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 Wed Oct 22 23:26:09 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:26:09 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 Wed Oct 22 23:27:03 2014, MaxMem= 1048576000 cpu: 434.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.73745737D+00 1.17436696D+00-6.44345173D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671019 0.000913200 0.000394422 2 6 -0.000969859 -0.000411414 0.000234140 3 6 -0.000485482 -0.000031509 -0.000477986 4 6 0.000241942 -0.000386689 -0.000555136 5 6 0.000130529 -0.000441885 0.000554056 6 1 0.000181440 -0.000055019 0.000399437 7 1 -0.000044044 -0.000618395 0.000174948 8 1 -0.000035183 -0.000160482 -0.000032074 9 1 0.000313179 0.000242234 -0.000017516 10 8 0.000602972 -0.000547911 -0.001161730 11 8 0.000937959 -0.000170376 0.000296308 12 8 0.000497930 0.000635616 0.000004845 13 1 -0.000199951 0.000439805 0.000292091 14 8 -0.000071883 -0.000131018 0.000047058 15 1 0.000030283 -0.000001457 -0.000122483 16 6 -0.001961901 0.001892978 -0.000202140 17 8 0.000622483 -0.000283849 0.000037910 18 8 0.000794111 -0.001024147 -0.000110436 19 6 0.000128802 -0.000100585 -0.000014580 20 1 0.000032953 -0.000036508 -0.000037369 21 1 -0.000101002 0.000029955 0.000103790 22 1 0.000007701 0.000068146 0.000022020 23 6 0.000885762 0.000398613 -0.000437657 24 6 0.000098849 0.000072121 -0.000354717 25 6 -0.000073187 0.000342833 -0.000198060 26 6 -0.000909974 -0.000145887 0.000294768 27 6 -0.000230450 -0.000907451 0.000511930 28 1 0.000114955 -0.000276340 0.000241016 29 1 0.000025515 0.000300499 0.000116880 30 1 0.000264668 0.000216880 -0.000192334 31 1 0.000215120 0.000023056 0.000327635 32 1 -0.000223058 -0.000090274 0.000032245 33 8 -0.000046925 -0.000720219 -0.000292857 34 8 0.000322605 -0.000487256 0.000019856 35 8 0.000270629 -0.000092012 0.000439630 36 1 0.000230941 0.000071101 -0.000306975 37 8 -0.000376863 0.001223387 -0.000571458 38 1 -0.000057752 0.000044859 0.000018161 39 6 -0.001570430 -0.000343370 0.000521946 40 8 0.000746634 -0.000464440 -0.000818712 41 8 0.000656583 0.000448613 0.000082643 42 6 -0.000237990 -0.000242144 -0.000421623 43 1 -0.000046974 -0.000037475 -0.000127121 44 1 0.000110371 0.000419392 -0.000008108 45 1 0.000229947 -0.000355254 0.000321760 46 6 -0.000707010 -0.000106108 0.000526275 47 6 0.000135006 0.000056106 0.000077181 48 6 -0.000030237 0.000274623 -0.000047112 49 6 0.000302772 -0.000352326 0.000130656 50 6 -0.000174180 0.000595641 -0.000054122 51 1 0.000040739 0.000177968 -0.000179219 52 1 0.000088256 0.000243442 -0.000062839 53 1 0.000094741 0.000187205 0.000115470 54 1 0.000145211 -0.000221497 0.000326805 55 1 -0.000124599 -0.000090852 -0.000237600 56 8 -0.000288233 -0.000038459 -0.000309757 57 8 -0.000240346 -0.000630468 -0.000339666 58 1 -0.000098516 -0.000124974 0.000187791 59 8 -0.000108031 0.000364429 -0.000135545 60 1 0.000222914 -0.000088749 -0.000017846 61 8 -0.000383566 0.000536814 -0.000048037 62 1 -0.000116900 -0.000242492 0.000033277 63 6 0.000747381 -0.000012510 -0.000331497 64 8 -0.000572453 0.000188013 0.000156478 65 8 -0.000150428 -0.000035567 -0.000247589 66 6 -0.000155360 -0.000299552 0.000279739 67 1 0.000086870 -0.000073342 0.000022986 68 1 0.000090283 -0.000017331 0.000095699 69 1 0.000039807 0.000014737 0.000018718 70 19 -0.000567094 0.000475330 0.001011333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961901 RMS 0.000426853 Leave Link 716 at Wed Oct 22 23:27:03 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 0.001733026 RMS 0.000357230 Search for a local minimum. Step number 20 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35723D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -1.43D-04 DEPred=-2.40D-04 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 6.5588D-01 8.3795D-01 Trust test= 5.94D-01 RLast= 2.79D-01 DXMaxT set to 6.56D-01 ITU= 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00256 0.00477 0.00498 0.00541 Eigenvalues --- 0.00609 0.00733 0.00751 0.00810 0.01124 Eigenvalues --- 0.01237 0.01354 0.01384 0.01449 0.01472 Eigenvalues --- 0.01539 0.01543 0.01545 0.01568 0.01583 Eigenvalues --- 0.01602 0.01683 0.01725 0.01890 0.01949 Eigenvalues --- 0.02003 0.02154 0.02246 0.02294 0.02329 Eigenvalues --- 0.02538 0.02795 0.02985 0.03099 0.03362 Eigenvalues --- 0.03470 0.03616 0.03766 0.03814 0.04162 Eigenvalues --- 0.04224 0.04351 0.04431 0.04597 0.04674 Eigenvalues --- 0.04737 0.04841 0.04903 0.04958 0.05065 Eigenvalues --- 0.05198 0.05289 0.05333 0.05450 0.05554 Eigenvalues --- 0.05777 0.05790 0.05919 0.06098 0.06188 Eigenvalues --- 0.06362 0.06580 0.06611 0.06645 0.06908 Eigenvalues --- 0.07051 0.07114 0.07219 0.07333 0.07433 Eigenvalues --- 0.07670 0.07792 0.07861 0.08709 0.08979 Eigenvalues --- 0.09175 0.09345 0.09633 0.10046 0.10104 Eigenvalues --- 0.10298 0.10346 0.10729 0.10817 0.10855 Eigenvalues --- 0.11214 0.11259 0.12515 0.13210 0.13686 Eigenvalues --- 0.14289 0.14770 0.15297 0.15654 0.15808 Eigenvalues --- 0.15972 0.15992 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16019 0.16026 Eigenvalues --- 0.16077 0.16154 0.16319 0.16430 0.17238 Eigenvalues --- 0.17586 0.18207 0.18724 0.19234 0.19296 Eigenvalues --- 0.19481 0.19926 0.20278 0.20533 0.20639 Eigenvalues --- 0.21184 0.22329 0.22676 0.22717 0.23056 Eigenvalues --- 0.24169 0.24248 0.24489 0.25038 0.25154 Eigenvalues --- 0.25431 0.25651 0.26003 0.26293 0.26788 Eigenvalues --- 0.26881 0.27145 0.27800 0.28205 0.29393 Eigenvalues --- 0.30095 0.31161 0.31180 0.31354 0.31393 Eigenvalues --- 0.31519 0.31591 0.31627 0.31744 0.31781 Eigenvalues --- 0.31809 0.31943 0.32002 0.32087 0.32192 Eigenvalues --- 0.32994 0.33060 0.33895 0.34007 0.34051 Eigenvalues --- 0.34105 0.34136 0.34152 0.34199 0.34357 Eigenvalues --- 0.34403 0.34412 0.34684 0.36766 0.38263 Eigenvalues --- 0.39602 0.40064 0.40917 0.41354 0.41642 Eigenvalues --- 0.42504 0.43010 0.43151 0.43726 0.43796 Eigenvalues --- 0.43885 0.44013 0.44533 0.44960 0.45084 Eigenvalues --- 0.45355 0.46270 0.46472 0.47970 0.54123 Eigenvalues --- 0.54641 0.55430 0.56467 0.57179 0.57603 Eigenvalues --- 0.57736 0.58006 0.58137 0.58236 0.61634 Eigenvalues --- 0.80286 0.97679 0.99833 7.92853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.00528268D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -3.67D-05 SmlDif= 1.00D-05 RMS Error= 0.8579652756D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70397 0.38530 -0.04095 -0.04832 Iteration 1 RMS(Cart)= 0.04307353 RMS(Int)= 0.00018363 Iteration 2 RMS(Cart)= 0.00054474 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001190 ITry= 1 IFail=0 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52904 -0.00069 -0.00030 -0.00028 -0.00058 2.52846 R2 2.59590 0.00088 -0.00022 0.00118 0.00097 2.59687 R3 2.84959 -0.00022 -0.00003 0.00028 0.00025 2.84984 R4 2.90877 -0.00024 0.00032 -0.00051 -0.00019 2.90858 R5 2.05766 -0.00023 -0.00012 -0.00002 -0.00014 2.05752 R6 2.69293 -0.00061 0.00024 0.00047 0.00072 2.69365 R7 2.69746 -0.00043 0.00029 0.00028 0.00057 2.69802 R8 2.90992 -0.00113 -0.00068 0.00122 0.00053 2.91045 R9 2.07172 -0.00002 0.00001 -0.00009 -0.00008 2.07164 R10 2.67316 -0.00044 0.00058 -0.00225 -0.00166 2.67149 R11 2.85544 0.00019 -0.00016 0.00049 0.00032 2.85576 R12 2.08622 -0.00048 -0.00033 0.00014 -0.00018 2.08604 R13 2.68880 0.00002 -0.00014 0.00051 0.00038 2.68918 R14 2.05454 -0.00015 -0.00010 0.00006 -0.00003 2.05451 R15 2.71204 -0.00083 0.00020 0.00013 0.00032 2.71236 R16 1.84083 0.00008 -0.00010 0.00067 0.00057 1.84140 R17 1.83316 -0.00001 0.00019 -0.00024 -0.00005 1.83311 R18 2.50377 0.00003 0.00027 -0.00034 -0.00007 2.50370 R19 2.31175 -0.00017 -0.00006 0.00040 0.00034 2.31208 R20 2.73765 -0.00004 0.00013 0.00035 0.00049 2.73814 R21 2.06546 -0.00003 0.00003 -0.00017 -0.00014 2.06532 R22 2.06123 -0.00010 -0.00005 0.00007 0.00002 2.06125 R23 2.05797 0.00001 -0.00002 0.00008 0.00006 2.05802 R24 2.89514 -0.00050 -0.00001 -0.00191 -0.00193 2.89320 R25 2.07479 -0.00006 -0.00037 0.00109 0.00072 2.07552 R26 2.70566 -0.00065 -0.00016 -0.00132 -0.00149 2.70417 R27 2.88736 0.00019 -0.00038 0.00052 0.00013 2.88749 R28 2.89325 -0.00049 0.00028 0.00053 0.00081 2.89406 R29 2.07525 0.00017 -0.00016 0.00044 0.00028 2.07553 R30 2.72359 -0.00060 -0.00023 0.00035 0.00012 2.72371 R31 2.64408 -0.00044 0.00013 -0.00065 -0.00052 2.64356 R32 2.92797 0.00022 0.00011 0.00085 0.00095 2.92892 R33 2.07380 -0.00014 -0.00017 0.00029 0.00012 2.07392 R34 2.67752 0.00017 0.00021 -0.00074 -0.00053 2.67699 R35 2.94806 -0.00173 -0.00012 -0.00340 -0.00353 2.94452 R36 2.07420 0.00006 -0.00012 0.00039 0.00027 2.07447 R37 2.68391 -0.00084 -0.00003 -0.00068 -0.00071 2.68320 R38 2.06166 -0.00039 -0.00037 0.00065 0.00027 2.06193 R39 2.70417 -0.00066 0.00023 -0.00153 -0.00129 2.70287 R40 1.85070 0.00012 0.00010 0.00018 0.00029 1.85099 R41 1.83310 -0.00006 0.00020 -0.00028 -0.00008 1.83302 R42 2.53918 -0.00059 0.00063 -0.00264 -0.00198 2.53721 R43 2.29548 -0.00056 -0.00033 0.00074 0.00041 2.29590 R44 6.92300 0.00023 -0.00443 0.00956 0.00510 6.92810 R45 2.74281 0.00010 -0.00021 0.00082 0.00061 2.74342 R46 5.63507 0.00038 -0.01795 0.05183 0.03393 5.66900 R47 2.05885 -0.00011 0.00006 -0.00031 -0.00025 2.05860 R48 2.06161 0.00004 -0.00008 0.00018 0.00010 2.06171 R49 2.06518 -0.00014 -0.00005 -0.00004 -0.00008 2.06510 R50 7.41390 -0.00012 -0.02286 0.05858 0.03572 7.44962 R51 2.94025 -0.00026 -0.00014 -0.00085 -0.00099 2.93926 R52 2.06949 0.00018 -0.00021 0.00065 0.00044 2.06993 R53 2.68641 -0.00040 -0.00009 -0.00016 -0.00025 2.68615 R54 2.88951 -0.00025 0.00022 -0.00064 -0.00042 2.88909 R55 2.90283 -0.00073 0.00062 -0.00231 -0.00169 2.90115 R56 2.06786 -0.00025 -0.00019 0.00017 -0.00002 2.06784 R57 2.68103 0.00032 0.00046 -0.00066 -0.00019 2.68084 R58 2.67252 -0.00042 0.00012 0.00000 0.00012 2.67263 R59 2.89982 -0.00061 -0.00037 0.00039 0.00002 2.89984 R60 2.06545 -0.00020 -0.00023 0.00035 0.00013 2.06558 R61 2.67842 -0.00010 -0.00011 0.00047 0.00036 2.67878 R62 2.89692 -0.00063 -0.00037 -0.00029 -0.00066 2.89626 R63 2.08004 0.00008 -0.00018 0.00049 0.00031 2.08034 R64 2.68784 -0.00013 0.00015 -0.00073 -0.00058 2.68726 R65 2.06705 -0.00037 -0.00030 0.00023 -0.00007 2.06698 R66 1.83441 -0.00004 0.00023 -0.00037 -0.00014 1.83427 R67 1.84128 0.00015 0.00010 0.00014 0.00024 1.84152 R68 1.84229 0.00008 0.00011 0.00013 0.00024 1.84253 R69 2.53763 -0.00053 0.00031 -0.00089 -0.00058 2.53705 R70 2.29246 0.00003 -0.00004 0.00029 0.00027 2.29274 R71 6.60026 -0.00007 0.00550 -0.00727 -0.00179 6.59847 R72 2.72223 -0.00026 0.00016 0.00009 0.00025 2.72248 R73 4.92772 -0.00017 0.00120 -0.00297 -0.00176 4.92596 R74 2.06661 0.00006 0.00003 -0.00005 -0.00002 2.06659 R75 2.06689 -0.00002 -0.00004 0.00004 0.00000 2.06689 R76 2.05954 -0.00001 -0.00002 0.00003 0.00001 2.05955 A1 2.17646 -0.00037 0.00022 -0.00138 -0.00116 2.17530 A2 2.14293 -0.00015 -0.00039 0.00155 0.00115 2.14408 A3 1.95926 0.00050 0.00019 0.00033 0.00051 1.95976 A4 1.93575 0.00009 -0.00003 -0.00073 -0.00076 1.93500 A5 1.93588 0.00038 0.00079 -0.00025 0.00053 1.93641 A6 1.97494 0.00071 0.00087 -0.00173 -0.00087 1.97407 A7 1.84770 0.00013 -0.00105 0.00060 -0.00045 1.84724 A8 1.92323 -0.00022 -0.00147 -0.00038 -0.00185 1.92138 A9 1.83991 -0.00118 0.00080 0.00280 0.00361 1.84352 A10 1.96979 -0.00009 0.00075 0.00035 0.00109 1.97087 A11 1.85622 -0.00042 0.00025 -0.00177 -0.00151 1.85471 A12 1.93206 0.00082 -0.00136 0.00373 0.00238 1.93444 A13 1.85663 0.00037 0.00005 0.00107 0.00113 1.85776 A14 1.98675 -0.00107 -0.00100 -0.00240 -0.00340 1.98335 A15 1.85178 0.00044 0.00154 -0.00124 0.00030 1.85208 A16 1.93992 0.00030 0.00037 0.00128 0.00163 1.94155 A17 1.89597 -0.00039 -0.00072 -0.00040 -0.00112 1.89485 A18 1.85698 -0.00014 0.00018 -0.00069 -0.00050 1.85648 A19 1.89696 -0.00014 -0.00063 0.00126 0.00064 1.89759 A20 1.95647 0.00017 0.00086 -0.00202 -0.00115 1.95532 A21 1.91658 0.00017 -0.00009 0.00057 0.00047 1.91705 A22 2.13430 0.00009 0.00011 -0.00001 0.00009 2.13439 A23 2.07553 -0.00006 0.00004 -0.00045 -0.00040 2.07513 A24 2.07329 -0.00003 -0.00013 0.00041 0.00028 2.07357 A25 1.99135 -0.00017 0.00121 -0.00034 0.00087 1.99222 A26 2.06834 0.00083 0.00039 -0.00281 -0.00242 2.06592 A27 1.91138 -0.00080 -0.00105 -0.00054 -0.00159 1.90979 A28 1.90211 -0.00002 0.00010 -0.00018 -0.00008 1.90203 A29 2.09612 0.00081 -0.00007 -0.00035 -0.00048 2.09564 A30 2.08892 -0.00030 -0.00085 0.00200 0.00109 2.09001 A31 2.09809 -0.00052 0.00099 -0.00179 -0.00085 2.09723 A32 2.11696 0.00046 0.00045 -0.00021 0.00024 2.11720 A33 1.93088 0.00001 -0.00028 0.00083 0.00054 1.93142 A34 1.92092 0.00015 0.00039 -0.00113 -0.00074 1.92018 A35 1.83102 -0.00012 0.00040 -0.00070 -0.00030 1.83072 A36 1.92840 -0.00003 -0.00002 -0.00001 -0.00004 1.92836 A37 1.92036 0.00002 -0.00025 0.00064 0.00038 1.92075 A38 1.93022 -0.00002 -0.00022 0.00036 0.00014 1.93037 A39 1.90902 0.00010 0.00042 0.00035 0.00076 1.90978 A40 1.93416 -0.00053 -0.00171 -0.00113 -0.00286 1.93130 A41 1.90816 0.00011 0.00069 -0.00099 -0.00026 1.90790 A42 1.91873 0.00021 0.00010 0.00055 0.00066 1.91939 A43 1.87393 -0.00005 0.00052 -0.00049 0.00002 1.87395 A44 1.91881 0.00018 0.00005 0.00173 0.00177 1.92058 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D141 0.99798 -0.00001 -0.00209 0.00037 -0.00172 0.99626 D142 -1.06564 0.00016 -0.00182 0.00221 0.00039 -1.06525 D143 3.11606 0.00022 -0.00241 0.00299 0.00058 3.11664 D144 -1.07585 -0.00041 -0.00317 0.00102 -0.00215 -1.07800 D145 -3.13947 -0.00024 -0.00289 0.00286 -0.00004 -3.13951 D146 1.04223 -0.00019 -0.00348 0.00363 0.00015 1.04238 D147 1.07949 -0.00043 0.00057 -0.00170 -0.00113 1.07836 D148 -0.99652 -0.00022 0.00077 -0.00064 0.00012 -0.99640 D149 -3.08827 -0.00021 0.00148 -0.00231 -0.00082 -3.08909 D150 -1.54880 0.00032 -0.00102 0.00563 0.00460 -1.54419 D151 1.54094 0.00020 -0.00176 0.00068 -0.00108 1.53985 D152 0.79952 0.00011 0.00150 -0.00376 -0.00226 0.79726 D153 0.54162 0.00008 -0.00082 0.00425 0.00343 0.54505 D154 -2.65183 -0.00004 -0.00156 -0.00070 -0.00226 -2.65409 D155 2.88994 -0.00012 0.00170 -0.00514 -0.00344 2.88650 D156 2.62074 0.00023 -0.00120 0.00560 0.00440 2.62513 D157 -0.57272 0.00011 -0.00195 0.00066 -0.00129 -0.57401 D158 -1.31413 0.00002 0.00132 -0.00378 -0.00247 -1.31660 D159 2.92680 0.00007 -0.00121 0.00342 0.00222 2.92902 D160 0.85588 0.00006 -0.00080 0.00247 0.00167 0.85755 D161 -1.20262 -0.00002 -0.00040 0.00051 0.00012 -1.20250 D162 0.90150 0.00017 -0.00088 0.00243 0.00155 0.90305 D163 -1.16942 0.00015 -0.00047 0.00148 0.00101 -1.16841 D164 3.05527 0.00007 -0.00007 -0.00048 -0.00055 3.05472 D165 -1.24371 -0.00005 -0.00133 0.00289 0.00156 -1.24215 D166 2.96856 -0.00007 -0.00092 0.00194 0.00101 2.96957 D167 0.91006 -0.00015 -0.00052 -0.00002 -0.00054 0.90952 D168 -0.97617 -0.00001 0.00056 -0.00055 0.00000 -0.97617 D169 -3.07102 0.00003 0.00091 -0.00156 -0.00065 -3.07167 D170 1.10429 -0.00048 0.00135 -0.00376 -0.00242 1.10187 D171 -2.86428 0.00017 -0.00131 0.00808 0.00677 -2.85752 D172 -0.75297 -0.00014 -0.00150 0.00758 0.00607 -0.74690 D173 1.28605 0.00021 -0.00202 0.01002 0.00800 1.29405 D174 -0.96408 -0.00007 0.00050 -0.00320 -0.00269 -0.96677 D175 1.09534 0.00000 0.00042 -0.00300 -0.00257 1.09276 D176 -3.09691 0.00041 0.00089 -0.00165 -0.00076 -3.09767 D177 1.11071 -0.00020 0.00056 -0.00367 -0.00311 1.10760 D178 -3.11306 -0.00012 0.00048 -0.00347 -0.00299 -3.11605 D179 -1.02213 0.00028 0.00095 -0.00213 -0.00118 -1.02331 D180 3.14114 -0.00008 0.00006 -0.00170 -0.00164 3.13950 D181 -1.08263 0.00000 -0.00002 -0.00150 -0.00152 -1.08415 D182 1.00830 0.00040 0.00045 -0.00015 0.00029 1.00859 D183 -0.72497 -0.00003 -0.00112 0.00342 0.00230 -0.72267 D184 1.43310 -0.00006 -0.00047 0.00099 0.00052 1.43362 D185 -2.80294 0.00005 -0.00108 0.00292 0.00184 -2.80109 D186 -1.02116 -0.00016 0.00173 0.00028 0.00201 -1.01916 D187 1.01762 0.00000 0.00102 0.00068 0.00170 1.01932 D188 3.11424 0.00007 0.00181 -0.00022 0.00158 3.11582 D189 -3.09406 -0.00007 0.00192 -0.00001 0.00191 -3.09215 D190 -1.05528 0.00010 0.00121 0.00039 0.00160 -1.05368 D191 1.04134 0.00017 0.00200 -0.00051 0.00149 1.04283 D192 1.10250 -0.00004 0.00199 -0.00118 0.00081 1.10331 D193 3.14128 0.00013 0.00128 -0.00078 0.00050 -3.14140 D194 -1.04528 0.00020 0.00207 -0.00168 0.00039 -1.04489 D195 -0.75855 -0.00006 -0.00154 0.00579 0.00425 -0.75429 D196 -2.88587 0.00011 -0.00106 0.00680 0.00574 -2.88013 D197 1.32815 0.00016 -0.00108 0.00643 0.00535 1.33349 D198 -0.16444 0.00002 0.00019 -0.00072 -0.00053 -0.16497 D199 3.02702 0.00012 0.00092 0.00406 0.00499 3.03200 D200 -2.62137 0.00003 -0.00025 0.00137 0.00111 -2.62026 D201 -1.69809 0.00039 0.00055 0.00676 0.00729 -1.69080 D202 -2.02577 0.00054 0.00059 0.00748 0.00808 -2.01769 D203 -2.33252 0.00051 -0.00114 0.01128 0.01014 -2.32238 D204 0.73684 0.00005 0.00163 0.00135 0.00295 0.73979 D205 0.40916 0.00020 0.00167 0.00207 0.00374 0.41290 D206 0.10240 0.00017 -0.00006 0.00587 0.00580 0.10821 D207 -1.06670 0.00008 -0.00242 0.00717 0.00475 -1.06195 D208 1.09598 -0.00010 -0.00236 0.00633 0.00397 1.09996 D209 -3.12474 0.00003 -0.00232 0.00668 0.00436 -3.12037 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.228624 0.001800 NO RMS Displacement 0.043339 0.001200 NO Predicted change in Energy=-1.557869D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:27:04 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.716749 -0.025767 1.656450 2 6 0 -3.337700 -1.454682 -0.170381 3 6 0 -4.489109 -0.772054 -0.930162 4 6 0 -4.682342 0.702073 -0.528098 5 6 0 -4.232788 0.945168 0.894062 6 1 0 -5.405328 -1.296783 -0.635207 7 1 0 -4.078274 1.332670 -1.203384 8 1 0 -4.345203 1.940787 1.316093 9 1 0 -3.325596 -2.525799 -0.365410 10 8 0 -3.504921 -1.317636 1.238545 11 8 0 -2.060067 -0.888543 -0.462886 12 8 0 -4.356837 -0.966714 -2.324128 13 1 0 -3.769635 -0.281957 -2.692649 14 8 0 -6.064633 0.988780 -0.707391 15 1 0 -6.195030 1.949291 -0.670017 16 6 0 -3.180775 0.221559 3.044195 17 8 0 -3.628701 -0.493039 4.065996 18 8 0 -2.311622 1.064974 3.217932 19 6 0 -4.736774 -1.413954 3.912454 20 1 0 -5.550258 -0.948221 3.350478 21 1 0 -4.399938 -2.323538 3.413491 22 1 0 -5.062105 -1.632301 4.928589 23 6 0 -0.377890 -0.254970 -1.941755 24 6 0 0.950490 -1.047963 -0.048495 25 6 0 0.965794 -2.344683 -0.863162 26 6 0 -0.489758 -2.679043 -1.277676 27 6 0 -1.327527 -1.401803 -1.585423 28 1 0 0.230964 -0.541294 -2.809864 29 1 0 1.332073 -3.143922 -0.206277 30 1 0 -0.417764 -3.254766 -2.209576 31 1 0 -2.007897 -1.598692 -2.415415 32 1 0 0.274002 -1.210879 0.801288 33 8 0 0.469817 0.061407 -0.833142 34 8 0 2.147537 -0.648278 0.555063 35 8 0 1.755808 -2.240450 -2.034389 36 1 0 2.668067 -2.490115 -1.779690 37 8 0 -1.168976 -3.406871 -0.265247 38 1 0 -0.852585 -4.323541 -0.287501 39 6 0 -1.195404 0.972082 -2.342723 40 8 0 -0.832347 2.106284 -1.722696 41 8 0 -2.081415 0.911693 -3.171826 42 6 0 -1.464924 3.318241 -2.211161 43 1 0 -0.941920 4.133612 -1.712817 44 1 0 -1.351470 3.383271 -3.294306 45 1 0 -2.528888 3.323620 -1.961819 46 6 0 3.768600 1.132768 0.304899 47 6 0 5.184226 0.093953 1.917624 48 6 0 4.850727 -1.298876 1.364715 49 6 0 4.421127 -1.203254 -0.105346 50 6 0 3.250678 -0.224541 -0.250719 51 1 0 4.646797 1.422991 -0.281919 52 1 0 4.018561 -1.712658 1.940088 53 1 0 5.261296 -0.811967 -0.699423 54 1 0 2.948068 -0.124185 -1.297023 55 1 0 5.282231 0.072293 3.007264 56 8 0 4.131901 1.013612 1.673964 57 8 0 6.397661 0.479376 1.301784 58 1 0 6.782015 1.220070 1.797577 59 8 0 5.931398 -2.206931 1.495209 60 1 0 6.738936 -1.712420 1.265054 61 8 0 4.059883 -2.491581 -0.586908 62 1 0 4.736790 -3.108040 -0.251570 63 6 0 2.685980 2.208955 0.220598 64 8 0 2.586272 2.938682 -0.901894 65 8 0 1.876813 2.388651 1.106581 66 6 0 3.563075 2.903861 -1.960282 67 1 0 4.544442 3.226126 -1.601097 68 1 0 3.628201 1.911700 -2.415981 69 1 0 3.200985 3.615854 -2.701741 70 19 0 -0.600299 1.585287 1.222495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391399 0.0581636 0.0567565 Leave Link 202 at Wed Oct 22 23:27:04 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.7456961029 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:27:04 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:27:05 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:27:05 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.004116 0.000930 -0.006369 Rot= 1.000000 0.000048 -0.000088 -0.000162 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= -2771.81952149921 Leave Link 401 at Wed Oct 22 23:27:17 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.99784444519 DIIS: error= 6.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99784444519 IErMin= 1 ErrMin= 6.79D-04 ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=4.16D-03 OVMax= 7.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -2772.00114676346 Delta-E= -0.003302318262 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00114676346 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.402D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.401D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=1.56D-03 DE=-3.30D-03 OVMax= 2.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 1.00D+00 1.04D+00 E= -2772.00112351111 Delta-E= 0.000023252351 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00114676346 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 4.87D-05 IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 Coeff-Com: -0.469D-01 0.650D+00 0.397D+00 Coeff-En: 0.000D+00 0.594D+00 0.406D+00 Coeff: -0.200D-01 0.618D+00 0.402D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.06D-03 DE= 2.33D-05 OVMax= 1.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 1.00D+00 1.07D+00 4.58D-01 E= -2772.00120474071 Delta-E= -0.000081229604 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00120474071 IErMin= 4 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-06 BMatP= 4.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.214D+00 0.212D+00 0.593D+00 Coeff: -0.185D-01 0.214D+00 0.212D+00 0.593D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=2.90D-04 DE=-8.12D-05 OVMax= 5.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 1.07D+00 4.90D-01 7.29D-01 E= -2772.00120736538 Delta-E= -0.000002624674 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00120736538 IErMin= 5 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-07 BMatP= 4.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.554D-01 0.868D-01 0.384D+00 0.480D+00 Coeff: -0.592D-02 0.554D-01 0.868D-01 0.384D+00 0.480D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.23D-04 DE=-2.62D-06 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.17D-07 CP: 1.00D+00 1.07D+00 4.99D-01 8.08D-01 6.37D-01 E= -2772.00120805160 Delta-E= -0.000000686212 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00120805160 IErMin= 6 ErrMin= 7.60D-06 ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 8.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.670D-03 0.205D-01 0.137D+00 0.275D+00 0.567D+00 Coeff: -0.737D-03 0.670D-03 0.205D-01 0.137D+00 0.275D+00 0.567D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=3.57D-05 DE=-6.86D-07 OVMax= 6.27D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.07D+00 5.03D-01 8.20D-01 6.80D-01 CP: 7.40D-01 E= -2772.00120810726 Delta-E= -0.000000055667 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00120810726 IErMin= 7 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 7.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.699D-02-0.135D-03 0.236D-01 0.865D-01 0.303D+00 Coeff-Com: 0.594D+00 Coeff: 0.345D-03-0.699D-02-0.135D-03 0.236D-01 0.865D-01 0.303D+00 Coeff: 0.594D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.09D-05 DE=-5.57D-08 OVMax= 2.53D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.07D+00 5.03D-01 8.25D-01 7.00D-01 CP: 7.63D-01 6.83D-01 E= -2772.00120811309 Delta-E= -0.000000005824 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00120811309 IErMin= 8 ErrMin= 8.15D-07 ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.436D-02-0.213D-02 0.427D-03 0.235D-01 0.121D+00 Coeff-Com: 0.354D+00 0.507D+00 Coeff: 0.283D-03-0.436D-02-0.213D-02 0.427D-03 0.235D-01 0.121D+00 Coeff: 0.354D+00 0.507D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=7.94D-06 DE=-5.82D-09 OVMax= 1.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.07D+00 5.03D-01 8.26D-01 7.01D-01 CP: 7.83D-01 7.74D-01 6.92D-01 E= -2772.00120811417 Delta-E= -0.000000001079 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00120811417 IErMin= 9 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.138D-02-0.123D-02-0.402D-02-0.150D-02 0.187D-01 Coeff-Com: 0.106D+00 0.293D+00 0.591D+00 Coeff: 0.109D-03-0.138D-02-0.123D-02-0.402D-02-0.150D-02 0.187D-01 Coeff: 0.106D+00 0.293D+00 0.591D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=2.31D-06 DE=-1.08D-09 OVMax= 4.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.07D+00 5.03D-01 8.26D-01 7.02D-01 CP: 7.89D-01 7.83D-01 7.68D-01 7.71D-01 E= -2772.00120811440 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00120811440 IErMin=10 ErrMin= 9.43D-08 ErrMax= 9.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.448D-04-0.290D-03-0.207D-02-0.405D-02-0.795D-02 Coeff-Com: 0.286D-02 0.818D-01 0.311D+00 0.619D+00 Coeff: 0.138D-04-0.448D-04-0.290D-03-0.207D-02-0.405D-02-0.795D-02 Coeff: 0.286D-02 0.818D-01 0.311D+00 0.619D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=5.41D-07 DE=-2.35D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2772.00120811 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0072 KE= 2.752200828628D+03 PE=-1.847163043001D+04 EE= 6.951682697166D+03 Leave Link 502 at Wed Oct 22 23:30:11 2014, MaxMem= 1048576000 cpu: 1385.9 (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 Wed Oct 22 23:30:12 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:30:12 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 Wed Oct 22 23:31:07 2014, MaxMem= 1048576000 cpu: 435.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.65054296D+00 1.18150790D+00-6.97126969D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066087 0.000231238 0.000443647 2 6 -0.001134630 -0.000793666 -0.000085296 3 6 -0.000525741 0.000193249 -0.000114643 4 6 -0.000160555 -0.000649737 -0.000309772 5 6 0.000204998 0.000102106 0.000123594 6 1 0.000117397 0.000124847 0.000308669 7 1 0.000168509 -0.000377013 -0.000047228 8 1 -0.000193747 -0.000068206 0.000002338 9 1 0.000242016 0.000336094 0.000111019 10 8 0.000958469 0.000110426 -0.000956091 11 8 -0.000217202 0.000058478 0.000428719 12 8 0.000807342 0.000594331 0.000021239 13 1 -0.000355777 0.000018316 -0.000200050 14 8 0.000338967 0.000011770 0.000027653 15 1 -0.000056295 0.000038848 -0.000074720 16 6 -0.000285786 0.000451458 0.000315586 17 8 0.000112390 0.000021450 -0.000253652 18 8 -0.000536794 -0.000718977 -0.000084645 19 6 0.000171907 -0.000016987 0.000125590 20 1 -0.000014837 -0.000036033 -0.000010463 21 1 -0.000061940 0.000051960 0.000106689 22 1 -0.000038072 0.000039395 -0.000017925 23 6 0.000367936 0.000754183 -0.000624847 24 6 0.000021670 0.000091569 -0.000105549 25 6 0.000092532 0.000252333 -0.000065107 26 6 -0.000899147 0.000167707 0.000489531 27 6 0.000440713 -0.001276479 0.000108882 28 1 -0.000088985 -0.000120409 0.000324569 29 1 0.000083220 0.000193929 -0.000047047 30 1 0.000248001 0.000180458 -0.000081257 31 1 -0.000023881 0.000112098 0.000489545 32 1 -0.000109089 -0.000028173 -0.000114380 33 8 0.000107747 -0.000654010 -0.000080535 34 8 0.000038967 -0.000287330 -0.000062193 35 8 0.000094761 -0.000130481 0.000246808 36 1 0.000128271 0.000330786 -0.000087168 37 8 -0.000167836 0.000625219 -0.000603926 38 1 -0.000059513 -0.000012528 0.000208919 39 6 -0.000696798 -0.000130992 -0.000912688 40 8 0.000490177 0.000054683 -0.000072293 41 8 0.000121547 -0.000030320 0.000945246 42 6 -0.000057549 -0.000345641 -0.000381884 43 1 -0.000024951 0.000005549 -0.000088945 44 1 0.000062956 0.000430234 0.000010270 45 1 0.000192350 -0.000319467 0.000307161 46 6 -0.000318955 0.000140597 0.000533451 47 6 0.000191488 -0.000175692 -0.000103960 48 6 0.000003512 -0.000041553 -0.000236689 49 6 0.000195341 -0.000225058 0.000118605 50 6 0.000052611 0.000353080 -0.000103682 51 1 -0.000050254 0.000178996 0.000009826 52 1 0.000195814 0.000069686 -0.000184588 53 1 0.000038097 -0.000035433 0.000150902 54 1 0.000037735 -0.000315984 0.000339114 55 1 -0.000105518 -0.000019190 -0.000256167 56 8 -0.000046297 0.000120151 -0.000213614 57 8 -0.000179888 -0.000128724 -0.000013120 58 1 0.000019903 0.000015636 0.000062060 59 8 -0.000168381 0.000218552 0.000113721 60 1 -0.000030431 -0.000017262 -0.000034301 61 8 0.000033895 0.000096941 0.000030055 62 1 -0.000127211 -0.000115485 0.000000880 63 6 0.000230666 -0.000685942 -0.000153153 64 8 -0.000309672 0.000388607 0.000037061 65 8 0.000103263 0.000251960 -0.000365799 66 6 -0.000225618 -0.000164032 0.000247337 67 1 0.000062894 -0.000016980 -0.000031927 68 1 0.000089667 0.000047574 0.000040584 69 1 0.000032806 -0.000008314 0.000017859 70 19 0.000304725 0.000481604 0.000332177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276479 RMS 0.000315140 Leave Link 716 at Wed Oct 22 23:31:07 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 0.004238020 RMS 0.000339057 Search for a local minimum. Step number 21 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33906D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 DE= -1.17D-04 DEPred=-1.56D-04 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.1031D+00 4.6948D-01 Trust test= 7.48D-01 RLast= 1.56D-01 DXMaxT set to 6.56D-01 ITU= 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00200 0.00276 0.00477 0.00508 0.00543 Eigenvalues --- 0.00603 0.00705 0.00760 0.00831 0.01154 Eigenvalues --- 0.01246 0.01361 0.01400 0.01467 0.01479 Eigenvalues --- 0.01535 0.01543 0.01544 0.01566 0.01596 Eigenvalues --- 0.01605 0.01683 0.01755 0.01886 0.01957 Eigenvalues --- 0.02017 0.02164 0.02250 0.02303 0.02318 Eigenvalues --- 0.02537 0.02822 0.03062 0.03135 0.03386 Eigenvalues --- 0.03511 0.03603 0.03776 0.03829 0.04186 Eigenvalues --- 0.04230 0.04353 0.04490 0.04620 0.04688 Eigenvalues --- 0.04759 0.04889 0.04931 0.04972 0.05058 Eigenvalues --- 0.05202 0.05322 0.05363 0.05458 0.05561 Eigenvalues --- 0.05687 0.05854 0.05914 0.06093 0.06221 Eigenvalues --- 0.06363 0.06613 0.06624 0.06798 0.06908 Eigenvalues --- 0.07053 0.07112 0.07250 0.07339 0.07410 Eigenvalues --- 0.07669 0.07796 0.08002 0.08843 0.08952 Eigenvalues --- 0.09188 0.09323 0.09716 0.10027 0.10084 Eigenvalues --- 0.10299 0.10422 0.10719 0.10816 0.10854 Eigenvalues --- 0.11209 0.11320 0.12389 0.13224 0.13693 Eigenvalues --- 0.14280 0.14766 0.15319 0.15607 0.15773 Eigenvalues --- 0.15955 0.15993 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16024 0.16043 Eigenvalues --- 0.16082 0.16269 0.16341 0.16399 0.17223 Eigenvalues --- 0.17630 0.18181 0.18717 0.19151 0.19340 Eigenvalues --- 0.19437 0.19888 0.20342 0.20528 0.20717 Eigenvalues --- 0.21157 0.22269 0.22519 0.22884 0.23020 Eigenvalues --- 0.24178 0.24206 0.24514 0.25064 0.25202 Eigenvalues --- 0.25436 0.25718 0.25995 0.26271 0.26812 Eigenvalues --- 0.26899 0.27515 0.27926 0.28352 0.29650 Eigenvalues --- 0.29675 0.31138 0.31169 0.31351 0.31404 Eigenvalues --- 0.31520 0.31593 0.31610 0.31753 0.31780 Eigenvalues --- 0.31804 0.31940 0.32004 0.32083 0.32228 Eigenvalues --- 0.32931 0.33274 0.33881 0.34003 0.34050 Eigenvalues --- 0.34115 0.34136 0.34155 0.34202 0.34339 Eigenvalues --- 0.34403 0.34410 0.34643 0.36436 0.38221 Eigenvalues --- 0.39546 0.40101 0.40922 0.41624 0.41863 Eigenvalues --- 0.42481 0.43073 0.43170 0.43614 0.43783 Eigenvalues --- 0.43868 0.44053 0.44342 0.44828 0.45171 Eigenvalues --- 0.45448 0.46166 0.46293 0.47812 0.54049 Eigenvalues --- 0.54613 0.55344 0.56455 0.57171 0.57604 Eigenvalues --- 0.57728 0.58016 0.58136 0.58242 0.60983 Eigenvalues --- 0.80372 0.97767 0.99959 8.14223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.43796009D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.67D-05 SmlDif= 1.00D-05 RMS Error= 0.5395354641D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84727 0.12782 -0.08679 -0.01891 0.13061 Iteration 1 RMS(Cart)= 0.01219781 RMS(Int)= 0.00003847 Iteration 2 RMS(Cart)= 0.00005584 RMS(Int)= 0.00002603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002603 ITry= 1 IFail=0 DXMaxC= 6.00D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52846 0.00005 0.00001 -0.00033 -0.00033 2.52813 R2 2.59687 0.00019 0.00003 0.00057 0.00059 2.59746 R3 2.84984 -0.00008 0.00015 -0.00060 -0.00045 2.84939 R4 2.90858 -0.00019 0.00005 0.00020 0.00025 2.90883 R5 2.05752 -0.00035 -0.00007 -0.00055 -0.00062 2.05690 R6 2.69365 -0.00050 -0.00050 -0.00045 -0.00096 2.69269 R7 2.69802 0.00018 -0.00007 0.00016 0.00010 2.69812 R8 2.91045 -0.00092 -0.00096 -0.00110 -0.00205 2.90840 R9 2.07164 -0.00007 0.00016 -0.00013 0.00003 2.07167 R10 2.67149 0.00013 0.00049 -0.00111 -0.00063 2.67087 R11 2.85576 0.00028 -0.00007 0.00022 0.00017 2.85592 R12 2.08604 -0.00010 0.00023 -0.00039 -0.00015 2.08589 R13 2.68918 -0.00026 -0.00036 -0.00014 -0.00050 2.68867 R14 2.05451 -0.00004 0.00001 0.00002 0.00004 2.05455 R15 2.71236 0.00004 0.00012 -0.00017 -0.00004 2.71232 R16 1.84140 -0.00013 -0.00041 0.00017 -0.00023 1.84116 R17 1.83311 0.00004 -0.00005 -0.00008 -0.00014 1.83298 R18 2.50370 -0.00011 -0.00013 -0.00009 -0.00022 2.50348 R19 2.31208 -0.00089 -0.00020 -0.00030 -0.00051 2.31158 R20 2.73814 -0.00009 -0.00026 0.00002 -0.00024 2.73790 R21 2.06532 0.00000 0.00005 -0.00012 -0.00006 2.06526 R22 2.06125 -0.00011 0.00003 -0.00008 -0.00005 2.06119 R23 2.05802 -0.00001 -0.00002 0.00003 0.00001 2.05803 R24 2.89320 0.00069 0.00039 0.00047 0.00086 2.89406 R25 2.07552 -0.00028 -0.00012 0.00009 -0.00002 2.07549 R26 2.70417 -0.00008 0.00008 -0.00072 -0.00063 2.70354 R27 2.88749 -0.00003 -0.00006 -0.00009 -0.00016 2.88733 R28 2.89406 -0.00082 -0.00047 -0.00050 -0.00097 2.89309 R29 2.07553 -0.00002 0.00014 0.00000 0.00014 2.07567 R30 2.72371 -0.00037 -0.00034 -0.00033 -0.00068 2.72303 R31 2.64356 -0.00013 -0.00003 0.00019 0.00018 2.64374 R32 2.92892 0.00032 0.00022 0.00058 0.00080 2.92972 R33 2.07392 -0.00014 0.00000 -0.00008 -0.00009 2.07383 R34 2.67699 0.00001 0.00015 -0.00067 -0.00052 2.67647 R35 2.94452 -0.00104 -0.00019 -0.00398 -0.00418 2.94035 R36 2.07447 -0.00001 0.00015 0.00017 0.00032 2.07478 R37 2.68320 -0.00049 -0.00038 -0.00097 -0.00135 2.68185 R38 2.06193 -0.00038 -0.00017 -0.00028 -0.00046 2.06147 R39 2.70287 0.00001 0.00030 -0.00037 -0.00006 2.70281 R40 1.85099 0.00001 -0.00017 0.00007 -0.00009 1.85090 R41 1.83302 -0.00001 -0.00008 -0.00012 -0.00020 1.83282 R42 2.53721 0.00002 0.00075 -0.00044 0.00025 2.53745 R43 2.29590 -0.00073 -0.00045 -0.00003 -0.00048 2.29542 R44 6.92810 0.00047 -0.00672 0.01262 0.00599 6.93409 R45 2.74342 0.00000 -0.00036 0.00055 0.00023 2.74365 R46 5.66900 0.00001 -0.01877 0.02249 0.00364 5.67264 R47 2.05860 -0.00004 0.00007 -0.00016 -0.00009 2.05851 R48 2.06171 0.00002 0.00001 0.00005 0.00005 2.06177 R49 2.06510 -0.00012 0.00003 -0.00021 -0.00018 2.06492 R50 7.44962 -0.00019 -0.02294 0.01747 -0.00550 7.44412 R51 2.93926 0.00005 -0.00036 0.00045 0.00012 2.93938 R52 2.06993 0.00000 0.00017 0.00017 0.00034 2.07027 R53 2.68615 -0.00037 -0.00010 -0.00037 -0.00047 2.68569 R54 2.88909 -0.00023 -0.00022 -0.00080 -0.00101 2.88807 R55 2.90115 -0.00019 -0.00023 -0.00081 -0.00104 2.90011 R56 2.06784 -0.00027 -0.00001 -0.00039 -0.00040 2.06744 R57 2.68084 0.00018 0.00015 -0.00032 -0.00018 2.68065 R58 2.67263 -0.00018 -0.00032 0.00014 -0.00018 2.67246 R59 2.89984 -0.00054 -0.00021 -0.00092 -0.00113 2.89871 R60 2.06558 -0.00028 -0.00002 -0.00034 -0.00036 2.06522 R61 2.67878 -0.00027 -0.00012 -0.00031 -0.00043 2.67834 R62 2.89626 0.00007 0.00024 0.00085 0.00109 2.89735 R63 2.08034 -0.00006 0.00009 -0.00004 0.00004 2.08039 R64 2.68726 0.00004 0.00000 -0.00055 -0.00055 2.68670 R65 2.06698 -0.00036 -0.00008 -0.00059 -0.00067 2.06631 R66 1.83427 0.00005 -0.00008 -0.00005 -0.00014 1.83413 R67 1.84152 -0.00002 -0.00008 -0.00006 -0.00014 1.84138 R68 1.84253 -0.00002 -0.00013 0.00003 -0.00010 1.84243 R69 2.53705 -0.00010 -0.00003 -0.00023 -0.00025 2.53679 R70 2.29274 -0.00024 -0.00006 -0.00003 -0.00011 2.29262 R71 6.59847 -0.00026 0.00215 -0.01457 -0.01240 6.58608 R72 2.72248 -0.00023 -0.00033 -0.00008 -0.00041 2.72207 R73 4.92596 0.00000 0.00174 -0.00406 -0.00235 4.92361 R74 2.06659 0.00004 0.00006 0.00002 0.00008 2.06667 R75 2.06689 -0.00006 -0.00001 -0.00014 -0.00015 2.06674 R76 2.05955 -0.00003 0.00002 -0.00005 -0.00004 2.05951 A1 2.17530 -0.00041 0.00021 -0.00059 -0.00036 2.17494 A2 2.14408 0.00016 0.00001 0.00054 0.00053 2.14462 A3 1.95976 0.00026 -0.00024 -0.00016 -0.00041 1.95935 A4 1.93500 0.00036 0.00059 0.00062 0.00121 1.93621 A5 1.93641 0.00003 0.00005 0.00231 0.00238 1.93879 A6 1.97407 -0.00056 0.00027 0.00011 0.00039 1.97446 A7 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-0.00240 0.00152 -0.00088 2.50316 D106 2.63923 -0.00085 -0.00318 0.00236 -0.00082 2.63842 D107 -1.63452 0.00059 -0.00250 0.00377 0.00127 -1.63325 D108 0.47323 0.00014 -0.00218 0.00464 0.00245 0.47568 D109 0.54049 -0.00078 -0.00293 0.00179 -0.00114 0.53935 D110 2.54992 0.00066 -0.00225 0.00320 0.00095 2.55087 D111 -1.62552 0.00021 -0.00193 0.00407 0.00213 -1.62338 D112 -1.32893 0.00012 0.00439 -0.00247 0.00192 -1.32701 D113 2.79289 -0.00005 0.00374 -0.00343 0.00031 2.79320 D114 0.74191 0.00008 0.00410 -0.00167 0.00243 0.74434 D115 2.27354 -0.00009 0.00035 -0.00540 -0.00502 2.26852 D116 -2.00067 0.00012 0.00017 -0.00362 -0.00343 -2.00410 D117 0.15246 -0.00016 -0.00001 -0.00624 -0.00623 0.14623 D118 3.00241 0.00000 0.00126 0.00387 0.00514 3.00755 D119 -0.11840 0.00005 0.00215 -0.00135 0.00081 -0.11758 D120 2.74781 0.00000 0.00234 -0.00034 0.00199 2.74980 D121 1.25235 -0.00010 -0.00157 -0.00006 -0.00162 1.25073 D122 1.34563 0.00004 0.00013 0.00060 0.00075 1.34638 D123 -1.30940 0.00009 0.00895 -0.00782 0.00101 -1.30839 D124 -2.80485 0.00000 0.00505 -0.00754 -0.00260 -2.80746 D125 -2.71158 0.00014 0.00674 -0.00688 -0.00023 -2.71181 D126 -2.98888 0.00003 0.00415 -0.01159 -0.00745 -2.99633 D127 -0.90193 0.00000 0.00421 -0.01224 -0.00809 -0.91002 D128 1.20039 0.00019 0.00491 -0.01256 -0.00767 1.19271 D129 -2.63734 0.00002 0.00181 -0.00557 -0.00378 -2.64111 D130 -1.06253 -0.00008 -0.00142 -0.00607 -0.00753 -1.07006 D131 -0.83483 -0.00002 -0.00033 -0.00445 -0.00476 -0.83959 D132 -0.62704 -0.00001 -0.00066 -0.00639 -0.00704 -0.63407 D133 0.94777 -0.00012 -0.00389 -0.00689 -0.01079 0.93698 D134 1.17547 -0.00005 -0.00280 -0.00527 -0.00802 1.16745 D135 1.70461 -0.00006 0.00185 -0.00679 -0.00495 1.69967 D136 -3.00377 -0.00016 -0.00138 -0.00729 -0.00870 -3.01247 D137 -2.77607 -0.00010 -0.00029 -0.00567 -0.00593 -2.78200 D138 3.08781 0.00000 -0.00153 0.00498 0.00345 3.09126 D139 1.02630 -0.00001 -0.00132 0.00418 0.00286 1.02916 D140 -1.07500 0.00003 -0.00154 0.00512 0.00359 -1.07141 D141 0.99626 0.00008 -0.00124 0.00476 0.00352 0.99978 D142 -1.06525 0.00006 -0.00103 0.00396 0.00293 -1.06231 D143 3.11664 0.00010 -0.00125 0.00490 0.00366 3.12030 D144 -1.07800 -0.00015 -0.00195 0.00464 0.00269 -1.07531 D145 -3.13951 -0.00017 -0.00174 0.00384 0.00210 -3.13740 D146 1.04238 -0.00013 -0.00197 0.00478 0.00283 1.04520 D147 1.07836 -0.00015 0.00041 -0.00281 -0.00241 1.07594 D148 -0.99640 -0.00016 0.00055 -0.00275 -0.00219 -0.99859 D149 -3.08909 -0.00010 0.00117 -0.00230 -0.00111 -3.09020 D150 -1.54419 -0.00001 0.00011 0.00162 0.00173 -1.54246 D151 1.53985 0.00004 0.00202 0.00588 0.00791 1.54776 D152 0.79726 -0.00005 0.00287 -0.00139 0.00149 0.79874 D153 0.54505 -0.00001 0.00014 0.00117 0.00132 0.54637 D154 -2.65409 0.00003 0.00206 0.00543 0.00750 -2.64659 D155 2.88650 -0.00006 0.00291 -0.00184 0.00108 2.88758 D156 2.62513 0.00002 -0.00014 0.00091 0.00077 2.62590 D157 -0.57401 0.00006 0.00178 0.00517 0.00695 -0.56706 D158 -1.31660 -0.00003 0.00262 -0.00210 0.00052 -1.31608 D159 2.92902 -0.00001 -0.00006 0.00245 0.00239 2.93141 D160 0.85755 0.00000 -0.00002 0.00234 0.00231 0.85987 D161 -1.20250 0.00003 0.00005 0.00207 0.00212 -1.20038 D162 0.90305 0.00011 -0.00022 0.00321 0.00299 0.90604 D163 -1.16841 0.00012 -0.00018 0.00310 0.00291 -1.16550 D164 3.05472 0.00015 -0.00011 0.00283 0.00272 3.05744 D165 -1.24215 -0.00001 -0.00010 0.00293 0.00282 -1.23932 D166 2.96957 -0.00001 -0.00007 0.00281 0.00274 2.97232 D167 0.90952 0.00002 0.00001 0.00255 0.00255 0.91207 D168 -0.97617 -0.00008 0.00007 -0.00115 -0.00107 -0.97724 D169 -3.07167 0.00003 0.00015 -0.00094 -0.00079 -3.07247 D170 1.10187 -0.00004 -0.00032 -0.00076 -0.00107 1.10080 D171 -2.85752 0.00010 -0.00141 0.00587 0.00446 -2.85305 D172 -0.74690 0.00000 -0.00186 0.00642 0.00456 -0.74234 D173 1.29405 -0.00003 -0.00155 0.00578 0.00423 1.29828 D174 -0.96677 0.00004 0.00020 -0.00191 -0.00172 -0.96849 D175 1.09276 0.00005 0.00043 -0.00160 -0.00118 1.09159 D176 -3.09767 0.00013 0.00054 -0.00133 -0.00080 -3.09848 D177 1.10760 0.00001 0.00000 -0.00179 -0.00179 1.10580 D178 -3.11605 0.00003 0.00024 -0.00149 -0.00125 -3.11731 D179 -1.02331 0.00010 0.00034 -0.00122 -0.00088 -1.02418 D180 3.13950 0.00002 0.00043 -0.00198 -0.00155 3.13794 D181 -1.08415 0.00003 0.00067 -0.00168 -0.00101 -1.08517 D182 1.00859 0.00011 0.00077 -0.00141 -0.00064 1.00796 D183 -0.72267 -0.00005 -0.00037 0.00021 -0.00016 -0.72283 D184 1.43362 -0.00003 -0.00045 -0.00059 -0.00104 1.43257 D185 -2.80109 -0.00001 -0.00009 -0.00039 -0.00049 -2.80158 D186 -1.01916 -0.00014 0.00085 -0.00330 -0.00246 -1.02161 D187 1.01932 0.00000 0.00060 -0.00115 -0.00055 1.01877 D188 3.11582 0.00007 0.00112 -0.00099 0.00014 3.11595 D189 -3.09215 -0.00006 0.00083 -0.00277 -0.00195 -3.09410 D190 -1.05368 0.00008 0.00057 -0.00062 -0.00004 -1.05372 D191 1.04283 0.00016 0.00110 -0.00046 0.00064 1.04347 D192 1.10331 -0.00011 0.00074 -0.00329 -0.00256 1.10076 D193 -3.14140 0.00003 0.00049 -0.00114 -0.00065 3.14114 D194 -1.04489 0.00011 0.00101 -0.00098 0.00003 -1.04486 D195 -0.75429 0.00002 -0.00077 0.00539 0.00463 -0.74967 D196 -2.88013 0.00010 -0.00036 0.00557 0.00520 -2.87493 D197 1.33349 0.00002 -0.00066 0.00494 0.00429 1.33778 D198 -0.16497 -0.00002 0.00157 0.00181 0.00337 -0.16160 D199 3.03200 -0.00008 -0.00030 -0.00233 -0.00265 3.02936 D200 -2.62026 0.00005 0.00132 0.00190 0.00325 -2.61700 D201 -1.69080 0.00001 -0.00292 -0.00088 -0.00377 -1.69457 D202 -2.01769 0.00007 -0.00319 -0.00005 -0.00329 -2.02098 D203 -2.32238 0.00007 -0.00447 0.00080 -0.00366 -2.32604 D204 0.73979 0.00007 -0.00142 -0.00130 -0.00268 0.73711 D205 0.41290 0.00012 -0.00169 -0.00047 -0.00220 0.41070 D206 0.10821 0.00012 -0.00297 0.00038 -0.00257 0.10564 D207 -1.06195 -0.00001 -0.00219 0.00201 -0.00017 -1.06212 D208 1.09996 -0.00006 -0.00231 0.00175 -0.00056 1.09940 D209 -3.12037 0.00000 -0.00220 0.00204 -0.00016 -3.12053 Item Value Threshold Converged? Maximum Force 0.004238 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.059959 0.001800 NO RMS Displacement 0.012180 0.001200 NO Predicted change in Energy=-6.130025D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:31:07 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731319 -0.028015 1.651510 2 6 0 -3.338638 -1.454561 -0.175926 3 6 0 -4.489680 -0.776266 -0.940399 4 6 0 -4.691652 0.695105 -0.536689 5 6 0 -4.253309 0.939298 0.888872 6 1 0 -5.404156 -1.307375 -0.651462 7 1 0 -4.083547 1.326911 -1.207069 8 1 0 -4.376932 1.933224 1.311811 9 1 0 -3.320119 -2.525299 -0.370691 10 8 0 -3.507829 -1.317818 1.232280 11 8 0 -2.061812 -0.883418 -0.462416 12 8 0 -4.347119 -0.962231 -2.334202 13 1 0 -3.766226 -0.269053 -2.696601 14 8 0 -6.072980 0.977898 -0.727156 15 1 0 -6.206442 1.938020 -0.692562 16 6 0 -3.197407 0.222188 3.039275 17 8 0 -3.644081 -0.489895 4.063226 18 8 0 -2.327068 1.064410 3.210962 19 6 0 -4.748921 -1.414976 3.912639 20 1 0 -5.561360 -0.956700 3.343139 21 1 0 -4.407287 -2.327897 3.423186 22 1 0 -5.077879 -1.625504 4.929263 23 6 0 -0.373964 -0.249092 -1.935318 24 6 0 0.955206 -1.044661 -0.043222 25 6 0 0.966642 -2.341987 -0.856025 26 6 0 -0.489636 -2.673293 -1.272025 27 6 0 -1.324023 -1.396920 -1.581370 28 1 0 0.232138 -0.532800 -2.806193 29 1 0 1.330966 -3.140056 -0.196711 30 1 0 -0.415466 -3.247194 -2.205076 31 1 0 -2.002864 -1.593696 -2.412323 32 1 0 0.278628 -1.204403 0.807190 33 8 0 0.477555 0.064546 -0.829284 34 8 0 2.154770 -0.648785 0.558067 35 8 0 1.756975 -2.241309 -2.027015 36 1 0 2.670078 -2.487472 -1.772119 37 8 0 -1.175116 -3.398521 -0.262958 38 1 0 -0.861636 -4.316152 -0.282036 39 6 0 -1.193438 0.979087 -2.328441 40 8 0 -0.824630 2.111855 -1.708903 41 8 0 -2.088142 0.919799 -3.147859 42 6 0 -1.466031 3.323041 -2.188039 43 1 0 -0.945477 4.139467 -1.688957 44 1 0 -1.358292 3.394982 -3.271360 45 1 0 -2.528416 3.319556 -1.932427 46 6 0 3.776705 1.132010 0.299726 47 6 0 5.198713 0.096611 1.908912 48 6 0 4.860129 -1.297673 1.364351 49 6 0 4.426985 -1.207121 -0.104367 50 6 0 3.256945 -0.227055 -0.250028 51 1 0 4.652042 1.421025 -0.292273 52 1 0 4.028713 -1.706406 1.944039 53 1 0 5.266752 -0.819611 -0.701523 54 1 0 2.952603 -0.131207 -1.295882 55 1 0 5.302090 0.079786 2.997929 56 8 0 4.146724 1.016989 1.667088 57 8 0 6.409356 0.476990 1.284711 58 1 0 6.799535 1.216591 1.777436 59 8 0 5.938497 -2.207940 1.495988 60 1 0 6.746760 -1.717167 1.260752 61 8 0 4.061648 -2.496057 -0.580314 62 1 0 4.734861 -3.114680 -0.241698 63 6 0 2.694626 2.208133 0.217431 64 8 0 2.587150 2.934989 -0.906047 65 8 0 1.894226 2.396135 1.109550 66 6 0 3.556006 2.892821 -1.971153 67 1 0 4.541198 3.213082 -1.620622 68 1 0 3.614815 1.898702 -2.423243 69 1 0 3.190973 3.603206 -2.712684 70 19 0 -0.580351 1.590782 1.237250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1394365 0.0580171 0.0566378 Leave Link 202 at Wed Oct 22 23:31:07 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.2364385177 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:31:07 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:31:08 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:31:09 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.002976 0.001608 0.001219 Rot= 1.000000 -0.000118 0.000076 0.000094 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= -2771.81962413117 Leave Link 401 at Wed Oct 22 23:31:21 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00063284722 DIIS: error= 3.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00063284722 IErMin= 1 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=3.33D-03 OVMax= 3.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.87D-05 CP: 1.00D+00 E= -2772.00127165099 Delta-E= -0.000638803773 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00127165099 IErMin= 2 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 3.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.104D+01 Coeff: -0.415D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=9.32D-04 DE=-6.39D-04 OVMax= 1.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.04D+00 E= -2772.00126658190 Delta-E= 0.000005069091 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00127165099 IErMin= 2 ErrMin= 6.96D-05 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 9.97D-06 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 Coeff-Com: -0.482D-01 0.657D+00 0.391D+00 Coeff-En: 0.000D+00 0.603D+00 0.397D+00 Coeff: -0.210D-01 0.627D+00 0.394D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=7.55D-04 DE= 5.07D-06 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.06D+00 4.43D-01 E= -2772.00128267756 Delta-E= -0.000016095653 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00128267756 IErMin= 4 ErrMin= 5.43D-05 ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 9.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.231D+00 0.232D+00 0.557D+00 Coeff: -0.204D-01 0.231D+00 0.232D+00 0.557D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.42D-04 DE=-1.61D-05 OVMax= 3.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.07D+00 4.79D-01 6.27D-01 E= -2772.00128355021 Delta-E= -0.000000872651 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00128355021 IErMin= 5 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02 0.657D-01 0.100D+00 0.363D+00 0.479D+00 Coeff: -0.686D-02 0.657D-01 0.100D+00 0.363D+00 0.479D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=6.11D-05 DE=-8.73D-07 OVMax= 1.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.01D-07 CP: 1.00D+00 1.07D+00 4.94D-01 7.01D-01 6.33D-01 E= -2772.00128372067 Delta-E= -0.000000170457 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00128372067 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-09 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-03 0.169D-02 0.187D-01 0.105D+00 0.218D+00 0.656D+00 Coeff: -0.743D-03 0.169D-02 0.187D-01 0.105D+00 0.218D+00 0.656D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.29D-05 DE=-1.70D-07 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.07D+00 4.97D-01 7.18D-01 6.67D-01 CP: 7.61D-01 E= -2772.00128372658 Delta-E= -0.000000005917 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00128372658 IErMin= 7 ErrMin= 7.07D-07 ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 8.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.635D-02-0.580D-03 0.190D-01 0.667D-01 0.339D+00 Coeff-Com: 0.582D+00 Coeff: 0.309D-03-0.635D-02-0.580D-03 0.190D-01 0.667D-01 0.339D+00 Coeff: 0.582D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.54D-08 MaxDP=3.54D-06 DE=-5.92D-09 OVMax= 4.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 1.07D+00 4.97D-01 7.20D-01 6.78D-01 CP: 7.88D-01 6.34D-01 E= -2772.00128372759 Delta-E= -0.000000001010 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00128372759 IErMin= 8 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.367D-02-0.195D-02 0.119D-02 0.167D-01 0.124D+00 Coeff-Com: 0.313D+00 0.550D+00 Coeff: 0.233D-03-0.367D-02-0.195D-02 0.119D-02 0.167D-01 0.124D+00 Coeff: 0.313D+00 0.550D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.66D-06 DE=-1.01D-09 OVMax= 2.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.07D+00 4.97D-01 7.20D-01 6.79D-01 CP: 7.99D-01 6.90D-01 6.70D-01 E= -2772.00128372734 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00128372759 IErMin= 9 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-04-0.127D-02-0.967D-03-0.145D-02 0.151D-02 0.294D-01 Coeff-Com: 0.106D+00 0.325D+00 0.541D+00 Coeff: 0.920D-04-0.127D-02-0.967D-03-0.145D-02 0.151D-02 0.294D-01 Coeff: 0.106D+00 0.325D+00 0.541D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=8.29D-07 DE= 2.47D-10 OVMax= 1.40D-06 SCF Done: E(RB3LYP) = -2772.00128373 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0072 KE= 2.752216977699D+03 PE=-1.846865324378D+04 EE= 6.950198543832D+03 Leave Link 502 at Wed Oct 22 23:33:56 2014, MaxMem= 1048576000 cpu: 1237.1 (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 Wed Oct 22 23:33:56 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:33:56 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 Wed Oct 22 23:34:51 2014, MaxMem= 1048576000 cpu: 434.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.67441503D+00 1.18220628D+00-5.24322817D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111845 0.000074308 0.000002952 2 6 -0.000651432 -0.000302103 0.000247888 3 6 -0.000216045 0.000346126 0.000099219 4 6 -0.000190519 -0.000271840 0.000028328 5 6 0.000181130 0.000112799 0.000067822 6 1 0.000021945 0.000142981 0.000096079 7 1 0.000136749 -0.000170697 0.000055857 8 1 -0.000078282 -0.000075000 -0.000061935 9 1 0.000062158 0.000198836 0.000076277 10 8 0.000291726 -0.000036553 -0.000309404 11 8 0.000221599 -0.000058794 0.000147678 12 8 0.000431245 -0.000167518 -0.000086966 13 1 -0.000155902 -0.000018675 -0.000071534 14 8 0.000150337 -0.000018901 -0.000003265 15 1 -0.000030468 0.000078484 -0.000057107 16 6 0.000013450 0.000053244 0.000165015 17 8 -0.000100183 -0.000096499 -0.000216046 18 8 -0.000076782 -0.000162321 -0.000131386 19 6 0.000152080 0.000098132 0.000123920 20 1 -0.000008900 -0.000015658 -0.000033590 21 1 -0.000009252 0.000014219 0.000023757 22 1 -0.000079055 -0.000010100 -0.000033677 23 6 0.000243486 0.000504868 -0.000978471 24 6 -0.000108388 0.000027307 -0.000368277 25 6 -0.000045975 0.000043600 0.000253195 26 6 -0.000323771 -0.000045285 0.000151497 27 6 0.000028178 -0.000100687 -0.000085207 28 1 -0.000040682 -0.000118025 0.000295786 29 1 0.000066537 -0.000032329 -0.000148127 30 1 0.000163351 -0.000054305 0.000114382 31 1 0.000038707 0.000192654 0.000184181 32 1 -0.000040849 -0.000031038 -0.000065053 33 8 0.000088126 -0.000413362 0.000371477 34 8 -0.000020198 -0.000029212 0.000218595 35 8 0.000028761 -0.000006179 0.000031626 36 1 0.000078447 0.000064293 0.000041692 37 8 0.000164172 0.000174697 -0.000298697 38 1 0.000053180 -0.000104923 0.000165455 39 6 -0.000584808 -0.000417965 -0.000162706 40 8 0.000386371 0.000151542 -0.000507632 41 8 0.000112925 0.000342350 0.000345604 42 6 -0.000060036 -0.000330934 -0.000269141 43 1 0.000028638 -0.000052206 0.000043500 44 1 -0.000013083 0.000326741 0.000012954 45 1 0.000149165 -0.000108631 0.000193198 46 6 -0.000166770 -0.000176951 0.000154924 47 6 0.000221016 -0.000104000 -0.000026297 48 6 -0.000071347 -0.000100082 -0.000220030 49 6 0.000087735 -0.000074463 0.000111642 50 6 0.000268276 0.000115853 -0.000167744 51 1 -0.000095306 0.000111186 0.000038811 52 1 0.000086164 0.000010907 -0.000106797 53 1 -0.000064986 0.000008176 0.000082865 54 1 0.000011491 -0.000113452 0.000157085 55 1 -0.000016740 -0.000029729 -0.000119500 56 8 -0.000173462 0.000168971 -0.000166145 57 8 -0.000110002 -0.000104961 0.000086529 58 1 0.000067766 0.000103499 0.000036225 59 8 -0.000086093 0.000095405 0.000193037 60 1 0.000010376 0.000019983 -0.000077610 61 8 -0.000149031 0.000045501 -0.000097340 62 1 -0.000021703 -0.000029719 0.000002268 63 6 0.000139842 0.000211348 0.000150563 64 8 0.000066027 0.000051666 -0.000183179 65 8 -0.000202783 -0.000176326 -0.000018211 66 6 -0.000177686 -0.000067901 0.000051639 67 1 0.000027102 0.000017011 -0.000009290 68 1 0.000065208 0.000019052 -0.000011760 69 1 0.000044349 -0.000026091 -0.000026019 70 19 -0.000105454 0.000327678 0.000494620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978471 RMS 0.000184698 Leave Link 716 at Wed Oct 22 23:34:51 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 0.000472567 RMS 0.000115107 Search for a local minimum. Step number 22 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11511D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 DE= -7.56D-05 DEPred=-6.13D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.1031D+00 2.0011D-01 Trust test= 1.23D+00 RLast= 6.67D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00202 0.00283 0.00470 0.00487 0.00543 Eigenvalues --- 0.00600 0.00720 0.00761 0.00837 0.01127 Eigenvalues --- 0.01235 0.01355 0.01458 0.01465 0.01486 Eigenvalues --- 0.01506 0.01543 0.01545 0.01550 0.01592 Eigenvalues --- 0.01619 0.01692 0.01755 0.01925 0.01961 Eigenvalues --- 0.02103 0.02179 0.02245 0.02271 0.02323 Eigenvalues --- 0.02549 0.02788 0.03059 0.03127 0.03326 Eigenvalues --- 0.03524 0.03609 0.03785 0.03822 0.04195 Eigenvalues --- 0.04239 0.04347 0.04506 0.04612 0.04659 Eigenvalues --- 0.04768 0.04885 0.04906 0.04976 0.05065 Eigenvalues --- 0.05217 0.05309 0.05366 0.05436 0.05569 Eigenvalues --- 0.05614 0.05840 0.05922 0.06080 0.06248 Eigenvalues --- 0.06362 0.06614 0.06625 0.06804 0.06945 Eigenvalues --- 0.07048 0.07108 0.07248 0.07317 0.07442 Eigenvalues --- 0.07664 0.07800 0.07922 0.08898 0.08947 Eigenvalues --- 0.09187 0.09297 0.09751 0.09881 0.10071 Eigenvalues --- 0.10220 0.10304 0.10745 0.10814 0.10855 Eigenvalues --- 0.11149 0.11302 0.12413 0.13124 0.13549 Eigenvalues --- 0.14307 0.14737 0.15325 0.15575 0.15703 Eigenvalues --- 0.15946 0.15991 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16023 0.16027 Eigenvalues --- 0.16086 0.16204 0.16366 0.16523 0.17249 Eigenvalues --- 0.17668 0.18200 0.18791 0.19125 0.19321 Eigenvalues --- 0.19741 0.20111 0.20509 0.20706 0.20896 Eigenvalues --- 0.21823 0.22354 0.22477 0.22991 0.23349 Eigenvalues --- 0.24186 0.24297 0.24696 0.25205 0.25346 Eigenvalues --- 0.25571 0.25788 0.26007 0.26521 0.26822 Eigenvalues --- 0.27088 0.27452 0.27992 0.28654 0.29626 Eigenvalues --- 0.29869 0.31140 0.31193 0.31368 0.31411 Eigenvalues --- 0.31531 0.31567 0.31605 0.31741 0.31779 Eigenvalues --- 0.31872 0.31903 0.32000 0.32052 0.32124 Eigenvalues --- 0.32382 0.33108 0.33869 0.34005 0.34050 Eigenvalues --- 0.34108 0.34137 0.34149 0.34202 0.34312 Eigenvalues --- 0.34402 0.34410 0.34797 0.36753 0.38172 Eigenvalues --- 0.39900 0.40656 0.41113 0.41552 0.41728 Eigenvalues --- 0.42432 0.42648 0.43305 0.43709 0.43775 Eigenvalues --- 0.43845 0.43967 0.44247 0.44729 0.45206 Eigenvalues --- 0.45457 0.46195 0.46770 0.48137 0.54284 Eigenvalues --- 0.54619 0.55338 0.56516 0.57260 0.57603 Eigenvalues --- 0.57732 0.58099 0.58153 0.58268 0.60931 Eigenvalues --- 0.80577 0.97659 0.99652 8.13103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.52541591D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.78D-04 SmlDif= 1.00D-05 RMS Error= 0.4087978780D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19459 -0.07626 -0.08617 -0.08304 0.05088 Iteration 1 RMS(Cart)= 0.00771340 RMS(Int)= 0.00002750 Iteration 2 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 ITry= 1 IFail=0 DXMaxC= 3.79D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52813 -0.00004 -0.00010 0.00002 -0.00007 2.52806 R2 2.59746 -0.00006 0.00024 0.00040 0.00064 2.59810 R3 2.84939 -0.00013 -0.00004 -0.00062 -0.00066 2.84872 R4 2.90883 -0.00022 -0.00021 -0.00007 -0.00028 2.90855 R5 2.05690 -0.00021 -0.00019 -0.00074 -0.00093 2.05597 R6 2.69269 -0.00035 -0.00016 -0.00104 -0.00119 2.69150 R7 2.69812 0.00033 -0.00008 0.00146 0.00138 2.69950 R8 2.90840 -0.00033 -0.00043 -0.00166 -0.00210 2.90631 R9 2.07167 -0.00006 -0.00004 -0.00020 -0.00024 2.07143 R10 2.67087 0.00020 -0.00033 0.00012 -0.00022 2.67065 R11 2.85592 0.00001 0.00010 0.00007 0.00017 2.85609 R12 2.08589 -0.00006 -0.00006 -0.00038 -0.00044 2.08545 R13 2.68867 -0.00010 -0.00003 -0.00026 -0.00029 2.68838 R14 2.05455 -0.00008 -0.00001 -0.00018 -0.00019 2.05436 R15 2.71232 0.00007 -0.00009 0.00056 0.00047 2.71279 R16 1.84116 -0.00008 0.00003 -0.00004 -0.00001 1.84115 R17 1.83298 0.00008 -0.00003 0.00012 0.00008 1.83306 R18 2.50348 -0.00007 -0.00010 -0.00032 -0.00042 2.50306 R19 2.31158 -0.00018 -0.00009 -0.00024 -0.00032 2.31126 R20 2.73790 -0.00011 0.00000 -0.00035 -0.00035 2.73755 R21 2.06526 0.00001 -0.00003 0.00000 -0.00003 2.06523 R22 2.06119 -0.00002 -0.00004 0.00007 0.00003 2.06122 R23 2.05803 0.00000 0.00000 0.00000 0.00001 2.05804 R24 2.89406 0.00028 -0.00010 0.00148 0.00138 2.89544 R25 2.07549 -0.00023 0.00004 -0.00057 -0.00052 2.07497 R26 2.70354 0.00015 -0.00026 0.00019 -0.00007 2.70347 R27 2.88733 0.00028 0.00000 0.00031 0.00031 2.88764 R28 2.89309 -0.00031 -0.00031 -0.00085 -0.00116 2.89193 R29 2.07567 -0.00002 0.00004 -0.00009 -0.00004 2.07563 R30 2.72303 -0.00022 -0.00013 -0.00061 -0.00075 2.72228 R31 2.64374 -0.00005 -0.00009 0.00033 0.00024 2.64398 R32 2.92972 -0.00005 0.00016 -0.00018 -0.00001 2.92972 R33 2.07383 -0.00005 -0.00003 -0.00013 -0.00016 2.07367 R34 2.67647 0.00001 -0.00013 -0.00029 -0.00042 2.67605 R35 2.94035 0.00015 -0.00122 -0.00050 -0.00171 2.93863 R36 2.07478 -0.00006 0.00005 -0.00006 -0.00001 2.07478 R37 2.68185 -0.00024 -0.00032 -0.00096 -0.00128 2.68058 R38 2.06147 -0.00020 -0.00007 -0.00077 -0.00084 2.06063 R39 2.70281 0.00003 -0.00020 0.00021 0.00002 2.70283 R40 1.85090 0.00006 0.00002 0.00012 0.00013 1.85103 R41 1.83282 0.00011 -0.00005 0.00018 0.00013 1.83295 R42 2.53745 0.00003 -0.00029 0.00002 -0.00023 2.53723 R43 2.29542 -0.00033 -0.00004 -0.00032 -0.00035 2.29506 R44 6.93409 0.00024 0.00254 0.00535 0.00782 6.94191 R45 2.74365 0.00002 0.00011 0.00019 0.00032 2.74396 R46 5.67264 0.00024 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-0.87252 D69 1.64847 -0.00005 -0.00010 0.00051 0.00041 1.64888 D70 -1.93387 0.00019 0.00287 0.01088 0.01375 -1.92012 D71 1.19158 0.00005 0.00149 0.00422 0.00571 1.19729 D72 -2.56553 -0.00007 -0.00022 0.00124 0.00103 -2.56450 D73 0.15453 0.00034 0.00313 0.01083 0.01396 0.16849 D74 -3.00321 0.00020 0.00176 0.00416 0.00591 -2.99729 D75 -0.47713 0.00008 0.00005 0.00118 0.00123 -0.47590 D76 0.99428 -0.00005 -0.00053 -0.00195 -0.00248 0.99180 D77 -1.04984 -0.00002 -0.00079 -0.00298 -0.00376 -1.05361 D78 3.08939 0.00006 -0.00097 -0.00281 -0.00378 3.08561 D79 -1.08947 -0.00011 -0.00070 -0.00142 -0.00211 -1.09158 D80 -3.13359 -0.00008 -0.00096 -0.00245 -0.00340 -3.13699 D81 1.00564 0.00001 -0.00113 -0.00228 -0.00342 1.00222 D82 3.01837 -0.00008 -0.00016 -0.00176 -0.00192 3.01645 D83 0.97425 -0.00005 -0.00042 -0.00279 -0.00320 0.97105 D84 -1.16970 0.00003 -0.00060 -0.00262 -0.00322 -1.17292 D85 0.42818 0.00016 0.00144 0.00136 0.00279 0.43098 D86 -1.63183 0.00009 0.00121 0.00186 0.00307 -1.62875 D87 2.69821 0.00001 0.00054 0.00107 0.00161 2.69982 D88 1.18720 0.00005 0.00053 0.00196 0.00249 1.18969 D89 -3.04051 -0.00001 0.00083 0.00177 0.00259 -3.03791 D90 -1.02181 0.00002 0.00129 0.00197 0.00326 -1.01855 D91 0.61831 -0.00008 -0.00078 -0.00030 -0.00108 0.61723 D92 2.65814 0.00002 -0.00146 0.00002 -0.00143 2.65671 D93 -1.49594 -0.00005 -0.00031 -0.00061 -0.00092 -1.49685 D94 2.65033 -0.00001 -0.00115 0.00058 -0.00057 2.64976 D95 -1.59302 0.00009 -0.00182 0.00090 -0.00092 -1.59394 D96 0.53609 0.00001 -0.00068 0.00027 -0.00041 0.53568 D97 -1.51982 0.00000 -0.00028 0.00032 0.00004 -1.51978 D98 0.52001 0.00010 -0.00096 0.00064 -0.00032 0.51970 D99 2.64912 0.00002 0.00019 0.00001 0.00020 2.64932 D100 1.53894 -0.00003 -0.00207 -0.00191 -0.00398 1.53495 D101 -2.64973 -0.00008 -0.00239 -0.00280 -0.00519 -2.65492 D102 -0.56682 -0.00004 -0.00160 -0.00231 -0.00391 -0.57073 D103 -1.61729 -0.00008 0.00142 0.00077 0.00219 -1.61510 D104 0.39423 0.00014 0.00137 0.00147 0.00284 0.39707 D105 2.50316 0.00003 0.00163 0.00165 0.00328 2.50644 D106 2.63842 -0.00006 0.00219 0.00240 0.00460 2.64301 D107 -1.63325 0.00017 0.00214 0.00311 0.00525 -1.62800 D108 0.47568 0.00005 0.00240 0.00329 0.00569 0.48137 D109 0.53935 -0.00016 0.00191 0.00086 0.00277 0.54212 D110 2.55087 0.00006 0.00185 0.00157 0.00342 2.55429 D111 -1.62338 -0.00005 0.00212 0.00175 0.00386 -1.61952 D112 -1.32701 0.00012 -0.00110 0.00457 0.00347 -1.32354 D113 2.79320 0.00012 -0.00087 0.00460 0.00373 2.79693 D114 0.74434 -0.00004 -0.00051 0.00246 0.00196 0.74630 D115 2.26852 0.00004 -0.00119 0.00028 -0.00090 2.26762 D116 -2.00410 0.00021 -0.00080 0.00015 -0.00065 -2.00475 D117 0.14623 0.00004 -0.00161 -0.00096 -0.00258 0.14365 D118 3.00755 -0.00007 0.00011 -0.00057 -0.00046 3.00708 D119 -0.11758 0.00007 0.00152 0.00620 0.00771 -0.10987 D120 2.74980 -0.00015 -0.00114 -0.00519 -0.00631 2.74349 D121 1.25073 -0.00008 -0.00072 -0.00229 -0.00300 1.24773 D122 1.34638 -0.00019 -0.00071 -0.00408 -0.00479 1.34159 D123 -1.30839 0.00012 -0.00138 -0.00068 -0.00207 -1.31046 D124 -2.80746 0.00019 -0.00096 0.00222 0.00125 -2.80621 D125 -2.71181 0.00008 -0.00096 0.00042 -0.00055 -2.71236 D126 -2.99633 -0.00014 -0.00378 -0.01046 -0.01423 -3.01056 D127 -0.91002 -0.00016 -0.00397 -0.01198 -0.01591 -0.92594 D128 1.19271 0.00000 -0.00398 -0.01056 -0.01453 1.17818 D129 -2.64111 0.00008 -0.00168 -0.00308 -0.00474 -2.64586 D130 -1.07006 0.00005 -0.00141 -0.00035 -0.00175 -1.07182 D131 -0.83959 -0.00002 -0.00121 -0.00174 -0.00295 -0.84254 D132 -0.63407 0.00003 -0.00161 -0.00608 -0.00768 -0.64176 D133 0.93698 0.00000 -0.00134 -0.00335 -0.00469 0.93228 D134 1.16745 -0.00007 -0.00114 -0.00473 -0.00589 1.16156 D135 1.69967 0.00005 -0.00207 -0.00403 -0.00610 1.69357 D136 -3.01247 0.00002 -0.00180 -0.00131 -0.00311 -3.01558 D137 -2.78200 -0.00005 -0.00160 -0.00269 -0.00430 -2.78630 D138 3.09126 -0.00001 0.00075 -0.00251 -0.00177 3.08948 D139 1.02916 0.00000 0.00087 -0.00220 -0.00133 1.02783 D140 -1.07141 0.00003 0.00100 -0.00215 -0.00114 -1.07256 D141 0.99978 0.00001 0.00078 -0.00212 -0.00134 0.99844 D142 -1.06231 0.00002 0.00090 -0.00180 -0.00090 -1.06321 D143 3.12030 0.00005 0.00104 -0.00175 -0.00071 3.11958 D144 -1.07531 -0.00014 0.00049 -0.00363 -0.00314 -1.07845 D145 -3.13740 -0.00014 0.00061 -0.00331 -0.00270 -3.14010 D146 1.04520 -0.00011 0.00075 -0.00326 -0.00252 1.04269 D147 1.07594 -0.00009 -0.00071 -0.00038 -0.00109 1.07485 D148 -0.99859 -0.00009 -0.00053 -0.00008 -0.00060 -0.99920 D149 -3.09020 0.00001 -0.00041 0.00148 0.00108 -3.08912 D150 -1.54246 0.00008 0.00094 0.00537 0.00630 -1.53616 D151 1.54776 -0.00001 0.00141 0.00124 0.00265 1.55041 D152 0.79874 0.00002 -0.00008 0.00283 0.00274 0.80149 D153 0.54637 0.00006 0.00065 0.00532 0.00597 0.55233 D154 -2.64659 -0.00003 0.00112 0.00120 0.00232 -2.64428 D155 2.88758 0.00000 -0.00037 0.00278 0.00241 2.88998 D156 2.62590 0.00007 0.00065 0.00477 0.00542 2.63132 D157 -0.56706 -0.00003 0.00112 0.00065 0.00177 -0.56529 D158 -1.31608 0.00001 -0.00036 0.00223 0.00186 -1.31421 D159 2.93141 -0.00003 0.00092 -0.00104 -0.00012 2.93129 D160 0.85987 0.00000 0.00083 -0.00072 0.00011 0.85998 D161 -1.20038 0.00004 0.00056 -0.00028 0.00028 -1.20010 D162 0.90604 0.00004 0.00092 -0.00075 0.00017 0.90622 D163 -1.16550 0.00007 0.00083 -0.00043 0.00040 -1.16510 D164 3.05744 0.00011 0.00056 0.00001 0.00057 3.05801 D165 -1.23932 -0.00005 0.00086 -0.00144 -0.00057 -1.23990 D166 2.97232 -0.00002 0.00077 -0.00112 -0.00035 2.97197 D167 0.91207 0.00002 0.00051 -0.00068 -0.00018 0.91190 D168 -0.97724 -0.00004 -0.00036 0.00127 0.00090 -0.97634 D169 -3.07247 0.00004 -0.00039 0.00160 0.00121 -3.07125 D170 1.10080 0.00004 -0.00067 0.00209 0.00142 1.10222 D171 -2.85305 0.00001 0.00157 0.00218 0.00375 -2.84930 D172 -0.74234 -0.00002 0.00144 0.00168 0.00312 -0.73922 D173 1.29828 -0.00002 0.00166 0.00108 0.00274 1.30102 D174 -0.96849 0.00003 -0.00052 -0.00042 -0.00094 -0.96943 D175 1.09159 0.00001 -0.00037 -0.00062 -0.00100 1.09059 D176 -3.09848 0.00012 -0.00004 0.00020 0.00016 -3.09831 D177 1.10580 0.00000 -0.00056 -0.00048 -0.00104 1.10476 D178 -3.11731 -0.00001 -0.00042 -0.00068 -0.00110 -3.11840 D179 -1.02418 0.00010 -0.00008 0.00014 0.00006 -1.02412 D180 3.13794 0.00002 -0.00031 -0.00049 -0.00080 3.13714 D181 -1.08517 0.00001 -0.00017 -0.00069 -0.00086 -1.08602 D182 1.00796 0.00012 0.00017 0.00013 0.00030 1.00826 D183 -0.72283 -0.00007 0.00031 -0.00273 -0.00241 -0.72524 D184 1.43257 -0.00004 -0.00008 -0.00256 -0.00264 1.42994 D185 -2.80158 -0.00003 0.00018 -0.00258 -0.00239 -2.80398 D186 -1.02161 -0.00004 -0.00071 0.00219 0.00148 -1.02014 D187 1.01877 0.00000 -0.00023 0.00208 0.00185 1.02062 D188 3.11595 0.00004 -0.00003 0.00315 0.00312 3.11907 D189 -3.09410 -0.00001 -0.00065 0.00276 0.00211 -3.09199 D190 -1.05372 0.00002 -0.00017 0.00264 0.00248 -1.05124 D191 1.04347 0.00007 0.00003 0.00372 0.00375 1.04721 D192 1.10076 0.00004 -0.00103 0.00261 0.00158 1.10233 D193 3.14114 0.00007 -0.00055 0.00250 0.00195 -3.14010 D194 -1.04486 0.00011 -0.00035 0.00357 0.00322 -1.04164 D195 -0.74967 -0.00004 0.00142 0.00150 0.00292 -0.74674 D196 -2.87493 0.00000 0.00177 0.00221 0.00398 -2.87095 D197 1.33778 0.00006 0.00147 0.00202 0.00349 1.34127 D198 -0.16160 -0.00001 0.00042 -0.00128 -0.00087 -0.16247 D199 3.02936 0.00008 -0.00005 0.00270 0.00265 3.03201 D200 -2.61700 -0.00006 0.00060 -0.00047 0.00013 -2.61687 D201 -1.69457 0.00015 0.00024 0.00362 0.00386 -1.69070 D202 -2.02098 0.00018 0.00047 0.00477 0.00525 -2.01573 D203 -2.32604 0.00013 0.00079 0.00400 0.00479 -2.32126 D204 0.73711 0.00001 -0.00016 0.00198 0.00181 0.73892 D205 0.41070 0.00004 0.00007 0.00312 0.00319 0.41390 D206 0.10564 0.00000 0.00038 0.00236 0.00273 0.10837 D207 -1.06212 -0.00003 0.00067 -0.00156 -0.00089 -1.06301 D208 1.09940 -0.00005 0.00049 -0.00173 -0.00124 1.09816 D209 -3.12053 -0.00002 0.00062 -0.00135 -0.00073 -3.12126 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.037945 0.001800 NO RMS Displacement 0.007722 0.001200 NO Predicted change in Energy=-3.541926D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:34:51 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.726681 -0.029808 1.656675 2 6 0 -3.337051 -1.457799 -0.170486 3 6 0 -4.490128 -0.779986 -0.932014 4 6 0 -4.683188 0.692708 -0.533024 5 6 0 -4.247939 0.937416 0.893491 6 1 0 -5.404379 -1.306615 -0.634756 7 1 0 -4.066427 1.316250 -1.202850 8 1 0 -4.373791 1.931117 1.316035 9 1 0 -3.317385 -2.528222 -0.364121 10 8 0 -3.501498 -1.319698 1.237511 11 8 0 -2.060705 -0.885103 -0.459651 12 8 0 -4.356141 -0.971371 -2.325817 13 1 0 -3.774776 -0.282176 -2.694972 14 8 0 -6.061184 0.986218 -0.730137 15 1 0 -6.186363 1.947804 -0.705431 16 6 0 -3.195072 0.219120 3.045172 17 8 0 -3.644378 -0.492776 4.067813 18 8 0 -2.320690 1.056716 3.217722 19 6 0 -4.748124 -1.418290 3.913684 20 1 0 -5.554212 -0.964911 3.331410 21 1 0 -4.401453 -2.335354 3.435616 22 1 0 -5.088322 -1.620409 4.928316 23 6 0 -0.375922 -0.247939 -1.936774 24 6 0 0.952976 -1.043891 -0.045183 25 6 0 0.966545 -2.339766 -0.859112 26 6 0 -0.489409 -2.672463 -1.275121 27 6 0 -1.324890 -1.397059 -1.580932 28 1 0 0.230122 -0.532969 -2.806910 29 1 0 1.333444 -3.137688 -0.201190 30 1 0 -0.412272 -3.243696 -2.209563 31 1 0 -2.006321 -1.592694 -2.409446 32 1 0 0.274717 -1.204786 0.803641 33 8 0 0.476169 0.065259 -0.831106 34 8 0 2.152165 -0.649193 0.557920 35 8 0 1.755311 -2.235418 -2.030567 36 1 0 2.670264 -2.475959 -1.776667 37 8 0 -1.174045 -3.400482 -0.268443 38 1 0 -0.858287 -4.317432 -0.286086 39 6 0 -1.195511 0.980550 -2.329320 40 8 0 -0.813596 2.115067 -1.721290 41 8 0 -2.094826 0.922566 -3.143488 42 6 0 -1.455130 3.325881 -2.201699 43 1 0 -0.935156 4.143014 -1.703287 44 1 0 -1.345603 3.397966 -3.284851 45 1 0 -2.517386 3.321551 -1.946440 46 6 0 3.772166 1.134182 0.303374 47 6 0 5.192248 0.094454 1.911163 48 6 0 4.854776 -1.298362 1.362729 49 6 0 4.424386 -1.203701 -0.105833 50 6 0 3.253682 -0.223914 -0.249226 51 1 0 4.648079 1.424444 -0.287170 52 1 0 4.022479 -1.708515 1.939633 53 1 0 5.265008 -0.813577 -0.699856 54 1 0 2.949207 -0.127541 -1.294562 55 1 0 5.293556 0.074632 3.000034 56 8 0 4.140865 1.016177 1.670427 57 8 0 6.404244 0.475880 1.290421 58 1 0 6.795464 1.212129 1.787479 59 8 0 5.932901 -2.208604 1.494594 60 1 0 6.741363 -1.717773 1.260018 61 8 0 4.059385 -2.490490 -0.587289 62 1 0 4.729609 -3.112027 -0.248019 63 6 0 2.692142 2.211827 0.220832 64 8 0 2.583115 2.935970 -0.904342 65 8 0 1.892073 2.401054 1.112980 66 6 0 3.550580 2.888913 -1.970423 67 1 0 4.536594 3.209560 -1.622414 68 1 0 3.608456 1.893157 -2.418858 69 1 0 3.185780 3.596850 -2.714364 70 19 0 -0.583865 1.607002 1.238317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391835 0.0580832 0.0566925 Leave Link 202 at Wed Oct 22 23:34:51 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.2420875264 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:34:51 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= 668 RedAO= T EigKep= 1.05D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:34:53 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:34:53 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000876 0.001786 0.001140 Rot= 1.000000 -0.000084 -0.000092 -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= -2771.81973387577 Leave Link 401 at Wed Oct 22 23:35:05 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00096542119 DIIS: error= 2.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00096542119 IErMin= 1 ErrMin= 2.95D-04 ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=2.26D-03 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.85D-05 CP: 1.00D+00 E= -2772.00131427003 Delta-E= -0.000348848844 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00131427003 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 1.86D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.105D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=4.57D-04 DE=-3.49D-04 OVMax= 9.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.60D-06 CP: 1.00D+00 1.06D+00 E= -2772.00131289023 Delta-E= 0.000001379805 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00131427003 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.650D+00 0.397D+00 Coeff: -0.474D-01 0.650D+00 0.397D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=3.60D-04 DE= 1.38D-06 OVMax= 7.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.08D+00 4.69D-01 E= -2772.00132004582 Delta-E= -0.000007155591 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00132004582 IErMin= 4 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-07 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.223D+00 0.214D+00 0.582D+00 Coeff: -0.187D-01 0.223D+00 0.214D+00 0.582D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.32D-04 DE=-7.16D-06 OVMax= 1.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 1.00D+00 1.08D+00 5.04D-01 7.19D-01 E= -2772.00132033619 Delta-E= -0.000000290373 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00132033619 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 4.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.717D-01 0.937D-01 0.375D+00 0.466D+00 Coeff: -0.676D-02 0.717D-01 0.937D-01 0.375D+00 0.466D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=4.82D-05 DE=-2.90D-07 OVMax= 5.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.08D+00 5.14D-01 7.91D-01 6.49D-01 E= -2772.00132041270 Delta-E= -0.000000076512 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00132041270 IErMin= 6 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-03 0.319D-02 0.163D-01 0.102D+00 0.221D+00 0.658D+00 Coeff: -0.681D-03 0.319D-02 0.163D-01 0.102D+00 0.221D+00 0.658D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.32D-05 DE=-7.65D-08 OVMax= 1.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.87D-08 CP: 1.00D+00 1.08D+00 5.18D-01 8.07D-01 6.88D-01 CP: 7.43D-01 E= -2772.00132041594 Delta-E= -0.000000003240 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00132041594 IErMin= 7 ErrMin= 7.85D-07 ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 4.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.640D-02-0.899D-03 0.187D-01 0.794D-01 0.395D+00 Coeff-Com: 0.514D+00 Coeff: 0.340D-03-0.640D-02-0.899D-03 0.187D-01 0.794D-01 0.395D+00 Coeff: 0.514D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=6.92D-06 DE=-3.24D-09 OVMax= 1.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.08D+00 5.19D-01 8.08D-01 7.03D-01 CP: 8.03D-01 5.94D-01 E= -2772.00132041689 Delta-E= -0.000000000944 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00132041689 IErMin= 8 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.432D-02-0.268D-02-0.203D-02 0.187D-01 0.154D+00 Coeff-Com: 0.307D+00 0.529D+00 Coeff: 0.292D-03-0.432D-02-0.268D-02-0.203D-02 0.187D-01 0.154D+00 Coeff: 0.307D+00 0.529D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.38D-06 DE=-9.44D-10 OVMax= 5.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.08D+00 5.18D-01 8.10D-01 7.06D-01 CP: 8.17D-01 6.85D-01 6.80D-01 E= -2772.00132041710 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00132041710 IErMin= 9 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-04-0.125D-02-0.120D-02-0.371D-02-0.217D-02 0.223D-01 Coeff-Com: 0.828D-01 0.278D+00 0.625D+00 Coeff: 0.971D-04-0.125D-02-0.120D-02-0.371D-02-0.217D-02 0.223D-01 Coeff: 0.828D-01 0.278D+00 0.625D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=4.41D-07 DE=-2.15D-10 OVMax= 9.69D-07 SCF Done: E(RB3LYP) = -2772.00132042 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0072 KE= 2.752227967671D+03 PE=-1.846867897886D+04 EE= 6.950207603244D+03 Leave Link 502 at Wed Oct 22 23:37:39 2014, MaxMem= 1048576000 cpu: 1225.4 (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 Wed Oct 22 23:37:39 2014, MaxMem= 1048576000 cpu: 3.6 (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 Wed Oct 22 23:37:39 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 Wed Oct 22 23:38:34 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.67728880D+00 1.20027528D+00-5.48433453D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227589 -0.000117966 -0.000173073 2 6 -0.000072834 0.000149941 0.000157426 3 6 -0.000006919 0.000204784 0.000198201 4 6 -0.000155459 0.000086344 -0.000029077 5 6 0.000073357 -0.000032458 -0.000038988 6 1 -0.000102847 0.000018450 -0.000075822 7 1 0.000049971 0.000098470 -0.000001157 8 1 -0.000089108 -0.000024305 -0.000005284 9 1 0.000002187 -0.000104463 -0.000057073 10 8 -0.000032930 0.000237002 0.000170231 11 8 0.000191294 -0.000171462 -0.000075852 12 8 0.000446345 -0.000385947 -0.000172650 13 1 -0.000180445 0.000139729 0.000129145 14 8 0.000149234 0.000010192 0.000032085 15 1 0.000015168 -0.000008218 -0.000040424 16 6 0.000555232 -0.000413459 0.000009429 17 8 -0.000249324 -0.000095078 -0.000079016 18 8 -0.000055603 0.000298620 -0.000072993 19 6 0.000032851 0.000085208 0.000132434 20 1 -0.000022895 -0.000021571 -0.000010636 21 1 0.000001601 0.000010429 0.000021875 22 1 -0.000055582 0.000005996 -0.000012983 23 6 -0.000303977 -0.000062879 -0.000408130 24 6 -0.000212516 -0.000019397 -0.000169122 25 6 -0.000103664 0.000059607 0.000308415 26 6 0.000159181 -0.000215310 0.000007279 27 6 -0.000155522 0.000569174 -0.000133208 28 1 -0.000023457 0.000010206 0.000050108 29 1 0.000012916 -0.000144409 -0.000138982 30 1 -0.000093744 -0.000103359 0.000053748 31 1 -0.000030144 0.000008373 -0.000136111 32 1 0.000071194 0.000044104 0.000013233 33 8 0.000091264 0.000088106 0.000552395 34 8 -0.000090575 0.000266518 0.000194593 35 8 0.000150622 -0.000007021 -0.000193666 36 1 -0.000040860 -0.000105176 0.000056858 37 8 -0.000010768 -0.000096380 -0.000004523 38 1 0.000110454 0.000007500 0.000052248 39 6 0.000486582 -0.000403677 -0.000643599 40 8 0.000009437 0.000395980 -0.000257987 41 8 -0.000363866 -0.000003812 0.000429969 42 6 0.000203257 -0.000332586 -0.000175332 43 1 0.000060572 -0.000068333 0.000156707 44 1 -0.000146103 0.000214410 -0.000015953 45 1 0.000035142 -0.000004233 0.000088311 46 6 0.000205060 -0.000035451 -0.000060922 47 6 0.000212221 0.000032224 0.000053415 48 6 -0.000033471 -0.000146126 -0.000125354 49 6 -0.000010955 0.000092015 0.000065274 50 6 0.000231056 -0.000096545 -0.000071769 51 1 -0.000005503 0.000034051 0.000027320 52 1 -0.000030015 -0.000048928 0.000012632 53 1 -0.000046591 -0.000017601 -0.000052532 54 1 -0.000056101 0.000040567 -0.000070129 55 1 0.000012916 -0.000031233 0.000060602 56 8 -0.000063807 0.000094280 -0.000014662 57 8 -0.000059883 0.000030510 0.000082548 58 1 0.000004734 0.000058390 -0.000027950 59 8 0.000011858 0.000015733 0.000161793 60 1 -0.000016145 0.000012957 -0.000044344 61 8 -0.000021829 -0.000063655 -0.000042090 62 1 0.000004522 0.000054207 -0.000012751 63 6 -0.000365855 -0.000186508 -0.000024467 64 8 0.000271288 0.000015879 -0.000078938 65 8 -0.000157654 0.000019705 0.000131430 66 6 -0.000037744 0.000051111 -0.000024733 67 1 -0.000004597 0.000030368 0.000012822 68 1 0.000004228 -0.000001308 -0.000017419 69 1 -0.000011724 -0.000020033 -0.000023331 70 19 -0.000117138 -0.000002254 0.000390512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643599 RMS 0.000162885 Leave Link 716 at Wed Oct 22 23:38:34 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 0.000451519 RMS 0.000102210 Search for a local minimum. Step number 23 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10221D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 23 DE= -3.67D-05 DEPred=-3.54D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.1031D+00 2.3504D-01 Trust test= 1.04D+00 RLast= 7.83D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00184 0.00273 0.00453 0.00480 0.00543 Eigenvalues --- 0.00598 0.00710 0.00787 0.00828 0.01040 Eigenvalues --- 0.01211 0.01332 0.01409 0.01479 0.01488 Eigenvalues --- 0.01505 0.01543 0.01544 0.01549 0.01591 Eigenvalues --- 0.01614 0.01692 0.01760 0.01889 0.01952 Eigenvalues --- 0.02094 0.02170 0.02251 0.02290 0.02354 Eigenvalues --- 0.02609 0.02836 0.03034 0.03119 0.03325 Eigenvalues --- 0.03509 0.03618 0.03786 0.03867 0.04193 Eigenvalues --- 0.04271 0.04345 0.04504 0.04573 0.04648 Eigenvalues --- 0.04773 0.04900 0.04909 0.04975 0.05089 Eigenvalues --- 0.05211 0.05292 0.05367 0.05521 0.05575 Eigenvalues --- 0.05751 0.05855 0.05938 0.06077 0.06243 Eigenvalues --- 0.06374 0.06594 0.06622 0.06832 0.06924 Eigenvalues --- 0.07043 0.07098 0.07246 0.07344 0.07534 Eigenvalues --- 0.07665 0.07828 0.07933 0.08878 0.08938 Eigenvalues --- 0.09194 0.09255 0.09753 0.09817 0.10067 Eigenvalues --- 0.10174 0.10307 0.10790 0.10814 0.10851 Eigenvalues --- 0.11110 0.11281 0.12483 0.13019 0.13478 Eigenvalues --- 0.14318 0.14785 0.15326 0.15511 0.15684 Eigenvalues --- 0.15943 0.15986 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16025 0.16031 Eigenvalues --- 0.16107 0.16221 0.16479 0.16802 0.17248 Eigenvalues --- 0.17684 0.18203 0.18804 0.19222 0.19528 Eigenvalues --- 0.19714 0.20109 0.20509 0.20689 0.20862 Eigenvalues --- 0.21733 0.22386 0.22438 0.23035 0.23237 Eigenvalues --- 0.24186 0.24295 0.24726 0.25206 0.25273 Eigenvalues --- 0.25642 0.25743 0.26040 0.26582 0.26819 Eigenvalues --- 0.27019 0.27443 0.28409 0.28514 0.29676 Eigenvalues --- 0.30274 0.31149 0.31262 0.31361 0.31425 Eigenvalues --- 0.31527 0.31587 0.31621 0.31742 0.31779 Eigenvalues --- 0.31842 0.31978 0.32012 0.32058 0.32209 Eigenvalues --- 0.32480 0.33500 0.33888 0.34022 0.34049 Eigenvalues --- 0.34102 0.34137 0.34149 0.34201 0.34317 Eigenvalues --- 0.34402 0.34410 0.34758 0.37244 0.38448 Eigenvalues --- 0.39986 0.40746 0.41196 0.41691 0.41796 Eigenvalues --- 0.42562 0.43119 0.43536 0.43766 0.43792 Eigenvalues --- 0.43888 0.44231 0.44689 0.45202 0.45394 Eigenvalues --- 0.45976 0.46581 0.48298 0.48780 0.54322 Eigenvalues --- 0.54655 0.55550 0.56574 0.57238 0.57617 Eigenvalues --- 0.57735 0.58084 0.58161 0.58249 0.61826 Eigenvalues --- 0.80631 0.97895 0.99684 8.16095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.28632387D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.43D-04 SmlDif= 1.00D-05 RMS Error= 0.2891366465D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01369 0.16638 -0.15958 -0.02688 0.00638 Iteration 1 RMS(Cart)= 0.00547568 RMS(Int)= 0.00001661 Iteration 2 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 ITry= 1 IFail=0 DXMaxC= 3.11D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52806 0.00005 -0.00008 0.00000 -0.00008 2.52797 R2 2.59810 -0.00025 0.00013 -0.00006 0.00007 2.59817 R3 2.84872 0.00007 -0.00008 -0.00004 -0.00012 2.84860 R4 2.90855 -0.00016 0.00004 -0.00002 0.00002 2.90857 R5 2.05597 0.00011 -0.00013 0.00020 0.00006 2.05603 R6 2.69150 0.00003 -0.00017 -0.00056 -0.00074 2.69076 R7 2.69950 -0.00010 0.00005 0.00045 0.00050 2.70000 R8 2.90631 0.00006 -0.00041 -0.00009 -0.00050 2.90580 R9 2.07143 0.00006 0.00000 0.00013 0.00013 2.07156 R10 2.67065 0.00009 -0.00013 -0.00007 -0.00020 2.67045 R11 2.85609 -0.00005 0.00004 -0.00001 0.00003 2.85612 R12 2.08545 0.00008 -0.00004 0.00002 -0.00002 2.08542 R13 2.68838 -0.00016 -0.00009 -0.00032 -0.00041 2.68796 R14 2.05436 -0.00001 0.00000 -0.00005 -0.00005 2.05430 R15 2.71279 -0.00009 0.00001 -0.00010 -0.00009 2.71270 R16 1.84115 -0.00006 -0.00004 -0.00002 -0.00006 1.84109 R17 1.83306 -0.00001 -0.00002 -0.00007 -0.00009 1.83297 R18 2.50306 0.00016 -0.00004 -0.00002 -0.00007 2.50299 R19 2.31126 0.00016 -0.00009 0.00007 -0.00002 2.31124 R20 2.73755 -0.00003 -0.00004 -0.00033 -0.00037 2.73719 R21 2.06523 0.00001 -0.00001 0.00002 0.00000 2.06523 R22 2.06122 -0.00001 -0.00001 0.00003 0.00002 2.06124 R23 2.05804 0.00001 0.00000 0.00003 0.00004 2.05807 R24 2.89544 -0.00031 0.00013 -0.00005 0.00008 2.89552 R25 2.07497 -0.00006 -0.00001 -0.00016 -0.00016 2.07481 R26 2.70347 0.00036 -0.00015 0.00084 0.00069 2.70416 R27 2.88764 -0.00018 -0.00003 -0.00025 -0.00028 2.88736 R28 2.89193 0.00024 -0.00017 0.00005 -0.00012 2.89181 R29 2.07563 -0.00004 0.00003 0.00007 0.00010 2.07572 R30 2.72228 -0.00008 -0.00014 -0.00026 -0.00040 2.72188 R31 2.64398 0.00016 0.00003 0.00032 0.00035 2.64432 R32 2.92972 0.00003 0.00017 0.00010 0.00026 2.92998 R33 2.07367 0.00002 -0.00002 0.00008 0.00006 2.07373 R34 2.67605 0.00017 -0.00010 0.00022 0.00011 2.67616 R35 2.93863 0.00040 -0.00086 0.00046 -0.00040 2.93824 R36 2.07478 0.00000 0.00006 0.00011 0.00017 2.07495 R37 2.68058 0.00003 -0.00028 -0.00049 -0.00077 2.67981 R38 2.06063 0.00012 -0.00010 0.00009 -0.00001 2.06062 R39 2.70283 0.00018 -0.00003 0.00030 0.00026 2.70309 R40 1.85103 0.00000 -0.00001 -0.00001 -0.00002 1.85101 R41 1.83295 0.00003 -0.00003 -0.00001 -0.00004 1.83290 R42 2.53723 0.00021 0.00002 0.00001 0.00006 2.53728 R43 2.29506 -0.00002 -0.00009 0.00000 -0.00010 2.29497 R44 6.94191 0.00011 0.00115 0.00406 0.00517 6.94708 R45 2.74396 -0.00011 0.00005 -0.00015 -0.00009 2.74388 R46 5.69124 0.00027 0.00111 0.01764 0.01880 5.71004 R47 2.05841 0.00005 -0.00002 0.00006 0.00004 2.05845 R48 2.06180 0.00001 0.00001 0.00010 0.00011 2.06191 R49 2.06453 -0.00001 -0.00004 -0.00017 -0.00021 2.06432 R50 7.45122 -0.00011 -0.00079 0.01228 0.01148 7.46269 R51 2.93888 0.00000 -0.00001 -0.00036 -0.00037 2.93851 R52 2.07028 -0.00001 0.00007 0.00018 0.00025 2.07053 R53 2.68494 0.00003 -0.00010 -0.00024 -0.00034 2.68460 R54 2.88738 0.00008 -0.00020 -0.00017 -0.00037 2.88701 R55 2.89973 0.00017 -0.00022 0.00008 -0.00014 2.89960 R56 2.06689 0.00006 -0.00008 0.00008 -0.00001 2.06688 R57 2.68110 0.00010 -0.00002 0.00023 0.00021 2.68132 R58 2.67230 -0.00004 -0.00003 -0.00030 -0.00033 2.67197 R59 2.89743 0.00009 -0.00023 -0.00005 -0.00028 2.89715 R60 2.06470 0.00004 -0.00008 0.00009 0.00001 2.06472 R61 2.67800 -0.00001 -0.00008 -0.00005 -0.00013 2.67787 R62 2.89757 -0.00004 0.00018 0.00022 0.00040 2.89797 R63 2.08016 -0.00001 0.00001 0.00006 0.00007 2.08023 R64 2.68637 0.00004 -0.00011 -0.00007 -0.00018 2.68619 R65 2.06553 0.00009 -0.00014 0.00011 -0.00003 2.06550 R66 1.83428 0.00003 -0.00002 -0.00002 -0.00004 1.83424 R67 1.84144 0.00001 -0.00002 0.00001 -0.00001 1.84143 R68 1.84247 -0.00004 -0.00001 -0.00009 -0.00010 1.84237 R69 2.53694 0.00014 -0.00005 0.00019 0.00014 2.53708 R70 2.29261 0.00014 -0.00002 0.00013 0.00012 2.29273 R71 6.58247 0.00000 -0.00217 -0.00492 -0.00710 6.57536 R72 2.72195 0.00000 -0.00007 -0.00018 -0.00025 2.72170 R73 4.91928 -0.00011 -0.00048 -0.00197 -0.00244 4.91684 R74 2.06677 0.00001 0.00002 0.00006 0.00008 2.06685 R75 2.06662 0.00001 -0.00003 -0.00001 -0.00003 2.06658 R76 2.05946 0.00001 -0.00001 0.00003 0.00002 2.05948 A1 2.17513 0.00011 -0.00008 0.00016 0.00007 2.17520 A2 2.14536 -0.00004 0.00012 0.00014 0.00026 2.14562 A3 1.95841 -0.00008 -0.00007 -0.00032 -0.00039 1.95802 A4 1.93774 0.00003 0.00023 0.00031 0.00053 1.93827 A5 1.93898 0.00010 0.00046 0.00091 0.00137 1.94035 A6 1.97432 -0.00045 0.00006 -0.00099 -0.00092 1.97340 A7 1.84775 -0.00001 0.00004 0.00012 0.00015 1.84790 A8 1.92012 0.00013 -0.00027 -0.00040 -0.00067 1.91944 A9 1.83838 0.00024 -0.00055 0.00012 -0.00043 1.83794 A10 1.96859 0.00007 -0.00007 -0.00012 -0.00019 1.96840 A11 1.85365 0.00007 -0.00016 0.00055 0.00039 1.85404 A12 1.93618 -0.00029 0.00015 -0.00089 -0.00074 1.93544 A13 1.85980 -0.00004 0.00032 0.00057 0.00089 1.86069 A14 1.97952 0.00016 -0.00073 0.00009 -0.00065 1.97887 A15 1.85612 0.00004 0.00058 -0.00009 0.00049 1.85661 A16 1.94309 -0.00015 0.00033 0.00002 0.00035 1.94344 A17 1.88960 0.00010 -0.00061 -0.00027 -0.00087 1.88872 A18 1.85793 0.00003 0.00010 0.00051 0.00061 1.85854 A19 1.89700 -0.00005 -0.00008 -0.00051 -0.00059 1.89641 A20 1.95661 0.00011 0.00014 0.00011 0.00024 1.95686 A21 1.91843 -0.00004 0.00010 0.00015 0.00025 1.91868 A22 2.13364 0.00005 -0.00004 0.00011 0.00007 2.13371 A23 2.07630 0.00000 0.00008 0.00021 0.00029 2.07659 A24 2.07318 -0.00005 -0.00004 -0.00032 -0.00036 2.07282 A25 1.99465 -0.00010 0.00039 0.00009 0.00048 1.99512 A26 2.06361 0.00019 -0.00049 -0.00048 -0.00097 2.06264 A27 1.91183 -0.00029 0.00012 -0.00077 -0.00065 1.91118 A28 1.90286 -0.00002 0.00007 0.00001 0.00008 1.90294 A29 2.09757 0.00008 0.00035 0.00005 0.00039 2.09797 A30 2.08880 -0.00019 -0.00017 -0.00001 -0.00018 2.08862 A31 2.09630 0.00011 -0.00020 0.00002 -0.00019 2.09612 A32 2.11727 0.00030 0.00008 0.00042 0.00050 2.11777 A33 1.93224 0.00004 0.00010 0.00036 0.00046 1.93269 A34 1.91944 -0.00002 -0.00003 -0.00037 -0.00041 1.91903 A35 1.83118 0.00005 -0.00004 0.00025 0.00022 1.83139 A36 1.92804 -0.00001 -0.00001 -0.00015 -0.00016 1.92789 A37 1.92087 -0.00004 0.00002 -0.00008 -0.00006 1.92081 A38 1.93006 -0.00001 -0.00004 0.00001 -0.00003 1.93003 A39 1.90837 0.00011 -0.00009 0.00023 0.00014 1.90851 A40 1.93220 -0.00009 0.00029 -0.00122 -0.00093 1.93128 A41 1.90754 -0.00016 -0.00027 0.00002 -0.00025 1.90729 A42 1.91829 0.00002 -0.00007 0.00030 0.00024 1.91853 A43 1.87670 0.00005 0.00025 0.00112 0.00136 1.87806 A44 1.91984 0.00007 -0.00011 -0.00038 -0.00049 1.91934 A45 1.86759 -0.00007 0.00004 0.00011 0.00015 1.86774 A46 1.94415 0.00014 -0.00007 0.00010 0.00003 1.94419 A47 2.04940 0.00013 -0.00027 0.00006 -0.00021 2.04919 A48 1.90711 -0.00001 0.00004 -0.00009 -0.00005 1.90706 A49 1.81056 -0.00003 0.00019 -0.00043 -0.00024 1.81032 A50 1.87722 -0.00018 0.00010 0.00019 0.00029 1.87751 A51 1.89242 -0.00007 0.00017 -0.00041 -0.00023 1.89218 A52 1.87530 0.00009 -0.00037 0.00099 0.00062 1.87592 A53 1.96332 0.00011 -0.00003 0.00018 0.00015 1.96346 A54 1.89530 -0.00003 0.00026 -0.00008 0.00017 1.89547 A55 1.89328 0.00000 -0.00020 0.00010 -0.00011 1.89318 A56 1.94263 -0.00010 0.00019 -0.00078 -0.00060 1.94204 A57 1.96202 -0.00012 0.00012 -0.00056 -0.00044 1.96158 A58 1.84840 0.00010 -0.00045 0.00021 -0.00025 1.84815 A59 1.95301 -0.00012 0.00063 -0.00047 0.00016 1.95317 A60 1.87244 0.00000 -0.00024 0.00114 0.00090 1.87334 A61 1.87673 0.00021 -0.00050 -0.00010 -0.00060 1.87613 A62 1.95076 -0.00007 0.00043 -0.00015 0.00028 1.95104 A63 1.80431 -0.00029 0.00003 -0.00031 -0.00028 1.80403 A64 1.99794 0.00007 0.00015 -0.00111 -0.00095 1.99699 A65 1.91467 0.00009 -0.00047 0.00048 0.00002 1.91469 A66 1.90501 0.00016 0.00023 -0.00002 0.00021 1.90522 A67 1.92318 -0.00003 0.00010 0.00017 0.00027 1.92345 A68 1.91561 -0.00002 -0.00003 0.00074 0.00071 1.91632 A69 2.03782 -0.00005 0.00016 -0.00029 -0.00013 2.03769 A70 2.09521 0.00000 -0.00007 -0.00012 -0.00019 2.09502 A71 1.86268 -0.00014 0.00034 -0.00018 0.00016 1.86285 A72 1.89142 -0.00006 0.00029 -0.00004 0.00024 1.89166 A73 1.99372 -0.00002 -0.00013 -0.00081 -0.00095 1.99277 A74 2.13057 0.00016 0.00005 0.00083 0.00086 2.13143 A75 1.36771 -0.00003 0.00046 -0.00028 0.00018 1.36789 A76 2.15863 -0.00013 0.00008 -0.00004 0.00008 2.15872 A77 2.46945 -0.00035 -0.00117 -0.00649 -0.00765 2.46180 A78 2.01430 0.00015 -0.00041 0.00047 0.00003 2.01433 A79 1.83719 -0.00011 0.00023 -0.00101 -0.00076 1.83643 A80 1.91686 0.00021 0.00011 0.00069 0.00079 1.91765 A81 1.92727 -0.00004 -0.00039 0.00024 -0.00016 1.92712 A82 1.93560 0.00001 -0.00029 -0.00046 -0.00074 1.93486 A83 1.93929 -0.00004 0.00010 0.00001 0.00011 1.93940 A84 1.39219 -0.00015 -0.00030 -0.00072 -0.00103 1.39116 A85 1.90691 -0.00002 0.00022 0.00050 0.00071 1.90762 A86 2.63156 0.00035 0.00086 0.00346 0.00433 2.63589 A87 1.58007 -0.00021 -0.00069 -0.00312 -0.00380 1.57627 A88 1.88219 0.00006 -0.00008 0.00049 0.00041 1.88260 A89 1.93464 0.00003 0.00004 -0.00012 -0.00009 1.93455 A90 1.94020 -0.00006 0.00020 -0.00018 0.00002 1.94022 A91 1.91047 -0.00002 -0.00001 0.00021 0.00020 1.91067 A92 1.92747 0.00002 -0.00020 -0.00037 -0.00057 1.92690 A93 1.86919 -0.00002 0.00005 -0.00003 0.00002 1.86921 A94 1.93878 -0.00002 -0.00001 -0.00023 -0.00024 1.93854 A95 1.94557 -0.00006 0.00006 0.00009 0.00014 1.94572 A96 1.85087 0.00012 -0.00009 -0.00028 -0.00037 1.85051 A97 1.82279 0.00004 -0.00010 0.00029 0.00018 1.82297 A98 1.94175 -0.00002 0.00009 0.00038 0.00047 1.94222 A99 1.96645 -0.00007 0.00006 -0.00024 -0.00018 1.96627 A100 1.92626 0.00001 -0.00019 -0.00001 -0.00020 1.92606 A101 1.89606 0.00001 0.00003 -0.00017 -0.00015 1.89591 A102 1.96323 -0.00006 0.00005 -0.00058 -0.00053 1.96270 A103 1.89134 -0.00002 0.00009 0.00012 0.00021 1.89155 A104 1.92019 0.00008 0.00002 0.00060 0.00062 1.92082 A105 1.86427 -0.00001 0.00001 0.00006 0.00007 1.86434 A106 1.92127 0.00002 -0.00009 0.00010 0.00001 1.92128 A107 1.90116 0.00005 -0.00014 0.00026 0.00013 1.90129 A108 1.91833 0.00000 0.00012 0.00026 0.00038 1.91871 A109 1.88192 -0.00005 0.00019 -0.00020 -0.00001 1.88191 A110 1.92912 0.00001 -0.00021 -0.00012 -0.00033 1.92879 A111 1.91147 -0.00002 0.00012 -0.00030 -0.00019 1.91128 A112 1.89220 -0.00014 0.00026 -0.00090 -0.00064 1.89156 A113 1.92329 0.00014 -0.00015 0.00064 0.00049 1.92378 A114 1.92985 -0.00001 -0.00016 -0.00013 -0.00030 1.92955 A115 1.84444 0.00000 0.00016 -0.00003 0.00014 1.84457 A116 1.93445 0.00003 0.00017 0.00042 0.00059 1.93505 A117 1.93741 -0.00002 -0.00026 -0.00001 -0.00027 1.93714 A118 1.99272 -0.00001 0.00004 -0.00006 -0.00001 1.99271 A119 1.90206 0.00005 -0.00006 -0.00020 -0.00027 1.90180 A120 1.86007 -0.00005 0.00007 0.00032 0.00039 1.86046 A121 1.85739 -0.00006 0.00033 0.00006 0.00039 1.85779 A122 2.07501 -0.00008 0.00033 0.00003 0.00036 2.07537 A123 2.13700 0.00000 0.00006 0.00019 0.00025 2.13725 A124 2.12533 0.00014 0.00005 0.00213 0.00219 2.12752 A125 2.06990 0.00008 -0.00035 -0.00009 -0.00044 2.06946 A126 1.83599 0.00000 -0.00038 -0.00150 -0.00189 1.83411 A127 2.15095 0.00029 -0.00041 -0.00004 -0.00045 2.15050 A128 1.93955 -0.00002 0.00006 -0.00009 -0.00003 1.93952 A129 1.94850 0.00003 0.00001 0.00014 0.00015 1.94865 A130 1.83297 0.00000 0.00002 0.00003 0.00004 1.83302 A131 1.92806 0.00002 -0.00011 -0.00006 -0.00017 1.92790 A132 1.90556 0.00000 -0.00003 -0.00001 -0.00005 1.90551 A133 1.90633 -0.00003 0.00006 -0.00001 0.00006 1.90639 A134 0.62708 0.00005 -0.00006 -0.00078 -0.00084 0.62624 A135 1.47316 -0.00006 -0.00024 0.00000 -0.00024 1.47292 A136 1.73516 -0.00003 0.00004 0.00110 0.00114 1.73629 A137 1.32368 -0.00011 -0.00038 -0.00268 -0.00304 1.32064 A138 1.54457 -0.00007 -0.00019 -0.00125 -0.00142 1.54315 A139 1.44777 -0.00009 0.00012 -0.00199 -0.00187 1.44589 A140 1.60599 -0.00005 0.00016 -0.00037 -0.00021 1.60578 D1 0.02689 -0.00006 -0.00091 -0.00120 -0.00211 0.02478 D2 -3.12707 0.00000 -0.00042 -0.00179 -0.00221 -3.12928 D3 3.06131 -0.00017 -0.00134 -0.00162 -0.00296 3.05835 D4 -0.09265 -0.00011 -0.00085 -0.00221 -0.00306 -0.09571 D5 0.42752 -0.00008 -0.00047 -0.00062 -0.00109 0.42643 D6 -2.61694 0.00002 -0.00009 -0.00026 -0.00035 -2.61728 D7 2.19421 -0.00015 -0.00112 -0.00259 -0.00370 2.19050 D8 -0.98173 0.00017 -0.00213 -0.00061 -0.00274 -0.98447 D9 -1.04261 -0.00024 -0.00150 -0.00294 -0.00444 -1.04705 D10 2.06464 0.00008 -0.00251 -0.00096 -0.00347 2.06117 D11 2.99716 0.00006 -0.00037 0.00010 -0.00027 2.99689 D12 0.96624 0.00003 -0.00063 -0.00086 -0.00149 0.96475 D13 -1.04353 0.00009 -0.00130 -0.00062 -0.00192 -1.04545 D14 0.94584 -0.00001 -0.00085 -0.00081 -0.00167 0.94417 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0.00092 0.00034 0.00126 -0.74548 D196 -2.87095 -0.00005 0.00109 0.00012 0.00121 -2.86974 D197 1.34127 0.00002 0.00091 0.00063 0.00154 1.34280 D198 -0.16247 0.00004 0.00060 0.00034 0.00094 -0.16153 D199 3.03201 -0.00004 -0.00032 -0.00232 -0.00263 3.02937 D200 -2.61687 -0.00008 0.00061 -0.00127 -0.00066 -2.61753 D201 -1.69070 0.00000 -0.00048 0.00242 0.00195 -1.68876 D202 -2.01573 -0.00003 -0.00035 0.00295 0.00259 -2.01314 D203 -2.32126 -0.00006 -0.00043 0.00322 0.00279 -2.31847 D204 0.73892 0.00002 -0.00037 0.00300 0.00263 0.74155 D205 0.41390 -0.00001 -0.00025 0.00352 0.00327 0.41717 D206 0.10837 -0.00003 -0.00032 0.00379 0.00347 0.11184 D207 -1.06301 -0.00004 -0.00001 -0.00109 -0.00110 -1.06410 D208 1.09816 -0.00002 -0.00010 -0.00112 -0.00123 1.09693 D209 -3.12126 -0.00003 -0.00001 -0.00104 -0.00105 -3.12232 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.031137 0.001800 NO RMS Displacement 0.005476 0.001200 NO Predicted change in Energy=-1.745669D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:38:34 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.729284 -0.029721 1.656871 2 6 0 -3.336353 -1.458831 -0.168789 3 6 0 -4.487759 -0.781539 -0.933329 4 6 0 -4.681907 0.690954 -0.535148 5 6 0 -4.251222 0.936264 0.892661 6 1 0 -5.402720 -1.308907 -0.639336 7 1 0 -4.061842 1.313501 -1.202828 8 1 0 -4.381287 1.929489 1.314982 9 1 0 -3.315655 -2.529436 -0.361489 10 8 0 -3.501401 -1.319474 1.238619 11 8 0 -2.059560 -0.886165 -0.457345 12 8 0 -4.348312 -0.972018 -2.326614 13 1 0 -3.766808 -0.281361 -2.692725 14 8 0 -6.058666 0.985671 -0.737451 15 1 0 -6.182152 1.947578 -0.719555 16 6 0 -3.198716 0.220517 3.045458 17 8 0 -3.650524 -0.488167 4.069182 18 8 0 -2.323311 1.057155 3.217405 19 6 0 -4.754799 -1.412958 3.916338 20 1 0 -5.555660 -0.964643 3.323033 21 1 0 -4.405935 -2.335539 3.450618 22 1 0 -5.103285 -1.603932 4.930338 23 6 0 -0.375530 -0.249275 -1.935036 24 6 0 0.953440 -1.045862 -0.043724 25 6 0 0.966508 -2.340909 -0.858861 26 6 0 -0.490116 -2.673689 -1.272971 27 6 0 -1.324861 -1.398175 -1.579272 28 1 0 0.231405 -0.534787 -2.804284 29 1 0 1.335105 -3.139651 -0.202834 30 1 0 -0.413831 -3.246738 -2.206479 31 1 0 -2.006987 -1.593242 -2.407342 32 1 0 0.276350 -1.207701 0.805921 33 8 0 0.475281 0.063701 -0.827850 34 8 0 2.153437 -0.651603 0.558484 35 8 0 1.753330 -2.235169 -2.031570 36 1 0 2.668976 -2.474852 -1.779398 37 8 0 -1.174313 -3.398960 -0.264585 38 1 0 -0.857365 -4.315538 -0.278580 39 6 0 -1.195006 0.979277 -2.327045 40 8 0 -0.804729 2.115069 -1.726687 41 8 0 -2.100710 0.920769 -3.133984 42 6 0 -1.448932 3.325501 -2.204338 43 1 0 -0.929643 4.142174 -1.704415 44 1 0 -1.340021 3.401016 -3.287377 45 1 0 -2.510767 3.318692 -1.947870 46 6 0 3.770848 1.133431 0.304876 47 6 0 5.194817 0.092018 1.908031 48 6 0 4.858471 -1.300103 1.357344 49 6 0 4.425766 -1.202806 -0.110209 50 6 0 3.253464 -0.224040 -0.249733 51 1 0 4.645307 1.426802 -0.286530 52 1 0 4.027663 -1.712474 1.934826 53 1 0 5.264966 -0.810412 -0.704812 54 1 0 2.947059 -0.126502 -1.294380 55 1 0 5.298021 0.069846 2.996674 56 8 0 4.141755 1.012938 1.670927 57 8 0 6.404860 0.476158 1.285550 58 1 0 6.796194 1.211643 1.783609 59 8 0 5.938314 -2.208606 1.486363 60 1 0 6.745626 -1.716741 1.250023 61 8 0 4.061353 -2.488670 -0.594288 62 1 0 4.731820 -3.110815 -0.256777 63 6 0 2.689350 2.209619 0.226345 64 8 0 2.577618 2.936752 -0.896721 65 8 0 1.892253 2.398173 1.121377 66 6 0 3.543332 2.892877 -1.964344 67 1 0 4.529491 3.214295 -1.617328 68 1 0 3.602059 1.898017 -2.414610 69 1 0 3.176415 3.601630 -2.706481 70 19 0 -0.582924 1.605462 1.243383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1392331 0.0580680 0.0566990 Leave Link 202 at Wed Oct 22 23:38:34 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.6121693036 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:38:34 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= 668 RedAO= T EigKep= 1.05D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:38:36 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:38:36 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.000143 -0.000595 0.000907 Rot= 1.000000 -0.000102 -0.000017 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= -2771.81965556577 Leave Link 401 at Wed Oct 22 23:38:48 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00113314853 DIIS: error= 2.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00113314853 IErMin= 1 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=2.46D-03 OVMax= 2.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -2772.00133816689 Delta-E= -0.000205018365 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00133816689 IErMin= 2 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-01 0.104D+01 Coeff: -0.366D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=8.13D-04 DE=-2.05D-04 OVMax= 1.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 1.00D+00 1.06D+00 E= -2772.00133339081 Delta-E= 0.000004776088 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00133816689 IErMin= 2 ErrMin= 5.56D-05 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 3.88D-06 IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01 Coeff-Com: -0.529D-01 0.698D+00 0.354D+00 Coeff-En: 0.000D+00 0.689D+00 0.311D+00 Coeff: -0.238D-01 0.693D+00 0.331D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=5.68D-04 DE= 4.78D-06 OVMax= 8.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 3.92D-01 E= -2772.00134237635 Delta-E= -0.000008985540 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00134237635 IErMin= 4 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 3.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.194D+00 0.141D+00 0.683D+00 Coeff: -0.183D-01 0.194D+00 0.141D+00 0.683D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=8.70D-05 DE=-8.99D-06 OVMax= 9.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.83D-07 CP: 1.00D+00 1.09D+00 4.18D-01 7.91D-01 E= -2772.00134247921 Delta-E= -0.000000102866 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00134247921 IErMin= 5 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02 0.578D-01 0.547D-01 0.412D+00 0.482D+00 Coeff: -0.645D-02 0.578D-01 0.547D-01 0.412D+00 0.482D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=2.71D-05 DE=-1.03D-07 OVMax= 2.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.09D+00 4.28D-01 8.73D-01 6.39D-01 E= -2772.00134251783 Delta-E= -0.000000038617 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00134251783 IErMin= 6 ErrMin= 6.33D-07 ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 5.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-05-0.594D-02 0.960D-03 0.686D-01 0.170D+00 0.767D+00 Coeff: 0.243D-05-0.594D-02 0.960D-03 0.686D-01 0.170D+00 0.767D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=4.58D-06 DE=-3.86D-08 OVMax= 7.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 1.09D+00 4.29D-01 8.90D-01 6.85D-01 CP: 8.11D-01 E= -2772.00134251909 Delta-E= -0.000000001257 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00134251909 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-03-0.847D-02-0.411D-02 0.531D-02 0.567D-01 0.438D+00 Coeff-Com: 0.512D+00 Coeff: 0.535D-03-0.847D-02-0.411D-02 0.531D-02 0.567D-01 0.438D+00 Coeff: 0.512D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=1.90D-06 DE=-1.26D-09 OVMax= 3.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.09D+00 4.29D-01 8.92D-01 6.95D-01 CP: 8.77D-01 6.15D-01 E= -2772.00134251944 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00134251944 IErMin= 8 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.375D-02-0.214D-02-0.342D-02 0.132D-01 0.155D+00 Coeff-Com: 0.267D+00 0.574D+00 Coeff: 0.269D-03-0.375D-02-0.214D-02-0.342D-02 0.132D-01 0.155D+00 Coeff: 0.267D+00 0.574D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=9.74D-07 DE=-3.55D-10 OVMax= 1.99D-06 SCF Done: E(RB3LYP) = -2772.00134252 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0072 KE= 2.752233509836D+03 PE=-1.846943277426D+04 EE= 6.950585752605D+03 Leave Link 502 at Wed Oct 22 23:41:06 2014, MaxMem= 1048576000 cpu: 1100.6 (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 Wed Oct 22 23:41:07 2014, MaxMem= 1048576000 cpu: 3.6 (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 Wed Oct 22 23:41:07 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 Wed Oct 22 23:42:02 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.67905837D+00 1.20354666D+00-5.48908176D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213893 -0.000164031 -0.000256090 2 6 0.000114054 0.000188030 0.000045136 3 6 -0.000011185 0.000068688 0.000280962 4 6 -0.000068781 0.000172426 0.000014761 5 6 0.000015649 -0.000046228 -0.000027432 6 1 -0.000095291 0.000075906 -0.000073049 7 1 -0.000010611 0.000129940 0.000020682 8 1 -0.000011403 0.000001622 -0.000010937 9 1 -0.000076456 -0.000068690 -0.000050679 10 8 -0.000145470 0.000229235 0.000353777 11 8 0.000095066 -0.000201891 -0.000114298 12 8 0.000240419 -0.000486467 -0.000173007 13 1 -0.000160942 0.000145176 0.000029570 14 8 0.000044815 -0.000003646 0.000009958 15 1 0.000004230 0.000006108 -0.000024718 16 6 0.000430319 -0.000330901 0.000081593 17 8 -0.000193478 -0.000080219 -0.000055138 18 8 -0.000011707 0.000280481 -0.000039943 19 6 -0.000021594 0.000085930 0.000073184 20 1 -0.000003071 -0.000012625 -0.000010317 21 1 0.000013128 -0.000016333 -0.000003475 22 1 -0.000045571 -0.000019402 -0.000017516 23 6 -0.000415169 -0.000207239 -0.000175795 24 6 -0.000144686 -0.000084771 -0.000048886 25 6 -0.000130965 -0.000033596 0.000256099 26 6 0.000392405 -0.000166271 -0.000152564 27 6 -0.000085341 0.000695549 -0.000163514 28 1 0.000010766 0.000068677 0.000005814 29 1 -0.000023336 -0.000101827 -0.000082471 30 1 -0.000139829 -0.000062044 0.000075328 31 1 0.000030688 -0.000041023 -0.000103925 32 1 0.000087620 0.000036921 -0.000033757 33 8 0.000105025 0.000167405 0.000351782 34 8 -0.000038245 0.000233158 0.000120297 35 8 0.000122778 0.000019762 -0.000193496 36 1 -0.000030407 -0.000104130 0.000065382 37 8 -0.000019016 -0.000297316 0.000169770 38 1 0.000111422 -0.000024004 0.000037027 39 6 0.000811543 -0.000235651 -0.000434962 40 8 -0.000168847 0.000254244 -0.000371449 41 8 -0.000419305 0.000099279 0.000238138 42 6 0.000369762 -0.000231324 -0.000050861 43 1 0.000023052 -0.000037793 0.000136277 44 1 -0.000180927 0.000103632 -0.000011829 45 1 -0.000022330 0.000032163 0.000042632 46 6 0.000241162 -0.000046886 -0.000255109 47 6 0.000095700 0.000018821 -0.000022914 48 6 -0.000027218 -0.000099009 -0.000026627 49 6 -0.000110617 0.000129979 -0.000001343 50 6 0.000227725 -0.000189696 -0.000021502 51 1 -0.000047208 -0.000023307 0.000076629 52 1 -0.000027311 -0.000079363 -0.000006476 53 1 -0.000068254 0.000000478 -0.000031052 54 1 -0.000028474 0.000080878 -0.000083113 55 1 0.000029439 0.000012363 0.000057548 56 8 -0.000015358 0.000072339 0.000098505 57 8 0.000037211 0.000111089 0.000137775 58 1 0.000043906 0.000084484 -0.000044134 59 8 -0.000025732 -0.000102997 0.000110155 60 1 -0.000045908 0.000052838 -0.000033321 61 8 -0.000068155 -0.000144205 -0.000040380 62 1 0.000042134 0.000044272 -0.000002588 63 6 -0.000268399 0.000294847 0.000207185 64 8 0.000276883 -0.000127067 -0.000061165 65 8 -0.000189887 -0.000152209 0.000034484 66 6 -0.000000564 0.000061495 -0.000100821 67 1 -0.000026466 0.000032194 0.000010376 68 1 -0.000007059 -0.000007969 -0.000035278 69 1 -0.000006441 -0.000029071 -0.000027720 70 19 -0.000165993 -0.000031210 0.000332824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811543 RMS 0.000163492 Leave Link 716 at Wed Oct 22 23:42:02 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. Internal Forces: Max 0.000602272 RMS 0.000096271 Search for a local minimum. Step number 24 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .96271D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 23 24 DE= -2.21D-05 DEPred=-1.75D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 1.1031D+00 1.6132D-01 Trust test= 1.27D+00 RLast= 5.38D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00183 0.00267 0.00384 0.00482 0.00545 Eigenvalues --- 0.00601 0.00705 0.00756 0.00825 0.00930 Eigenvalues --- 0.01213 0.01310 0.01386 0.01478 0.01502 Eigenvalues --- 0.01522 0.01544 0.01548 0.01572 0.01597 Eigenvalues --- 0.01648 0.01690 0.01761 0.01854 0.01951 Eigenvalues --- 0.02095 0.02168 0.02253 0.02291 0.02361 Eigenvalues --- 0.02625 0.02839 0.02987 0.03134 0.03293 Eigenvalues --- 0.03525 0.03645 0.03803 0.03871 0.04159 Eigenvalues --- 0.04251 0.04345 0.04508 0.04549 0.04648 Eigenvalues --- 0.04769 0.04907 0.04919 0.04976 0.05077 Eigenvalues --- 0.05189 0.05269 0.05375 0.05495 0.05583 Eigenvalues --- 0.05683 0.05867 0.05928 0.06083 0.06252 Eigenvalues --- 0.06374 0.06567 0.06621 0.06855 0.06938 Eigenvalues --- 0.07063 0.07115 0.07242 0.07356 0.07472 Eigenvalues --- 0.07689 0.07753 0.07847 0.08884 0.08964 Eigenvalues --- 0.09203 0.09263 0.09766 0.09910 0.10091 Eigenvalues --- 0.10293 0.10351 0.10750 0.10812 0.10850 Eigenvalues --- 0.11146 0.11311 0.12563 0.12932 0.13391 Eigenvalues --- 0.14280 0.14766 0.15325 0.15440 0.15679 Eigenvalues --- 0.15955 0.15981 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16014 0.16030 0.16046 Eigenvalues --- 0.16129 0.16223 0.16439 0.16684 0.17236 Eigenvalues --- 0.17683 0.18218 0.18805 0.19238 0.19506 Eigenvalues --- 0.19777 0.20131 0.20442 0.20673 0.20830 Eigenvalues --- 0.21809 0.22373 0.22558 0.23050 0.23105 Eigenvalues --- 0.24196 0.24336 0.24797 0.25208 0.25264 Eigenvalues --- 0.25707 0.25790 0.25999 0.26702 0.26818 Eigenvalues --- 0.26996 0.27444 0.28230 0.28584 0.29730 Eigenvalues --- 0.31144 0.31235 0.31270 0.31384 0.31421 Eigenvalues --- 0.31594 0.31595 0.31710 0.31758 0.31809 Eigenvalues --- 0.31823 0.31967 0.32018 0.32082 0.32270 Eigenvalues --- 0.33154 0.33796 0.33915 0.34028 0.34056 Eigenvalues --- 0.34134 0.34140 0.34187 0.34224 0.34401 Eigenvalues --- 0.34410 0.34467 0.34761 0.37420 0.38539 Eigenvalues --- 0.40184 0.40752 0.41332 0.41662 0.41935 Eigenvalues --- 0.42562 0.43170 0.43534 0.43782 0.43835 Eigenvalues --- 0.43886 0.44286 0.44692 0.45215 0.45419 Eigenvalues --- 0.45997 0.46996 0.47475 0.51463 0.54571 Eigenvalues --- 0.54733 0.55563 0.56488 0.57250 0.57628 Eigenvalues --- 0.57766 0.58046 0.58164 0.58243 0.61757 Eigenvalues --- 0.80652 0.97929 1.00189 8.15382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.33712534D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.17D-04 SmlDif= 1.00D-05 RMS Error= 0.3031092392D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.84554 -0.63955 -0.36129 0.09239 0.06290 Iteration 1 RMS(Cart)= 0.00899892 RMS(Int)= 0.00004448 Iteration 2 RMS(Cart)= 0.00004956 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001394 ITry= 1 IFail=0 DXMaxC= 5.18D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52797 0.00003 0.00000 -0.00007 -0.00007 2.52790 R2 2.59817 -0.00030 0.00004 -0.00033 -0.00029 2.59788 R3 2.84860 0.00010 -0.00019 0.00025 0.00006 2.84866 R4 2.90857 0.00001 -0.00006 -0.00008 -0.00014 2.90843 R5 2.05603 0.00007 -0.00003 -0.00006 -0.00009 2.05594 R6 2.69076 0.00016 -0.00077 -0.00004 -0.00081 2.68995 R7 2.70000 0.00016 0.00065 0.00042 0.00107 2.70107 R8 2.90580 0.00024 -0.00057 -0.00004 -0.00062 2.90519 R9 2.07156 0.00002 0.00006 0.00001 0.00007 2.07163 R10 2.67045 0.00019 -0.00001 0.00023 0.00022 2.67067 R11 2.85612 -0.00002 0.00001 0.00019 0.00019 2.85631 R12 2.08542 0.00005 -0.00007 0.00001 -0.00007 2.08536 R13 2.68796 -0.00005 -0.00036 -0.00022 -0.00057 2.68739 R14 2.05430 0.00000 -0.00009 -0.00005 -0.00014 2.05417 R15 2.71270 0.00013 0.00001 0.00011 0.00011 2.71281 R16 1.84109 0.00000 -0.00005 0.00006 0.00001 1.84110 R17 1.83297 0.00001 -0.00003 -0.00001 -0.00004 1.83293 R18 2.50299 0.00011 -0.00011 -0.00004 -0.00014 2.50285 R19 2.31124 0.00018 -0.00003 0.00000 -0.00002 2.31122 R20 2.73719 0.00001 -0.00038 -0.00005 -0.00042 2.73676 R21 2.06523 0.00000 0.00002 -0.00006 -0.00004 2.06519 R22 2.06124 0.00002 0.00003 0.00005 0.00007 2.06131 R23 2.05807 0.00000 0.00003 0.00001 0.00004 2.05811 R24 2.89552 -0.00010 0.00034 -0.00022 0.00012 2.89564 R25 2.07481 -0.00002 -0.00029 -0.00008 -0.00037 2.07445 R26 2.70416 0.00032 0.00076 0.00067 0.00142 2.70557 R27 2.88736 -0.00006 -0.00016 -0.00034 -0.00050 2.88686 R28 2.89181 0.00020 -0.00024 0.00010 -0.00015 2.89167 R29 2.07572 -0.00009 0.00004 -0.00031 -0.00028 2.07545 R30 2.72188 0.00005 -0.00040 -0.00030 -0.00070 2.72118 R31 2.64432 0.00012 0.00035 0.00042 0.00076 2.64508 R32 2.92998 -0.00008 0.00004 0.00019 0.00022 2.93020 R33 2.07373 0.00001 0.00002 -0.00008 -0.00005 2.07368 R34 2.67616 0.00016 0.00012 0.00039 0.00051 2.67668 R35 2.93824 0.00060 0.00018 0.00065 0.00084 2.93907 R36 2.07495 -0.00004 0.00008 -0.00012 -0.00004 2.07491 R37 2.67981 0.00026 -0.00066 0.00025 -0.00040 2.67940 R38 2.06062 0.00007 -0.00013 -0.00008 -0.00021 2.06041 R39 2.70309 0.00010 0.00032 0.00008 0.00039 2.70348 R40 1.85101 0.00001 0.00001 0.00007 0.00008 1.85109 R41 1.83290 0.00006 0.00002 0.00007 0.00009 1.83299 R42 2.53728 0.00007 0.00009 -0.00032 -0.00018 2.53710 R43 2.29497 0.00015 -0.00011 0.00006 -0.00004 2.29492 R44 6.94708 0.00006 0.00473 0.00601 0.01065 6.95773 R45 2.74388 -0.00011 -0.00008 -0.00048 -0.00056 2.74331 R46 5.71004 0.00027 0.01703 0.01360 0.03074 5.74078 R47 2.05845 0.00005 0.00004 0.00007 0.00011 2.05856 R48 2.06191 0.00000 0.00008 0.00003 0.00012 2.06203 R49 2.06432 0.00003 -0.00023 0.00004 -0.00019 2.06413 R50 7.46269 -0.00012 0.00977 0.00481 0.01457 7.47726 R51 2.93851 0.00004 -0.00037 0.00046 0.00008 2.93859 R52 2.07053 -0.00008 0.00013 -0.00020 -0.00006 2.07046 R53 2.68460 0.00010 -0.00035 0.00002 -0.00033 2.68426 R54 2.88701 0.00015 -0.00027 0.00031 0.00004 2.88705 R55 2.89960 0.00029 0.00008 0.00032 0.00040 2.89999 R56 2.06688 0.00006 -0.00006 -0.00006 -0.00012 2.06677 R57 2.68132 0.00005 0.00031 0.00002 0.00033 2.68165 R58 2.67197 0.00009 -0.00029 0.00002 -0.00027 2.67170 R59 2.89715 0.00013 -0.00033 -0.00012 -0.00045 2.89670 R60 2.06472 0.00004 -0.00005 -0.00005 -0.00010 2.06462 R61 2.67787 -0.00001 -0.00014 -0.00012 -0.00026 2.67761 R62 2.89797 -0.00013 0.00025 -0.00022 0.00003 2.89800 R63 2.08023 -0.00003 -0.00002 -0.00008 -0.00010 2.08013 R64 2.68619 0.00012 -0.00010 0.00021 0.00011 2.68629 R65 2.06550 0.00010 -0.00008 0.00003 -0.00005 2.06545 R66 1.83424 0.00005 0.00003 0.00008 0.00011 1.83435 R67 1.84143 0.00000 0.00001 0.00004 0.00005 1.84148 R68 1.84237 0.00000 -0.00008 0.00004 -0.00004 1.84233 R69 2.53708 0.00013 0.00022 -0.00011 0.00012 2.53720 R70 2.29273 0.00007 0.00010 -0.00003 0.00007 2.29280 R71 6.57536 0.00008 -0.00471 0.00129 -0.00343 6.57194 R72 2.72170 0.00008 -0.00019 0.00002 -0.00017 2.72153 R73 4.91684 -0.00011 -0.00248 -0.00293 -0.00540 4.91144 R74 2.06685 -0.00001 0.00008 -0.00001 0.00007 2.06691 R75 2.06658 0.00002 -0.00003 0.00003 0.00000 2.06658 R76 2.05948 0.00000 0.00001 -0.00001 0.00000 2.05948 A1 2.17520 0.00012 0.00023 0.00020 0.00042 2.17561 A2 2.14562 0.00007 0.00022 0.00056 0.00078 2.14640 A3 1.95802 -0.00019 -0.00049 -0.00078 -0.00128 1.95674 A4 1.93827 -0.00005 0.00062 -0.00066 -0.00004 1.93823 A5 1.94035 -0.00009 0.00080 0.00013 0.00092 1.94127 A6 1.97340 -0.00005 -0.00082 0.00061 -0.00021 1.97319 A7 1.84790 0.00002 0.00014 0.00033 0.00047 1.84837 A8 1.91944 0.00003 -0.00030 -0.00038 -0.00068 1.91876 A9 1.83794 0.00016 -0.00043 -0.00001 -0.00044 1.83750 A10 1.96840 0.00006 -0.00056 0.00024 -0.00032 1.96808 A11 1.85404 0.00008 0.00048 -0.00008 0.00041 1.85445 A12 1.93544 -0.00024 -0.00068 -0.00046 -0.00113 1.93431 A13 1.86069 -0.00008 0.00053 -0.00015 0.00038 1.86108 A14 1.97887 0.00022 0.00016 0.00008 0.00024 1.97911 A15 1.85661 -0.00004 0.00020 0.00038 0.00058 1.85719 A16 1.94344 -0.00014 -0.00008 -0.00035 -0.00044 1.94300 A17 1.88872 0.00011 -0.00068 0.00032 -0.00036 1.88836 A18 1.85854 0.00004 0.00066 0.00005 0.00071 1.85925 A19 1.89641 -0.00001 -0.00051 -0.00010 -0.00061 1.89580 A20 1.95686 0.00005 0.00030 0.00011 0.00041 1.95727 A21 1.91868 -0.00005 0.00031 -0.00002 0.00029 1.91897 A22 2.13371 0.00002 -0.00003 0.00007 0.00004 2.13375 A23 2.07659 0.00000 0.00035 0.00003 0.00039 2.07698 A24 2.07282 -0.00002 -0.00033 -0.00011 -0.00043 2.07239 A25 1.99512 0.00000 0.00016 0.00053 0.00069 1.99582 A26 2.06264 0.00057 -0.00027 0.00078 0.00052 2.06315 A27 1.91118 -0.00013 -0.00034 -0.00055 -0.00089 1.91029 A28 1.90294 0.00000 0.00012 0.00010 0.00022 1.90316 A29 2.09797 -0.00018 0.00004 -0.00002 0.00003 2.09800 A30 2.08862 -0.00001 -0.00012 -0.00025 -0.00037 2.08825 A31 2.09612 0.00020 0.00011 0.00025 0.00036 2.09648 A32 2.11777 0.00004 0.00027 0.00045 0.00072 2.11850 A33 1.93269 0.00001 0.00035 0.00029 0.00063 1.93333 A34 1.91903 -0.00003 -0.00040 -0.00027 -0.00067 1.91836 A35 1.83139 0.00008 0.00039 0.00033 0.00073 1.83212 A36 1.92789 -0.00001 -0.00019 -0.00013 -0.00032 1.92757 A37 1.92081 -0.00002 -0.00009 -0.00002 -0.00011 1.92069 A38 1.93003 -0.00002 -0.00003 -0.00018 -0.00021 1.92982 A39 1.90851 0.00009 -0.00002 0.00024 0.00022 1.90874 A40 1.93128 -0.00009 -0.00124 0.00005 -0.00119 1.93009 A41 1.90729 0.00006 0.00032 0.00132 0.00164 1.90892 A42 1.91853 0.00001 0.00008 -0.00053 -0.00045 1.91808 A43 1.87806 -0.00007 0.00131 -0.00021 0.00110 1.87916 A44 1.91934 0.00001 -0.00038 -0.00086 -0.00124 1.91810 A45 1.86774 -0.00002 0.00008 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0.00021 0.00072 0.00093 1.10563 D178 -3.11839 0.00001 0.00017 0.00057 0.00073 -3.11766 D179 -1.02403 0.00001 0.00030 0.00070 0.00100 -1.02303 D180 3.13763 0.00001 0.00059 0.00015 0.00074 3.13836 D181 -1.08547 -0.00003 0.00055 0.00000 0.00055 -1.08492 D182 1.00890 -0.00003 0.00068 0.00013 0.00081 1.00971 D183 -0.72723 -0.00002 -0.00230 -0.00160 -0.00390 -0.73113 D184 1.42777 0.00000 -0.00225 -0.00114 -0.00339 1.42438 D185 -2.80553 -0.00004 -0.00184 -0.00167 -0.00351 -2.80904 D186 -1.01969 0.00004 0.00094 -0.00189 -0.00095 -1.02064 D187 1.02064 -0.00003 0.00038 -0.00170 -0.00132 1.01931 D188 3.11974 -0.00001 0.00109 -0.00144 -0.00035 3.11939 D189 -3.09170 0.00002 0.00086 -0.00218 -0.00132 -3.09302 D190 -1.05138 -0.00005 0.00030 -0.00199 -0.00169 -1.05307 D191 1.04773 -0.00003 0.00101 -0.00173 -0.00072 1.04701 D192 1.10305 0.00005 0.00128 -0.00232 -0.00104 1.10201 D193 -3.13981 -0.00002 0.00071 -0.00213 -0.00142 -3.14123 D194 -1.04070 0.00000 0.00143 -0.00186 -0.00044 -1.04114 D195 -0.74548 -0.00002 0.00068 0.00042 0.00111 -0.74438 D196 -2.86974 -0.00005 0.00067 0.00039 0.00106 -2.86868 D197 1.34280 0.00001 0.00102 0.00062 0.00163 1.34444 D198 -0.16153 0.00002 0.00013 -0.00167 -0.00153 -0.16306 D199 3.02937 0.00007 -0.00158 0.00390 0.00232 3.03170 D200 -2.61753 -0.00008 -0.00110 -0.00013 -0.00124 -2.61877 D201 -1.68876 0.00002 0.00257 0.00303 0.00558 -1.68317 D202 -2.01314 0.00001 0.00327 0.00389 0.00718 -2.00596 D203 -2.31847 -0.00003 0.00327 0.00341 0.00668 -2.31179 D204 0.74155 -0.00002 0.00282 0.00035 0.00316 0.74471 D205 0.41717 -0.00003 0.00353 0.00122 0.00476 0.42192 D206 0.11184 -0.00007 0.00353 0.00074 0.00426 0.11609 D207 -1.06410 -0.00004 -0.00138 -0.00175 -0.00314 -1.06724 D208 1.09693 0.00000 -0.00146 -0.00165 -0.00310 1.09383 D209 -3.12232 -0.00003 -0.00129 -0.00174 -0.00303 -3.12535 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.051848 0.001800 NO RMS Displacement 0.008999 0.001200 NO Predicted change in Energy=-1.942540D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:42:02 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733089 -0.028568 1.657688 2 6 0 -3.336025 -1.461715 -0.163954 3 6 0 -4.487358 -0.787473 -0.931147 4 6 0 -4.681321 0.686132 -0.538286 5 6 0 -4.256303 0.934546 0.890794 6 1 0 -5.402489 -1.313966 -0.635982 7 1 0 -4.056497 1.305462 -1.204460 8 1 0 -4.392249 1.927630 1.311407 9 1 0 -3.314194 -2.532734 -0.353944 10 8 0 -3.500452 -1.318359 1.242693 11 8 0 -2.058975 -0.889091 -0.454251 12 8 0 -4.345722 -0.983031 -2.323625 13 1 0 -3.770601 -0.288229 -2.691985 14 8 0 -6.056176 0.983115 -0.747963 15 1 0 -6.176437 1.945561 -0.742673 16 6 0 -3.204560 0.224722 3.046536 17 8 0 -3.660757 -0.478883 4.071718 18 8 0 -2.327526 1.059913 3.217126 19 6 0 -4.765491 -1.402988 3.920165 20 1 0 -5.557451 -0.963343 3.308742 21 1 0 -4.412631 -2.334009 3.474594 22 1 0 -5.128083 -1.576495 4.932376 23 6 0 -0.376222 -0.251556 -1.933667 24 6 0 0.954397 -1.047936 -0.043374 25 6 0 0.967642 -2.341466 -0.860766 26 6 0 -0.489825 -2.675892 -1.271004 27 6 0 -1.325469 -1.400436 -1.577338 28 1 0 0.232321 -0.538018 -2.801232 29 1 0 1.339595 -3.141338 -0.208066 30 1 0 -0.415421 -3.250916 -2.203423 31 1 0 -2.008210 -1.595742 -2.404698 32 1 0 0.278929 -1.211839 0.806977 33 8 0 0.473338 0.061882 -0.824681 34 8 0 2.155016 -0.653223 0.558229 35 8 0 1.750878 -2.232543 -2.035912 36 1 0 2.667966 -2.470315 -1.787026 37 8 0 -1.170832 -3.399648 -0.259675 38 1 0 -0.848568 -4.314487 -0.268274 39 6 0 -1.193582 0.977884 -2.326286 40 8 0 -0.789377 2.114750 -1.737500 41 8 0 -2.110223 0.919657 -3.120766 42 6 0 -1.435193 3.326205 -2.209441 43 1 0 -0.915395 4.140826 -1.706575 44 1 0 -1.327780 3.407388 -3.292281 45 1 0 -2.496446 3.317729 -1.951041 46 6 0 3.770392 1.133633 0.308847 47 6 0 5.199579 0.087232 1.903765 48 6 0 4.863068 -1.303285 1.348564 49 6 0 4.426459 -1.201119 -0.117254 50 6 0 3.253569 -0.222157 -0.250498 51 1 0 4.642875 1.431659 -0.283087 52 1 0 4.034112 -1.718673 1.926446 53 1 0 5.263582 -0.806392 -0.713140 54 1 0 2.944979 -0.121252 -1.294155 55 1 0 5.305611 0.060575 2.991973 56 8 0 4.144578 1.007900 1.673346 57 8 0 6.407267 0.475642 1.279689 58 1 0 6.798959 1.209945 1.779317 59 8 0 5.943997 -2.210987 1.472529 60 1 0 6.749771 -1.718109 1.232963 61 8 0 4.060926 -2.485504 -0.604568 62 1 0 4.731617 -3.109111 -0.270277 63 6 0 2.687354 2.208810 0.237640 64 8 0 2.571897 2.939282 -0.882953 65 8 0 1.890249 2.390743 1.134087 66 6 0 3.535454 2.901095 -1.952622 67 1 0 4.520800 3.226688 -1.607082 68 1 0 3.598050 1.907185 -2.404462 69 1 0 3.163882 3.609063 -2.693188 70 19 0 -0.584411 1.604952 1.250286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1392425 0.0580169 0.0566936 Leave Link 202 at Wed Oct 22 23:42:02 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.0335673610 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:42:02 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:42:04 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:42:04 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000347 -0.000889 0.001415 Rot= 1.000000 -0.000117 -0.000037 -0.000006 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= -2771.81971126219 Leave Link 401 at Wed Oct 22 23:42:16 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00081761258 DIIS: error= 3.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00081761258 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=4.16D-03 OVMax= 4.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.49D-05 CP: 1.00D+00 E= -2772.00135894382 Delta-E= -0.000541331245 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00135894382 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-06 BMatP= 2.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.105D+01 Coeff: -0.547D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=7.92D-04 DE=-5.41D-04 OVMax= 1.08D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.58D-06 CP: 1.00D+00 1.07D+00 E= -2772.00135567835 Delta-E= 0.000003265470 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00135894382 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 7.19D-06 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 Coeff-Com: -0.516D-01 0.676D+00 0.376D+00 Coeff-En: 0.000D+00 0.596D+00 0.404D+00 Coeff: -0.229D-01 0.631D+00 0.392D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=6.46D-04 DE= 3.27D-06 OVMax= 1.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.08D+00 3.73D-01 E= -2772.00136718890 Delta-E= -0.000011510549 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00136718890 IErMin= 4 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 7.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.187D+00 0.245D+00 0.586D+00 Coeff: -0.175D-01 0.187D+00 0.245D+00 0.586D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=2.37D-04 DE=-1.15D-05 OVMax= 2.88D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.09D+00 4.75D-01 6.82D-01 E= -2772.00136820658 Delta-E= -0.000001017685 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00136820658 IErMin= 5 ErrMin= 8.52D-06 ErrMax= 8.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-02 0.561D-01 0.115D+00 0.351D+00 0.484D+00 Coeff: -0.614D-02 0.561D-01 0.115D+00 0.351D+00 0.484D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=4.39D-05 DE=-1.02D-06 OVMax= 3.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 1.00D+00 1.09D+00 4.91D-01 7.49D-01 6.49D-01 E= -2772.00136829309 Delta-E= -0.000000086504 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00136829309 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.473D-02 0.139D-01 0.703D-01 0.201D+00 0.720D+00 Coeff: -0.107D-03-0.473D-02 0.139D-01 0.703D-01 0.201D+00 0.720D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=9.09D-06 DE=-8.65D-08 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.57D-08 CP: 1.00D+00 1.09D+00 4.93D-01 7.65D-01 6.93D-01 CP: 7.68D-01 E= -2772.00136829635 Delta-E= -0.000000003267 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00136829635 IErMin= 7 ErrMin= 5.19D-07 ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.874D-02-0.364D-02 0.586D-02 0.675D-01 0.413D+00 Coeff-Com: 0.525D+00 Coeff: 0.557D-03-0.874D-02-0.364D-02 0.586D-02 0.675D-01 0.413D+00 Coeff: 0.525D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=3.45D-06 DE=-3.27D-09 OVMax= 4.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 1.09D+00 4.93D-01 7.67D-01 7.07D-01 CP: 8.38D-01 6.03D-01 E= -2772.00136829730 Delta-E= -0.000000000948 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00136829730 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.309D-02-0.248D-02-0.302D-02 0.114D-01 0.110D+00 Coeff-Com: 0.214D+00 0.673D+00 Coeff: 0.225D-03-0.309D-02-0.248D-02-0.302D-02 0.114D-01 0.110D+00 Coeff: 0.214D+00 0.673D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.16D-06 DE=-9.48D-10 OVMax= 2.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.09D+00 4.93D-01 7.67D-01 7.09D-01 CP: 8.49D-01 6.65D-01 8.40D-01 E= -2772.00136829722 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00136829730 IErMin= 9 ErrMin= 7.74D-08 ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-04-0.626D-03-0.991D-03-0.271D-02-0.258D-02 0.926D-02 Coeff-Com: 0.589D-01 0.427D+00 0.512D+00 Coeff: 0.583D-04-0.626D-03-0.991D-03-0.271D-02-0.258D-02 0.926D-02 Coeff: 0.589D-01 0.427D+00 0.512D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=6.70D-07 DE= 8.55D-11 OVMax= 1.40D-06 SCF Done: E(RB3LYP) = -2772.00136830 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0072 KE= 2.752233160094D+03 PE=-1.846830671303D+04 EE= 6.950038617275D+03 Leave Link 502 at Wed Oct 22 23:44:50 2014, MaxMem= 1048576000 cpu: 1229.5 (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 Wed Oct 22 23:44:51 2014, MaxMem= 1048576000 cpu: 3.6 (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 Wed Oct 22 23:44:51 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 Wed Oct 22 23:45:45 2014, MaxMem= 1048576000 cpu: 436.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68114913D+00 1.21834762D+00-5.88183289D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152659 -0.000138350 -0.000269812 2 6 0.000494930 0.000223221 -0.000230937 3 6 0.000021507 -0.000025072 0.000263904 4 6 0.000106813 0.000229513 0.000012122 5 6 -0.000062276 -0.000079276 -0.000025220 6 1 -0.000106093 0.000065877 -0.000064059 7 1 -0.000065466 0.000136089 0.000026008 8 1 0.000061390 0.000050908 -0.000005354 9 1 -0.000112390 -0.000128716 -0.000023323 10 8 -0.000202855 0.000109087 0.000473946 11 8 -0.000108772 -0.000179501 -0.000112079 12 8 0.000099231 -0.000373601 -0.000135904 13 1 -0.000072303 0.000081635 0.000025004 14 8 -0.000115106 0.000020249 -0.000009670 15 1 0.000006320 -0.000020149 -0.000000370 16 6 0.000215201 -0.000220552 0.000020266 17 8 -0.000083144 -0.000025970 0.000039781 18 8 -0.000020130 0.000217303 0.000119966 19 6 -0.000094955 0.000058455 -0.000039211 20 1 0.000015052 0.000006830 -0.000008090 21 1 0.000034265 -0.000028993 -0.000030896 22 1 -0.000004024 -0.000019541 0.000000581 23 6 -0.000302102 -0.000316015 0.000149196 24 6 0.000003053 -0.000088480 0.000013038 25 6 -0.000078893 -0.000165399 0.000094366 26 6 0.000550217 -0.000032830 -0.000258529 27 6 -0.000081639 0.000634438 -0.000008070 28 1 0.000054823 0.000034237 -0.000101306 29 1 -0.000010271 -0.000052493 0.000003732 30 1 -0.000149238 -0.000028101 0.000020835 31 1 -0.000008056 -0.000061012 -0.000104519 32 1 0.000058112 -0.000011095 0.000027612 33 8 0.000060378 0.000273613 0.000073196 34 8 -0.000024600 0.000202218 -0.000024107 35 8 0.000053400 0.000064958 -0.000130777 36 1 -0.000116393 -0.000117583 0.000119549 37 8 -0.000081877 -0.000293568 0.000279393 38 1 0.000075030 0.000009786 -0.000019900 39 6 0.000635871 -0.000144048 0.000045443 40 8 -0.000220491 0.000222720 -0.000412682 41 8 -0.000331950 0.000154411 -0.000049838 42 6 0.000470353 -0.000140812 0.000063764 43 1 -0.000006412 -0.000014608 0.000063992 44 1 -0.000197280 -0.000007120 -0.000028386 45 1 -0.000086666 0.000056097 -0.000004489 46 6 0.000344793 0.000127896 -0.000249437 47 6 -0.000063062 0.000035579 0.000004875 48 6 0.000005589 0.000047063 0.000117283 49 6 -0.000089923 0.000160766 -0.000038698 50 6 -0.000069192 -0.000284681 0.000104062 51 1 0.000008188 -0.000106116 0.000049997 52 1 -0.000067564 -0.000040877 0.000034261 53 1 -0.000001705 -0.000007389 -0.000034537 54 1 -0.000026902 0.000138249 -0.000115099 55 1 0.000043231 0.000020275 0.000096206 56 8 0.000072906 -0.000041893 0.000179155 57 8 0.000081210 0.000083581 0.000080922 58 1 -0.000001890 0.000027565 -0.000042521 59 8 0.000055523 -0.000122027 -0.000015059 60 1 -0.000023674 0.000011370 0.000016602 61 8 -0.000035866 -0.000130805 -0.000048001 62 1 0.000078167 0.000080381 0.000006423 63 6 -0.000539012 -0.000152120 -0.000093541 64 8 0.000216846 -0.000007848 0.000084864 65 8 0.000077538 0.000070959 0.000002259 66 6 0.000083457 0.000086143 -0.000108631 67 1 -0.000029803 0.000014195 -0.000001079 68 1 -0.000032258 -0.000001986 -0.000017212 69 1 -0.000018860 -0.000016638 -0.000014165 70 19 -0.000187645 -0.000130402 0.000162906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635871 RMS 0.000154832 Leave Link 716 at Wed Oct 22 23:45:45 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 0.000472805 RMS 0.000092811 Search for a local minimum. Step number 25 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92811D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -2.58D-05 DEPred=-1.94D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 1.1031D+00 2.5891D-01 Trust test= 1.33D+00 RLast= 8.63D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00157 0.00252 0.00396 0.00483 0.00546 Eigenvalues --- 0.00613 0.00688 0.00740 0.00816 0.00920 Eigenvalues --- 0.01204 0.01302 0.01392 0.01485 0.01511 Eigenvalues --- 0.01541 0.01545 0.01548 0.01577 0.01600 Eigenvalues --- 0.01668 0.01692 0.01770 0.01881 0.01954 Eigenvalues --- 0.02109 0.02175 0.02255 0.02295 0.02373 Eigenvalues --- 0.02628 0.02844 0.02968 0.03118 0.03336 Eigenvalues --- 0.03532 0.03627 0.03793 0.03875 0.04119 Eigenvalues --- 0.04235 0.04344 0.04503 0.04558 0.04647 Eigenvalues --- 0.04773 0.04910 0.04928 0.04971 0.05088 Eigenvalues --- 0.05194 0.05273 0.05403 0.05505 0.05578 Eigenvalues --- 0.05709 0.05916 0.05950 0.06096 0.06259 Eigenvalues --- 0.06387 0.06545 0.06624 0.06870 0.06956 Eigenvalues --- 0.07061 0.07111 0.07236 0.07361 0.07434 Eigenvalues --- 0.07662 0.07724 0.07848 0.08887 0.08943 Eigenvalues --- 0.09200 0.09256 0.09756 0.09876 0.10083 Eigenvalues --- 0.10296 0.10372 0.10744 0.10812 0.10847 Eigenvalues --- 0.11119 0.11441 0.12444 0.12871 0.13370 Eigenvalues --- 0.14166 0.14736 0.15325 0.15389 0.15683 Eigenvalues --- 0.15961 0.15974 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16007 0.16014 0.16031 0.16050 Eigenvalues --- 0.16166 0.16206 0.16434 0.16710 0.17239 Eigenvalues --- 0.17663 0.18235 0.18814 0.19160 0.19413 Eigenvalues --- 0.19815 0.20118 0.20400 0.20675 0.20840 Eigenvalues --- 0.21695 0.22358 0.22542 0.23051 0.23079 Eigenvalues --- 0.24207 0.24299 0.24801 0.25192 0.25260 Eigenvalues --- 0.25675 0.25777 0.25994 0.26701 0.26822 Eigenvalues --- 0.26981 0.27493 0.28120 0.28591 0.29699 Eigenvalues --- 0.30977 0.31170 0.31254 0.31385 0.31426 Eigenvalues --- 0.31568 0.31598 0.31626 0.31766 0.31792 Eigenvalues --- 0.31832 0.31961 0.32016 0.32086 0.32280 Eigenvalues --- 0.33226 0.33758 0.33918 0.34006 0.34052 Eigenvalues --- 0.34138 0.34140 0.34190 0.34232 0.34401 Eigenvalues --- 0.34411 0.34467 0.35242 0.36840 0.38581 Eigenvalues --- 0.40263 0.40751 0.41559 0.41637 0.42193 Eigenvalues --- 0.42586 0.43238 0.43405 0.43762 0.43809 Eigenvalues --- 0.43950 0.44208 0.44641 0.45179 0.45376 Eigenvalues --- 0.45874 0.46346 0.47458 0.50301 0.54355 Eigenvalues --- 0.54630 0.55376 0.56488 0.57194 0.57623 Eigenvalues --- 0.57749 0.58046 0.58141 0.58244 0.61532 Eigenvalues --- 0.80675 0.97826 1.00289 8.19066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.37544417D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.56D-05 SmlDif= 1.00D-05 RMS Error= 0.2286704197D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.20968 0.23220 -0.49169 -0.13504 0.18486 Iteration 1 RMS(Cart)= 0.00550270 RMS(Int)= 0.00001916 Iteration 2 RMS(Cart)= 0.00002012 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001213 ITry= 1 IFail=0 DXMaxC= 2.68D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52790 0.00003 0.00001 0.00000 0.00001 2.52792 R2 2.59788 -0.00020 -0.00017 -0.00032 -0.00049 2.59739 R3 2.84866 0.00014 0.00007 0.00005 0.00012 2.84878 R4 2.90843 0.00006 -0.00005 -0.00011 -0.00016 2.90827 R5 2.05594 0.00013 0.00017 0.00010 0.00027 2.05622 R6 2.68995 0.00032 -0.00026 0.00019 -0.00007 2.68988 R7 2.70107 0.00001 0.00036 -0.00022 0.00014 2.70121 R8 2.90519 0.00034 0.00013 0.00027 0.00040 2.90559 R9 2.07163 0.00004 0.00008 0.00006 0.00014 2.07177 R10 2.67067 0.00014 0.00008 0.00025 0.00034 2.67101 R11 2.85631 0.00000 0.00001 0.00013 0.00015 2.85646 R12 2.08536 0.00002 0.00003 -0.00006 -0.00003 2.08533 R13 2.68739 0.00011 -0.00020 0.00013 -0.00007 2.68733 R14 2.05417 0.00004 -0.00005 0.00008 0.00003 2.05420 R15 2.71281 0.00013 -0.00003 -0.00024 -0.00028 2.71254 R16 1.84110 0.00001 0.00002 0.00001 0.00003 1.84113 R17 1.83293 -0.00002 -0.00003 -0.00003 -0.00006 1.83287 R18 2.50285 0.00004 0.00000 -0.00002 -0.00002 2.50283 R19 2.31122 0.00015 0.00010 0.00003 0.00013 2.31135 R20 2.73676 0.00003 -0.00019 0.00002 -0.00017 2.73660 R21 2.06519 -0.00001 0.00001 -0.00006 -0.00005 2.06514 R22 2.06131 0.00005 0.00003 0.00011 0.00014 2.06145 R23 2.05811 0.00001 0.00002 0.00002 0.00004 2.05815 R24 2.89564 -0.00007 -0.00017 -0.00029 -0.00045 2.89519 R25 2.07445 0.00010 -0.00012 0.00019 0.00008 2.07452 R26 2.70557 0.00018 0.00072 0.00020 0.00092 2.70649 R27 2.88686 0.00006 -0.00021 0.00036 0.00015 2.88701 R28 2.89167 0.00015 0.00015 -0.00002 0.00013 2.89180 R29 2.07545 -0.00001 -0.00004 -0.00006 -0.00010 2.07534 R30 2.72118 0.00018 -0.00016 0.00014 -0.00002 2.72115 R31 2.64508 0.00003 0.00027 0.00007 0.00033 2.64541 R32 2.93020 -0.00016 0.00002 -0.00010 -0.00009 2.93011 R33 2.07368 0.00003 0.00004 0.00000 0.00004 2.07372 R34 2.67668 -0.00002 0.00028 -0.00004 0.00023 2.67691 R35 2.93907 0.00047 0.00086 0.00052 0.00138 2.94046 R36 2.07491 -0.00001 0.00001 -0.00005 -0.00004 2.07488 R37 2.67940 0.00033 -0.00011 0.00046 0.00035 2.67975 R38 2.06041 0.00010 0.00008 0.00004 0.00012 2.06053 R39 2.70348 0.00001 0.00021 -0.00018 0.00002 2.70351 R40 1.85109 -0.00005 0.00002 -0.00006 -0.00004 1.85105 R41 1.83299 0.00002 0.00003 0.00002 0.00005 1.83304 R42 2.53710 -0.00002 -0.00005 -0.00021 -0.00022 2.53688 R43 2.29492 0.00028 0.00005 0.00014 0.00019 2.29512 R44 6.95773 -0.00010 0.00302 0.00303 0.00598 6.96371 R45 2.74331 -0.00016 -0.00022 -0.00050 -0.00073 2.74259 R46 5.74078 0.00020 0.01315 0.00913 0.02235 5.76313 R47 2.05856 0.00002 0.00006 0.00001 0.00007 2.05863 R48 2.06203 0.00000 0.00006 0.00004 0.00010 2.06213 R49 2.06413 0.00009 -0.00008 0.00018 0.00010 2.06423 R50 7.47726 -0.00003 0.00879 0.00323 0.01202 7.48929 R51 2.93859 0.00000 -0.00014 0.00025 0.00009 2.93869 R52 2.07046 -0.00005 0.00003 -0.00015 -0.00012 2.07034 R53 2.68426 0.00023 -0.00010 0.00035 0.00026 2.68452 R54 2.88705 0.00016 0.00007 0.00042 0.00048 2.88753 R55 2.89999 0.00013 0.00023 0.00019 0.00043 2.90042 R56 2.06677 0.00009 0.00007 0.00007 0.00014 2.06691 R57 2.68165 -0.00007 0.00017 -0.00004 0.00013 2.68178 R58 2.67170 0.00009 -0.00016 0.00011 -0.00005 2.67165 R59 2.89670 0.00021 0.00005 0.00017 0.00022 2.89692 R60 2.06462 0.00008 0.00008 0.00003 0.00011 2.06473 R61 2.67761 0.00010 -0.00001 0.00006 0.00005 2.67766 R62 2.89800 -0.00001 -0.00003 -0.00011 -0.00014 2.89786 R63 2.08013 0.00002 0.00001 0.00002 0.00003 2.08016 R64 2.68629 0.00005 0.00006 0.00014 0.00020 2.68649 R65 2.06545 0.00013 0.00014 0.00012 0.00026 2.06571 R66 1.83435 -0.00001 0.00002 0.00001 0.00003 1.83438 R67 1.84148 -0.00002 0.00003 -0.00002 0.00001 1.84149 R68 1.84233 0.00000 -0.00004 0.00002 -0.00001 1.84231 R69 2.53720 0.00007 0.00012 0.00000 0.00013 2.53733 R70 2.29280 -0.00002 0.00009 -0.00006 0.00004 2.29284 R71 6.57194 0.00004 -0.00138 -0.00268 -0.00406 6.56788 R72 2.72153 0.00010 -0.00006 0.00012 0.00006 2.72159 R73 4.91144 0.00003 -0.00156 -0.00006 -0.00162 4.90982 R74 2.06691 -0.00002 0.00003 -0.00005 -0.00002 2.06689 R75 2.06658 0.00001 0.00002 -0.00002 0.00000 2.06658 R76 2.05948 0.00001 0.00002 0.00000 0.00001 2.05949 A1 2.17561 0.00009 0.00018 0.00037 0.00055 2.17616 A2 2.14640 0.00013 0.00014 0.00068 0.00082 2.14723 A3 1.95674 -0.00021 -0.00032 -0.00106 -0.00138 1.95536 A4 1.93823 0.00002 -0.00007 -0.00026 -0.00034 1.93790 A5 1.94127 -0.00024 0.00035 -0.00050 -0.00015 1.94112 A6 1.97319 -0.00009 -0.00052 0.00021 -0.00031 1.97288 A7 1.84837 -0.00002 0.00009 0.00019 0.00029 1.84866 A8 1.91876 -0.00003 -0.00022 0.00064 0.00042 1.91918 A9 1.83750 0.00039 0.00043 -0.00028 0.00015 1.83766 A10 1.96808 0.00010 0.00002 0.00014 0.00016 1.96824 A11 1.85445 0.00012 0.00041 0.00023 0.00064 1.85508 A12 1.93431 -0.00027 -0.00075 -0.00073 -0.00147 1.93283 A13 1.86108 -0.00015 0.00016 -0.00059 -0.00043 1.86065 A14 1.97911 0.00023 0.00043 0.00056 0.00099 1.98010 A15 1.85719 -0.00003 -0.00024 0.00040 0.00015 1.85734 A16 1.94300 -0.00012 -0.00024 -0.00037 -0.00061 1.94239 A17 1.88836 0.00013 0.00020 0.00064 0.00084 1.88920 A18 1.85925 0.00002 0.00027 -0.00015 0.00013 1.85938 A19 1.89580 0.00005 -0.00030 0.00014 -0.00016 1.89564 A20 1.95727 -0.00003 0.00004 -0.00018 -0.00014 1.95713 A21 1.91897 -0.00005 0.00005 -0.00005 -0.00001 1.91897 A22 2.13375 0.00000 0.00010 -0.00020 -0.00010 2.13364 A23 2.07698 -0.00001 0.00009 0.00012 0.00021 2.07719 A24 2.07239 0.00001 -0.00020 0.00009 -0.00011 2.07228 A25 1.99582 0.00010 -0.00002 0.00007 0.00005 1.99587 A26 2.06315 -0.00020 0.00012 0.00056 0.00068 2.06384 A27 1.91029 -0.00010 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0.00000 -0.00031 0.00019 -0.00012 0.86025 D161 -1.19870 -0.00001 0.00001 0.00004 0.00005 -1.19865 D162 0.90673 -0.00004 -0.00044 0.00015 -0.00029 0.90644 D163 -1.16449 -0.00004 -0.00042 0.00042 -0.00001 -1.16450 D164 3.05963 -0.00005 -0.00011 0.00026 0.00016 3.05979 D165 -1.23913 0.00000 -0.00023 -0.00001 -0.00023 -1.23936 D166 2.97284 0.00001 -0.00021 0.00026 0.00005 2.97288 D167 0.91377 0.00000 0.00010 0.00011 0.00021 0.91398 D168 -0.97721 0.00003 -0.00007 0.00022 0.00015 -0.97706 D169 -3.07147 -0.00001 0.00003 0.00023 0.00026 -3.07121 D170 1.10133 0.00007 -0.00021 0.00061 0.00040 1.10173 D171 -2.84927 -0.00006 -0.00089 -0.00073 -0.00162 -2.85088 D172 -0.73952 0.00001 -0.00100 -0.00036 -0.00137 -0.74089 D173 1.30110 -0.00002 -0.00075 -0.00066 -0.00141 1.29969 D174 -0.96848 -0.00002 0.00059 -0.00075 -0.00016 -0.96865 D175 1.09142 -0.00002 0.00048 -0.00099 -0.00051 1.09091 D176 -3.09714 -0.00007 0.00045 -0.00137 -0.00092 -3.09806 D177 1.10563 0.00001 0.00055 -0.00074 -0.00019 1.10544 D178 -3.11766 0.00001 0.00045 -0.00098 -0.00054 -3.11819 D179 -1.02303 -0.00005 0.00041 -0.00136 -0.00095 -1.02398 D180 3.13836 -0.00003 0.00070 -0.00123 -0.00053 3.13784 D181 -1.08492 -0.00003 0.00059 -0.00146 -0.00087 -1.08579 D182 1.00971 -0.00008 0.00056 -0.00184 -0.00129 1.00842 D183 -0.73113 0.00001 -0.00155 -0.00013 -0.00167 -0.73280 D184 1.42438 0.00002 -0.00134 0.00008 -0.00126 1.42312 D185 -2.80904 -0.00002 -0.00121 -0.00047 -0.00168 -2.81072 D186 -1.02064 0.00004 0.00038 0.00042 0.00081 -1.01983 D187 1.01931 0.00002 -0.00026 0.00049 0.00023 1.01954 D188 3.11939 -0.00004 0.00004 -0.00023 -0.00019 3.11921 D189 -3.09302 0.00002 0.00011 0.00060 0.00071 -3.09231 D190 -1.05307 -0.00001 -0.00053 0.00066 0.00013 -1.05294 D191 1.04701 -0.00007 -0.00023 -0.00005 -0.00028 1.04673 D192 1.10201 0.00004 0.00049 0.00060 0.00109 1.10310 D193 -3.14123 0.00001 -0.00015 0.00066 0.00051 -3.14072 D194 -1.04114 -0.00005 0.00016 -0.00006 0.00010 -1.04105 D195 -0.74438 -0.00001 -0.00021 -0.00053 -0.00075 -0.74512 D196 -2.86868 -0.00005 -0.00040 -0.00078 -0.00119 -2.86987 D197 1.34444 -0.00004 0.00006 -0.00083 -0.00077 1.34367 D198 -0.16306 0.00008 -0.00048 0.00350 0.00301 -0.16004 D199 3.03170 -0.00002 -0.00032 -0.00241 -0.00273 3.02897 D200 -2.61877 -0.00007 -0.00116 -0.00057 -0.00174 -2.62051 D201 -1.68317 -0.00006 0.00253 0.00045 0.00297 -1.68021 D202 -2.00596 -0.00008 0.00300 0.00091 0.00393 -2.00203 D203 -2.31179 -0.00009 0.00307 0.00064 0.00371 -2.30808 D204 0.74471 0.00003 0.00223 0.00414 0.00635 0.75106 D205 0.42192 0.00001 0.00269 0.00460 0.00731 0.42923 D206 0.11609 0.00000 0.00276 0.00433 0.00709 0.12318 D207 -1.06724 -0.00002 -0.00107 -0.00087 -0.00193 -1.06917 D208 1.09383 0.00002 -0.00103 -0.00063 -0.00165 1.09217 D209 -3.12535 -0.00002 -0.00104 -0.00090 -0.00193 -3.12728 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.026800 0.001800 NO RMS Displacement 0.005508 0.001200 NO Predicted change in Energy=-1.095133D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:45:46 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732663 -0.027605 1.659644 2 6 0 -3.336857 -1.463113 -0.160139 3 6 0 -4.487492 -0.788304 -0.927709 4 6 0 -4.678965 0.686515 -0.537356 5 6 0 -4.254667 0.935512 0.891919 6 1 0 -5.403752 -1.312353 -0.631422 7 1 0 -4.052512 1.304287 -1.203422 8 1 0 -4.390254 1.928989 1.311753 9 1 0 -3.316739 -2.534481 -0.349172 10 8 0 -3.500820 -1.317801 1.246322 11 8 0 -2.059296 -0.892088 -0.451691 12 8 0 -4.345486 -0.987866 -2.319762 13 1 0 -3.773382 -0.291514 -2.689924 14 8 0 -6.053078 0.985874 -0.748270 15 1 0 -6.170713 1.948628 -0.749869 16 6 0 -3.203908 0.224936 3.048612 17 8 0 -3.661816 -0.478503 4.073131 18 8 0 -2.327067 1.060327 3.219713 19 6 0 -4.766197 -1.402569 3.919614 20 1 0 -5.552908 -0.967024 3.298609 21 1 0 -4.410184 -2.336911 3.483422 22 1 0 -5.137125 -1.568951 4.930025 23 6 0 -0.378304 -0.254364 -1.933319 24 6 0 0.953030 -1.049947 -0.043205 25 6 0 0.966567 -2.343274 -0.861049 26 6 0 -0.490903 -2.678512 -1.270437 27 6 0 -1.327543 -1.402653 -1.576089 28 1 0 0.231547 -0.542245 -2.799545 29 1 0 1.339208 -3.143526 -0.209175 30 1 0 -0.417827 -3.254041 -2.202628 31 1 0 -2.011165 -1.598021 -2.402787 32 1 0 0.278750 -1.214797 0.807834 33 8 0 0.470344 0.060018 -0.823276 34 8 0 2.153833 -0.654453 0.557922 35 8 0 1.749712 -2.233722 -2.036344 36 1 0 2.666454 -2.472020 -1.786769 37 8 0 -1.170083 -3.402619 -0.257875 38 1 0 -0.843803 -4.316079 -0.264290 39 6 0 -1.193476 0.975891 -2.328237 40 8 0 -0.778951 2.114228 -1.749828 41 8 0 -2.116736 0.917951 -3.115193 42 6 0 -1.423337 3.326471 -2.220516 43 1 0 -0.901213 4.139646 -1.717638 44 1 0 -1.317654 3.408290 -3.303530 45 1 0 -2.484325 3.320266 -1.960747 46 6 0 3.767966 1.133052 0.310374 47 6 0 5.199074 0.085238 1.903002 48 6 0 4.863385 -1.304622 1.345041 49 6 0 4.425679 -1.200011 -0.120399 50 6 0 3.251700 -0.222130 -0.251089 51 1 0 4.639845 1.433013 -0.281354 52 1 0 4.034938 -1.721914 1.922392 53 1 0 5.261725 -0.802870 -0.716225 54 1 0 2.942247 -0.119188 -1.294436 55 1 0 5.305449 0.056517 2.991197 56 8 0 4.142945 1.005225 1.674603 57 8 0 6.406146 0.476414 1.279525 58 1 0 6.796602 1.211018 1.779707 59 8 0 5.944949 -2.211895 1.466888 60 1 0 6.750058 -1.718286 1.226575 61 8 0 4.062198 -2.484168 -0.610152 62 1 0 4.734937 -3.106609 -0.277832 63 6 0 2.683093 2.206932 0.242095 64 8 0 2.568152 2.942886 -0.875040 65 8 0 1.887663 2.387357 1.140360 66 6 0 3.530896 2.910232 -1.945664 67 1 0 4.516094 3.235649 -1.599562 68 1 0 3.594222 1.918350 -2.401833 69 1 0 3.157785 3.620755 -2.683014 70 19 0 -0.588227 1.607559 1.251453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391326 0.0580216 0.0567109 Leave Link 202 at Wed Oct 22 23:45:46 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.5757465496 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:45:46 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:45:47 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:45:47 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000838 -0.000553 0.000886 Rot= 1.000000 -0.000019 -0.000051 -0.000005 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= -2771.81962528552 Leave Link 401 at Wed Oct 22 23:45:59 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00117987164 DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00117987164 IErMin= 1 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=2.50D-03 OVMax= 2.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 E= -2772.00137760769 Delta-E= -0.000197736059 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00137760769 IErMin= 2 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.106D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=4.34D-04 DE=-1.98D-04 OVMax= 5.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.51D-06 CP: 1.00D+00 1.07D+00 E= -2772.00137773800 Delta-E= -0.000000130303 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00137773800 IErMin= 2 ErrMin= 3.20D-05 ErrMax= 7.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.641D+00 0.408D+00 Coeff: -0.484D-01 0.641D+00 0.408D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=3.40D-04 DE=-1.30D-07 OVMax= 5.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.09D+00 4.55D-01 E= -2772.00138065238 Delta-E= -0.000002914379 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00138065238 IErMin= 4 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.195D+00 0.251D+00 0.571D+00 Coeff: -0.170D-01 0.195D+00 0.251D+00 0.571D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.08D-07 MaxDP=1.30D-04 DE=-2.91D-06 OVMax= 1.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 1.09D+00 5.39D-01 6.86D-01 E= -2772.00138094086 Delta-E= -0.000000288484 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00138094086 IErMin= 5 ErrMin= 5.66D-06 ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 4.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.616D-01 0.112D+00 0.328D+00 0.504D+00 Coeff: -0.589D-02 0.616D-01 0.112D+00 0.328D+00 0.504D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=2.61D-05 DE=-2.88D-07 OVMax= 2.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.09D+00 5.54D-01 7.45D-01 6.85D-01 E= -2772.00138096865 Delta-E= -0.000000027787 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00138096865 IErMin= 6 ErrMin= 8.93D-07 ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.588D-02 0.908D-02 0.583D-01 0.219D+00 0.720D+00 Coeff: 0.122D-03-0.588D-02 0.908D-02 0.583D-01 0.219D+00 0.720D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.81D-08 MaxDP=6.93D-06 DE=-2.78D-08 OVMax= 9.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 1.00D+00 1.09D+00 5.59D-01 7.62D-01 7.35D-01 CP: 7.79D-01 E= -2772.00138097001 Delta-E= -0.000000001362 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00138097001 IErMin= 7 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-03-0.957D-02-0.564D-02 0.252D-02 0.774D-01 0.415D+00 Coeff-Com: 0.520D+00 Coeff: 0.627D-03-0.957D-02-0.564D-02 0.252D-02 0.774D-01 0.415D+00 Coeff: 0.520D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=2.16D-06 DE=-1.36D-09 OVMax= 2.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.09D+00 5.59D-01 7.65D-01 7.53D-01 CP: 8.47D-01 6.27D-01 E= -2772.00138097055 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00138097055 IErMin= 8 ErrMin= 6.72D-08 ErrMax= 6.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.273D-02-0.276D-02-0.448D-02 0.679D-02 0.810D-01 Coeff-Com: 0.186D+00 0.736D+00 Coeff: 0.202D-03-0.273D-02-0.276D-02-0.448D-02 0.679D-02 0.810D-01 Coeff: 0.186D+00 0.736D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=5.26D-07 DE=-5.40D-10 OVMax= 1.09D-06 SCF Done: E(RB3LYP) = -2772.00138097 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0072 KE= 2.752227480210D+03 PE=-1.846739318659D+04 EE= 6.949588578863D+03 Leave Link 502 at Wed Oct 22 23:48:17 2014, MaxMem= 1048576000 cpu: 1099.7 (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 Wed Oct 22 23:48:18 2014, MaxMem= 1048576000 cpu: 3.7 (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 Wed Oct 22 23:48:18 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 Wed Oct 22 23:49:13 2014, MaxMem= 1048576000 cpu: 436.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.67941701D+00 1.23168160D+00-6.98038877D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023661 -0.000110022 -0.000114572 2 6 0.000466124 0.000189265 -0.000319017 3 6 -0.000001294 -0.000085718 0.000172397 4 6 0.000158981 0.000143211 -0.000013091 5 6 -0.000043366 -0.000065588 -0.000045192 6 1 -0.000054925 0.000052605 -0.000039845 7 1 -0.000085249 0.000064047 0.000008053 8 1 0.000060361 0.000029877 0.000007405 9 1 -0.000057734 -0.000061981 0.000006482 10 8 -0.000121809 -0.000030899 0.000287535 11 8 -0.000200983 -0.000110528 -0.000054619 12 8 -0.000012863 -0.000139485 -0.000072305 13 1 -0.000031733 0.000036492 -0.000019628 14 8 -0.000155053 0.000006026 -0.000040276 15 1 0.000005944 -0.000015060 0.000017336 16 6 -0.000045530 0.000099654 -0.000010798 17 8 0.000045114 0.000020440 0.000052326 18 8 -0.000066032 0.000030606 0.000183741 19 6 -0.000101172 -0.000047498 -0.000040924 20 1 0.000005819 0.000010962 0.000015904 21 1 0.000003852 0.000005230 -0.000011639 22 1 0.000019427 0.000004697 0.000007698 23 6 -0.000164548 -0.000243490 0.000270026 24 6 0.000061901 -0.000074821 0.000171774 25 6 -0.000052906 -0.000152630 -0.000075331 26 6 0.000378598 0.000109343 -0.000173953 27 6 -0.000027283 0.000279569 0.000055040 28 1 0.000036393 0.000028819 -0.000112844 29 1 -0.000005533 0.000006212 0.000064188 30 1 -0.000077634 0.000014614 -0.000007584 31 1 0.000008100 -0.000075220 -0.000026207 32 1 0.000002923 0.000006163 0.000003372 33 8 -0.000010390 0.000239500 -0.000101062 34 8 0.000014167 0.000079137 -0.000125485 35 8 -0.000030915 0.000045414 -0.000016328 36 1 -0.000008127 -0.000055556 -0.000010232 37 8 -0.000117986 -0.000154439 0.000189878 38 1 0.000021871 0.000010668 -0.000027264 39 6 0.000487889 0.000013937 0.000063508 40 8 -0.000147902 0.000063006 -0.000228042 41 8 -0.000216556 0.000055735 -0.000051221 42 6 0.000384151 -0.000049183 0.000068731 43 1 -0.000022404 0.000018098 -0.000031675 44 1 -0.000143330 -0.000039890 -0.000027129 45 1 -0.000062368 0.000017777 0.000009942 46 6 0.000056482 0.000018412 -0.000251002 47 6 -0.000119074 0.000022817 -0.000012323 48 6 -0.000013282 0.000086414 0.000150219 49 6 -0.000068451 0.000116033 -0.000086897 50 6 -0.000072980 -0.000205890 0.000097563 51 1 -0.000006225 -0.000035579 -0.000002601 52 1 -0.000032661 0.000001949 0.000037614 53 1 0.000016933 -0.000006637 -0.000009626 54 1 0.000002703 0.000088296 -0.000053437 55 1 0.000015375 0.000018105 0.000049500 56 8 0.000058824 -0.000023210 0.000128127 57 8 0.000062285 0.000005601 0.000009262 58 1 -0.000031523 -0.000003127 -0.000015375 59 8 0.000066346 -0.000064284 -0.000091962 60 1 0.000000389 -0.000001359 0.000048034 61 8 -0.000010808 -0.000069388 0.000038592 62 1 0.000046127 0.000013439 0.000018339 63 6 0.000069968 0.000407620 0.000143565 64 8 0.000066689 -0.000125362 0.000041293 65 8 -0.000060152 -0.000147727 -0.000146772 66 6 0.000048020 -0.000018976 -0.000068551 67 1 -0.000022395 -0.000004339 0.000017525 68 1 -0.000016076 -0.000026125 0.000002475 69 1 -0.000013446 -0.000006027 0.000000141 70 19 -0.000162718 -0.000209751 0.000097221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487889 RMS 0.000112453 Leave Link 716 at Wed Oct 22 23:49:13 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. Internal Forces: Max 0.000647587 RMS 0.000077297 Search for a local minimum. Step number 26 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77297D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -1.27D-05 DEPred=-1.10D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 1.1031D+00 1.7116D-01 Trust test= 1.16D+00 RLast= 5.71D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00129 0.00267 0.00412 0.00484 0.00548 Eigenvalues --- 0.00602 0.00644 0.00724 0.00828 0.00901 Eigenvalues --- 0.01248 0.01292 0.01400 0.01494 0.01521 Eigenvalues --- 0.01534 0.01543 0.01547 0.01591 0.01610 Eigenvalues --- 0.01683 0.01745 0.01805 0.01944 0.02019 Eigenvalues --- 0.02109 0.02173 0.02260 0.02338 0.02485 Eigenvalues --- 0.02631 0.02801 0.02954 0.03118 0.03329 Eigenvalues --- 0.03554 0.03605 0.03780 0.03906 0.04083 Eigenvalues --- 0.04223 0.04345 0.04501 0.04557 0.04646 Eigenvalues --- 0.04756 0.04906 0.04931 0.04975 0.05106 Eigenvalues --- 0.05200 0.05288 0.05394 0.05454 0.05587 Eigenvalues --- 0.05607 0.05868 0.05951 0.06087 0.06225 Eigenvalues --- 0.06393 0.06527 0.06623 0.06879 0.06950 Eigenvalues --- 0.07039 0.07116 0.07233 0.07359 0.07433 Eigenvalues --- 0.07626 0.07691 0.07850 0.08887 0.08968 Eigenvalues --- 0.09141 0.09264 0.09749 0.09882 0.10077 Eigenvalues --- 0.10313 0.10422 0.10750 0.10811 0.10850 Eigenvalues --- 0.11200 0.11540 0.12395 0.12826 0.13325 Eigenvalues --- 0.13985 0.14766 0.15260 0.15333 0.15688 Eigenvalues --- 0.15935 0.15973 0.15997 0.15999 0.16001 Eigenvalues --- 0.16002 0.16007 0.16010 0.16027 0.16035 Eigenvalues --- 0.16163 0.16211 0.16269 0.16681 0.17244 Eigenvalues --- 0.17616 0.18199 0.18769 0.19225 0.19355 Eigenvalues --- 0.19797 0.20110 0.20409 0.20665 0.20860 Eigenvalues --- 0.21639 0.22403 0.22743 0.23054 0.23144 Eigenvalues --- 0.24206 0.24460 0.24800 0.25178 0.25397 Eigenvalues --- 0.25655 0.25799 0.25969 0.26752 0.26819 Eigenvalues --- 0.27098 0.27524 0.28161 0.28761 0.29529 Eigenvalues --- 0.30626 0.31178 0.31246 0.31377 0.31431 Eigenvalues --- 0.31553 0.31594 0.31606 0.31765 0.31783 Eigenvalues --- 0.31845 0.31957 0.32024 0.32082 0.32277 Eigenvalues --- 0.32705 0.33247 0.33882 0.34005 0.34052 Eigenvalues --- 0.34124 0.34141 0.34154 0.34204 0.34347 Eigenvalues --- 0.34402 0.34411 0.34994 0.36598 0.38398 Eigenvalues --- 0.39997 0.40755 0.41610 0.41809 0.42337 Eigenvalues --- 0.42655 0.42887 0.43534 0.43656 0.43811 Eigenvalues --- 0.43929 0.44170 0.44687 0.45101 0.45321 Eigenvalues --- 0.45529 0.46231 0.47508 0.49543 0.54556 Eigenvalues --- 0.54626 0.55351 0.56516 0.57247 0.57627 Eigenvalues --- 0.57732 0.58093 0.58139 0.58263 0.61223 Eigenvalues --- 0.80834 0.97749 0.99839 8.23722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.14573063D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.67D-05 SmlDif= 1.00D-05 RMS Error= 0.1631972863D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.06629 0.31867 -0.73095 0.19572 0.15027 Iteration 1 RMS(Cart)= 0.00266331 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 ITry= 1 IFail=0 DXMaxC= 1.54D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52792 0.00003 0.00001 0.00003 0.00004 2.52796 R2 2.59739 0.00001 -0.00026 0.00002 -0.00024 2.59714 R3 2.84878 0.00018 0.00018 0.00000 0.00018 2.84896 R4 2.90827 0.00011 -0.00003 0.00015 0.00012 2.90839 R5 2.05622 0.00006 0.00010 0.00012 0.00023 2.05644 R6 2.68988 0.00034 0.00012 0.00027 0.00038 2.69026 R7 2.70121 -0.00005 0.00004 -0.00054 -0.00050 2.70071 R8 2.90559 0.00017 0.00028 0.00025 0.00053 2.90612 R9 2.07177 0.00001 0.00003 0.00003 0.00006 2.07182 R10 2.67101 0.00009 0.00021 0.00005 0.00026 2.67127 R11 2.85646 0.00003 0.00005 0.00002 0.00008 2.85654 R12 2.08533 -0.00002 0.00005 -0.00016 -0.00011 2.08522 R13 2.68733 0.00014 -0.00004 0.00032 0.00029 2.68761 R14 2.05420 0.00002 0.00000 0.00005 0.00005 2.05425 R15 2.71254 0.00014 -0.00001 -0.00039 -0.00041 2.71213 R16 1.84113 0.00001 0.00003 0.00002 0.00005 1.84118 R17 1.83287 -0.00001 0.00000 -0.00004 -0.00004 1.83283 R18 2.50283 0.00005 0.00003 0.00004 0.00007 2.50290 R19 2.31135 0.00000 0.00006 0.00002 0.00008 2.31142 R20 2.73660 0.00007 0.00001 0.00006 0.00007 2.73666 R21 2.06514 -0.00002 -0.00002 -0.00005 -0.00006 2.06507 R22 2.06145 0.00001 0.00003 0.00000 0.00003 2.06148 R23 2.05815 0.00000 0.00000 0.00002 0.00003 2.05818 R24 2.89519 -0.00001 -0.00022 -0.00039 -0.00060 2.89459 R25 2.07452 0.00010 0.00000 0.00026 0.00026 2.07478 R26 2.70649 0.00003 0.00038 0.00008 0.00047 2.70696 R27 2.88701 -0.00007 -0.00013 0.00014 0.00001 2.88703 R28 2.89180 0.00007 0.00017 0.00011 0.00028 2.89208 R29 2.07534 0.00000 -0.00014 0.00011 -0.00003 2.07532 R30 2.72115 0.00016 -0.00002 0.00033 0.00032 2.72147 R31 2.64541 -0.00004 0.00016 -0.00006 0.00010 2.64551 R32 2.93011 -0.00014 -0.00001 -0.00037 -0.00038 2.92973 R33 2.07372 0.00003 -0.00001 0.00008 0.00006 2.07378 R34 2.67691 0.00001 0.00024 -0.00011 0.00012 2.67703 R35 2.94046 0.00012 0.00081 -0.00003 0.00077 2.94123 R36 2.07488 -0.00001 -0.00008 0.00003 -0.00005 2.07483 R37 2.67975 0.00023 0.00032 0.00021 0.00053 2.68028 R38 2.06053 0.00003 0.00006 0.00004 0.00010 2.06063 R39 2.70351 -0.00006 0.00006 -0.00023 -0.00017 2.70333 R40 1.85105 0.00000 0.00001 -0.00002 -0.00001 1.85104 R41 1.83304 0.00000 0.00003 -0.00002 0.00002 1.83306 R42 2.53688 -0.00010 -0.00007 -0.00024 -0.00033 2.53655 R43 2.29512 0.00019 0.00008 0.00017 0.00026 2.29537 R44 6.96371 -0.00009 0.00153 0.00081 0.00237 6.96609 R45 2.74259 -0.00012 -0.00028 -0.00030 -0.00060 2.74199 R46 5.76313 0.00010 0.00401 0.01066 0.01463 5.77776 R47 2.05863 -0.00001 0.00005 -0.00007 -0.00002 2.05862 R48 2.06213 0.00000 0.00001 0.00005 0.00006 2.06219 R49 2.06423 0.00007 0.00007 0.00011 0.00018 2.06441 R50 7.48929 0.00001 0.00137 0.00943 0.01081 7.50010 R51 2.93869 -0.00001 0.00024 0.00002 0.00026 2.93895 R52 2.07034 -0.00001 -0.00012 0.00005 -0.00007 2.07027 R53 2.68452 0.00013 0.00012 0.00019 0.00030 2.68483 R54 2.88753 -0.00001 0.00028 -0.00017 0.00011 2.88764 R55 2.90042 -0.00002 0.00028 -0.00035 -0.00006 2.90035 R56 2.06691 0.00005 0.00005 0.00009 0.00014 2.06704 R57 2.68178 -0.00009 -0.00001 -0.00011 -0.00011 2.68167 R58 2.67165 0.00004 0.00003 -0.00004 -0.00001 2.67164 R59 2.89692 0.00012 0.00013 0.00028 0.00042 2.89734 R60 2.06473 0.00004 0.00004 0.00006 0.00010 2.06484 R61 2.67766 0.00009 0.00000 0.00019 0.00019 2.67785 R62 2.89786 -0.00001 -0.00017 0.00009 -0.00008 2.89777 R63 2.08016 0.00002 -0.00003 0.00007 0.00005 2.08021 R64 2.68649 0.00003 0.00017 -0.00004 0.00013 2.68662 R65 2.06571 0.00006 0.00013 0.00009 0.00022 2.06593 R66 1.83438 -0.00003 0.00003 -0.00005 -0.00002 1.83436 R67 1.84149 -0.00001 0.00001 -0.00002 0.00000 1.84149 R68 1.84231 0.00003 0.00001 0.00002 0.00004 1.84235 R69 2.53733 -0.00010 -0.00002 -0.00010 -0.00012 2.53721 R70 2.29284 -0.00008 -0.00001 -0.00003 -0.00004 2.29280 R71 6.56788 0.00010 0.00141 0.00174 0.00315 6.57102 R72 2.72159 0.00003 0.00004 0.00000 0.00004 2.72163 R73 4.90982 0.00000 -0.00069 -0.00031 -0.00100 4.90882 R74 2.06689 -0.00002 -0.00002 -0.00002 -0.00004 2.06685 R75 2.06658 0.00002 0.00003 0.00001 0.00004 2.06662 R76 2.05949 0.00000 0.00000 0.00000 0.00001 2.05950 A1 2.17616 -0.00005 0.00015 0.00006 0.00021 2.17637 A2 2.14723 -0.00002 0.00015 0.00004 0.00020 2.14742 A3 1.95536 0.00008 -0.00030 -0.00008 -0.00039 1.95497 A4 1.93790 0.00003 -0.00045 0.00021 -0.00024 1.93765 A5 1.94112 -0.00024 -0.00016 -0.00025 -0.00040 1.94072 A6 1.97288 0.00005 0.00024 0.00005 0.00029 1.97317 A7 1.84866 -0.00002 0.00012 -0.00029 -0.00017 1.84849 A8 1.91918 -0.00014 0.00002 0.00045 0.00047 1.91965 A9 1.83766 0.00033 0.00026 -0.00020 0.00005 1.83771 A10 1.96824 0.00008 0.00024 0.00026 0.00050 1.96874 A11 1.85508 0.00008 0.00011 0.00032 0.00043 1.85551 A12 1.93283 -0.00012 -0.00043 -0.00014 -0.00057 1.93226 A13 1.86065 -0.00013 -0.00026 -0.00049 -0.00075 1.85989 A14 1.98010 0.00010 0.00043 0.00022 0.00064 1.98074 A15 1.85734 -0.00002 -0.00012 -0.00019 -0.00031 1.85703 A16 1.94239 -0.00006 -0.00031 0.00000 -0.00031 1.94208 A17 1.88920 0.00008 0.00056 0.00043 0.00099 1.89019 A18 1.85938 -0.00001 -0.00007 -0.00015 -0.00022 1.85916 A19 1.89564 0.00008 -0.00002 0.00023 0.00021 1.89585 A20 1.95713 -0.00007 -0.00003 -0.00041 -0.00044 1.95669 A21 1.91897 -0.00003 -0.00012 -0.00007 -0.00019 1.91878 A22 2.13364 0.00006 0.00007 -0.00002 0.00005 2.13370 A23 2.07719 -0.00006 -0.00005 -0.00005 -0.00010 2.07709 A24 2.07228 0.00000 -0.00002 0.00006 0.00004 2.07232 A25 1.99587 0.00013 0.00002 -0.00021 -0.00018 1.99569 A26 2.06384 -0.00065 0.00056 -0.00021 0.00035 2.06419 A27 1.90950 0.00000 -0.00035 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-0.00002 -0.00030 -0.00032 0.85993 D161 -1.19865 -0.00002 0.00012 -0.00061 -0.00049 -1.19915 D162 0.90644 -0.00001 0.00010 -0.00045 -0.00035 0.90609 D163 -1.16450 -0.00002 0.00015 -0.00057 -0.00042 -1.16491 D164 3.05979 -0.00005 0.00029 -0.00089 -0.00060 3.05919 D165 -1.23936 0.00001 0.00003 -0.00024 -0.00021 -1.23957 D166 2.97288 0.00000 0.00009 -0.00037 -0.00028 2.97260 D167 0.91398 -0.00003 0.00023 -0.00068 -0.00046 0.91352 D168 -0.97706 0.00002 -0.00035 0.00040 0.00005 -0.97700 D169 -3.07121 -0.00002 -0.00021 0.00008 -0.00013 -3.07133 D170 1.10173 -0.00001 -0.00006 -0.00004 -0.00010 1.10163 D171 -2.85088 -0.00002 -0.00102 -0.00054 -0.00156 -2.85244 D172 -0.74089 -0.00001 -0.00085 -0.00051 -0.00136 -0.74225 D173 1.29969 -0.00001 -0.00096 -0.00034 -0.00131 1.29839 D174 -0.96865 0.00000 0.00042 -0.00020 0.00022 -0.96842 D175 1.09091 0.00000 0.00030 0.00002 0.00033 1.09124 D176 -3.09806 -0.00004 0.00018 -0.00047 -0.00029 -3.09835 D177 1.10544 0.00000 0.00052 -0.00021 0.00031 1.10575 D178 -3.11819 0.00001 0.00041 0.00001 0.00042 -3.11778 D179 -1.02398 -0.00004 0.00028 -0.00048 -0.00020 -1.02417 D180 3.13784 -0.00001 0.00020 0.00001 0.00022 3.13805 D181 -1.08579 -0.00001 0.00009 0.00023 0.00032 -1.08547 D182 1.00842 -0.00005 -0.00004 -0.00026 -0.00029 1.00813 D183 -0.73280 0.00003 -0.00056 0.00113 0.00057 -0.73223 D184 1.42312 0.00003 -0.00024 0.00086 0.00062 1.42374 D185 -2.81072 0.00001 -0.00057 0.00102 0.00045 -2.81027 D186 -1.01983 0.00002 -0.00069 0.00044 -0.00025 -1.02008 D187 1.01954 0.00000 -0.00078 0.00033 -0.00045 1.01909 D188 3.11921 -0.00003 -0.00085 -0.00036 -0.00120 3.11801 D189 -3.09231 0.00002 -0.00088 0.00041 -0.00047 -3.09277 D190 -1.05294 -0.00001 -0.00097 0.00030 -0.00067 -1.05360 D191 1.04673 -0.00004 -0.00103 -0.00039 -0.00142 1.04531 D192 1.10310 -0.00002 -0.00081 0.00047 -0.00034 1.10276 D193 -3.14072 -0.00004 -0.00090 0.00036 -0.00054 -3.14126 D194 -1.04105 -0.00007 -0.00097 -0.00032 -0.00130 -1.04234 D195 -0.74512 0.00000 -0.00050 -0.00013 -0.00063 -0.74576 D196 -2.86987 0.00000 -0.00069 -0.00040 -0.00109 -2.87096 D197 1.34367 -0.00003 -0.00048 -0.00058 -0.00105 1.34261 D198 -0.16004 0.00001 -0.00059 0.00026 -0.00033 -0.16037 D199 3.02897 0.00012 0.00123 0.00275 0.00398 3.03294 D200 -2.62051 0.00001 -0.00039 0.00071 0.00032 -2.62019 D201 -1.68021 -0.00004 0.00109 0.00072 0.00181 -1.67839 D202 -2.00203 -0.00003 0.00134 0.00092 0.00226 -1.99976 D203 -2.30808 -0.00003 0.00114 0.00135 0.00248 -2.30560 D204 0.75106 -0.00009 0.00046 -0.00033 0.00012 0.75118 D205 0.42923 -0.00008 0.00070 -0.00013 0.00058 0.42981 D206 0.12318 -0.00008 0.00050 0.00029 0.00080 0.12398 D207 -1.06917 0.00000 -0.00082 0.00017 -0.00065 -1.06982 D208 1.09217 0.00000 -0.00069 0.00007 -0.00062 1.09155 D209 -3.12728 -0.00001 -0.00082 0.00007 -0.00075 -3.12803 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.015377 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-5.486469D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:49:13 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733694 -0.026985 1.659358 2 6 0 -3.338235 -1.463007 -0.160001 3 6 0 -4.488526 -0.787677 -0.927754 4 6 0 -4.680341 0.687418 -0.537507 5 6 0 -4.254814 0.936483 0.891433 6 1 0 -5.405330 -1.311040 -0.631826 7 1 0 -4.055663 1.306232 -1.204174 8 1 0 -4.389220 1.930220 1.311101 9 1 0 -3.319104 -2.534560 -0.348772 10 8 0 -3.502878 -1.317393 1.246556 11 8 0 -2.060465 -0.892826 -0.450983 12 8 0 -4.346057 -0.988252 -2.319753 13 1 0 -3.774867 -0.291240 -2.690158 14 8 0 -6.055199 0.985542 -0.746325 15 1 0 -6.173301 1.948210 -0.750381 16 6 0 -3.204907 0.225002 3.048517 17 8 0 -3.662110 -0.479740 4.072504 18 8 0 -2.329145 1.061423 3.220397 19 6 0 -4.766590 -1.403743 3.918997 20 1 0 -5.552143 -0.969396 3.295749 21 1 0 -4.409884 -2.339012 3.485325 22 1 0 -5.139229 -1.568033 4.929136 23 6 0 -0.379337 -0.255338 -1.932489 24 6 0 0.953082 -1.049817 -0.042718 25 6 0 0.966505 -2.343264 -0.860653 26 6 0 -0.490997 -2.679003 -1.268747 27 6 0 -1.328382 -1.403265 -1.574949 28 1 0 0.231067 -0.543583 -2.798380 29 1 0 1.339856 -3.143419 -0.209010 30 1 0 -0.419322 -3.255428 -2.200465 31 1 0 -2.011676 -1.599518 -2.401777 32 1 0 0.279724 -1.215075 0.808953 33 8 0 0.468939 0.060173 -0.822162 34 8 0 2.154066 -0.653752 0.557794 35 8 0 1.748817 -2.233565 -2.036567 36 1 0 2.665369 -2.473268 -1.787661 37 8 0 -1.169140 -3.402523 -0.254678 38 1 0 -0.841343 -4.315456 -0.260087 39 6 0 -1.193623 0.975172 -2.328465 40 8 0 -0.773633 2.114375 -1.756139 41 8 0 -2.120913 0.917033 -3.110863 42 6 0 -1.417199 3.326922 -2.226193 43 1 0 -0.893076 4.139336 -1.724184 44 1 0 -1.313857 3.408309 -3.309498 45 1 0 -2.477898 3.322633 -1.964814 46 6 0 3.768645 1.133224 0.311403 47 6 0 5.200994 0.084480 1.902611 48 6 0 4.865135 -1.304905 1.343662 49 6 0 4.426063 -1.199296 -0.121528 50 6 0 3.251933 -0.221515 -0.251100 51 1 0 4.639889 1.434105 -0.280724 52 1 0 4.037272 -1.722963 1.921403 53 1 0 5.261576 -0.801795 -0.717907 54 1 0 2.942321 -0.116949 -1.294360 55 1 0 5.308103 0.055032 2.990788 56 8 0 4.144563 1.004332 1.675442 57 8 0 6.407596 0.476361 1.278680 58 1 0 6.797512 1.211503 1.778472 59 8 0 5.947106 -2.212128 1.463411 60 1 0 6.751977 -1.718066 1.223243 61 8 0 4.063006 -2.483610 -0.611384 62 1 0 4.737109 -3.105161 -0.280103 63 6 0 2.682836 2.206403 0.245756 64 8 0 2.566430 2.942881 -0.870807 65 8 0 1.885756 2.382309 1.143427 66 6 0 3.528231 2.911716 -1.942351 67 1 0 4.513251 3.238361 -1.596969 68 1 0 3.592327 1.919964 -2.398747 69 1 0 3.153401 3.621849 -2.679211 70 19 0 -0.590596 1.605544 1.253120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391597 0.0580060 0.0566953 Leave Link 202 at Wed Oct 22 23:49:13 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.2967611971 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:49:13 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:49:14 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:49:15 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000508 -0.000431 0.000559 Rot= 1.000000 -0.000056 -0.000011 -0.000004 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 23:49:16 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00132161720 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00132161720 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 3.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.51D-03 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 E= -2772.00138625558 Delta-E= -0.000064638381 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00138625558 IErMin= 2 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.105D+01 Coeff: -0.478D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=3.04D-04 DE=-6.46D-05 OVMax= 4.36D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.06D+00 E= -2772.00138567418 Delta-E= 0.000000581398 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00138625558 IErMin= 2 ErrMin= 2.23D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.673D+00 0.377D+00 Coeff: -0.496D-01 0.673D+00 0.377D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.29D-04 DE= 5.81D-07 OVMax= 3.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.08D+00 4.04D-01 E= -2772.00138741950 Delta-E= -0.000001745319 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00138741950 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.190D+00 0.206D+00 0.620D+00 Coeff: -0.163D-01 0.190D+00 0.206D+00 0.620D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=7.14D-05 DE=-1.75D-06 OVMax= 7.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.08D+00 4.71D-01 7.25D-01 E= -2772.00138750334 Delta-E= -0.000000083843 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00138750334 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.645D-01 0.944D-01 0.362D+00 0.485D+00 Coeff: -0.604D-02 0.645D-01 0.944D-01 0.362D+00 0.485D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.46D-05 DE=-8.38D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.08D+00 4.83D-01 7.91D-01 6.59D-01 E= -2772.00138751443 Delta-E= -0.000000011090 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00138751443 IErMin= 6 ErrMin= 4.84D-07 ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.647D-02 0.606D-02 0.582D-01 0.206D+00 0.736D+00 Coeff: 0.141D-03-0.647D-02 0.606D-02 0.582D-01 0.206D+00 0.736D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=3.65D-06 DE=-1.11D-08 OVMax= 6.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.08D+00 4.87D-01 8.09D-01 7.15D-01 CP: 7.82D-01 E= -2772.00138751457 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00138751457 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 7.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.954D-02-0.488D-02 0.165D-02 0.727D-01 0.410D+00 Coeff-Com: 0.529D+00 Coeff: 0.598D-03-0.954D-02-0.488D-02 0.165D-02 0.727D-01 0.410D+00 Coeff: 0.529D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.87D-06 DE=-1.38D-10 OVMax= 4.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.08D+00 4.86D-01 8.11D-01 7.31D-01 CP: 8.46D-01 5.97D-01 E= -2772.00138751505 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00138751505 IErMin= 8 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.429D-02-0.306D-02-0.474D-02 0.178D-01 0.144D+00 Coeff-Com: 0.278D+00 0.572D+00 Coeff: 0.292D-03-0.429D-02-0.306D-02-0.474D-02 0.178D-01 0.144D+00 Coeff: 0.278D+00 0.572D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=7.92D-07 DE=-4.73D-10 OVMax= 1.74D-06 SCF Done: E(RB3LYP) = -2772.00138752 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0072 KE= 2.752223761336D+03 PE=-1.846683997347D+04 EE= 6.949318063424D+03 Leave Link 502 at Wed Oct 22 23:51:32 2014, MaxMem= 1048576000 cpu: 1082.6 (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 Wed Oct 22 23:51:32 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:51:32 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 Wed Oct 22 23:52:27 2014, MaxMem= 1048576000 cpu: 437.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68200230D+00 1.23588407D+00-7.53044243D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089946 -0.000097862 0.000009739 2 6 0.000280595 0.000135714 -0.000216189 3 6 -0.000031277 -0.000094684 0.000050909 4 6 0.000148902 0.000063125 -0.000005221 5 6 -0.000024469 -0.000030878 -0.000037769 6 1 0.000001883 0.000019862 0.000013416 7 1 -0.000055728 -0.000003793 -0.000008549 8 1 0.000043992 0.000006539 0.000004739 9 1 -0.000016669 0.000001265 0.000000476 10 8 -0.000085467 -0.000100754 0.000163146 11 8 -0.000157241 -0.000034446 0.000001882 12 8 -0.000034059 -0.000005558 -0.000004378 13 1 0.000009031 -0.000005317 -0.000023236 14 8 -0.000125975 -0.000016051 -0.000053120 15 1 0.000006356 0.000000780 0.000022868 16 6 -0.000164487 0.000197093 0.000000424 17 8 0.000050894 0.000045998 0.000023531 18 8 -0.000082950 -0.000045420 0.000184082 19 6 -0.000044432 -0.000073318 -0.000038186 20 1 -0.000001336 0.000022524 0.000011991 21 1 -0.000013275 0.000013157 -0.000011690 22 1 0.000018870 0.000006813 0.000002931 23 6 -0.000029192 -0.000056089 0.000180303 24 6 0.000118446 -0.000022387 0.000166368 25 6 -0.000026908 -0.000104833 -0.000089024 26 6 0.000114315 0.000107250 -0.000078640 27 6 0.000000831 0.000030069 0.000043253 28 1 0.000006121 0.000015452 -0.000037845 29 1 0.000007003 0.000041042 0.000053846 30 1 -0.000004866 0.000013413 -0.000006566 31 1 0.000008115 -0.000034880 0.000005992 32 1 -0.000025590 -0.000007053 -0.000014260 33 8 -0.000010529 0.000038916 -0.000161113 34 8 0.000032362 -0.000029857 -0.000134415 35 8 0.000018364 0.000013287 0.000070962 36 1 0.000023785 0.000014446 -0.000038166 37 8 -0.000067240 -0.000035372 0.000072328 38 1 -0.000009747 -0.000000570 -0.000013540 39 6 0.000255874 0.000098343 -0.000001192 40 8 -0.000057909 -0.000045870 -0.000113647 41 8 -0.000074724 0.000038289 -0.000028270 42 6 0.000226005 0.000015278 0.000047534 43 1 -0.000023589 0.000056175 -0.000099606 44 1 -0.000066738 -0.000042857 -0.000021132 45 1 -0.000010108 -0.000020741 0.000048036 46 6 0.000054410 0.000119715 -0.000003268 47 6 -0.000109556 0.000016599 -0.000010235 48 6 -0.000004532 0.000082460 0.000089263 49 6 -0.000037517 0.000028064 -0.000060312 50 6 -0.000117482 -0.000077616 0.000069022 51 1 0.000005556 -0.000036011 0.000012814 52 1 -0.000003236 0.000006999 0.000015638 53 1 0.000009676 0.000014074 0.000023788 54 1 0.000011287 0.000007841 0.000000190 55 1 0.000001456 0.000012658 0.000007134 56 8 0.000075209 -0.000048903 0.000066146 57 8 0.000059217 0.000002271 -0.000009735 58 1 -0.000016399 -0.000002222 -0.000001797 59 8 0.000009927 -0.000051256 -0.000075846 60 1 -0.000010927 0.000015377 0.000046343 61 8 -0.000048743 -0.000031497 0.000021657 62 1 0.000021693 -0.000012163 0.000014221 63 6 -0.000128428 -0.000071784 -0.000161620 64 8 0.000023198 0.000046697 0.000083775 65 8 0.000103728 0.000091126 -0.000103050 66 6 0.000034561 -0.000006356 -0.000026652 67 1 -0.000003645 -0.000004829 -0.000006247 68 1 -0.000007691 -0.000002111 0.000011180 69 1 -0.000000675 -0.000001244 0.000004784 70 19 -0.000138270 -0.000184132 0.000049804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280595 RMS 0.000071228 Leave Link 716 at Wed Oct 22 23:52:27 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 0.001089573 RMS 0.000094429 Search for a local minimum. Step number 27 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94429D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -6.54D-06 DEPred=-5.49D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.1031D+00 1.1014D-01 Trust test= 1.19D+00 RLast= 3.67D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 1 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00262 0.00410 0.00483 0.00510 Eigenvalues --- 0.00550 0.00660 0.00726 0.00829 0.00919 Eigenvalues --- 0.01202 0.01269 0.01401 0.01478 0.01514 Eigenvalues --- 0.01538 0.01543 0.01555 0.01589 0.01610 Eigenvalues --- 0.01688 0.01742 0.01810 0.01933 0.02085 Eigenvalues --- 0.02100 0.02179 0.02265 0.02343 0.02604 Eigenvalues --- 0.02643 0.02840 0.02954 0.03123 0.03407 Eigenvalues --- 0.03572 0.03608 0.03779 0.03941 0.04152 Eigenvalues --- 0.04234 0.04352 0.04501 0.04574 0.04654 Eigenvalues --- 0.04730 0.04905 0.04934 0.04984 0.05094 Eigenvalues --- 0.05228 0.05292 0.05404 0.05438 0.05557 Eigenvalues --- 0.05636 0.05843 0.05960 0.06073 0.06237 Eigenvalues --- 0.06398 0.06522 0.06637 0.06881 0.06951 Eigenvalues --- 0.07001 0.07121 0.07249 0.07358 0.07454 Eigenvalues --- 0.07589 0.07708 0.07858 0.08866 0.08968 Eigenvalues --- 0.09075 0.09262 0.09746 0.09889 0.10076 Eigenvalues --- 0.10304 0.10345 0.10747 0.10810 0.10851 Eigenvalues --- 0.11152 0.11278 0.12375 0.12773 0.13342 Eigenvalues --- 0.13911 0.14787 0.15202 0.15348 0.15689 Eigenvalues --- 0.15925 0.15981 0.15995 0.15999 0.16001 Eigenvalues --- 0.16003 0.16009 0.16020 0.16021 0.16044 Eigenvalues --- 0.16147 0.16241 0.16519 0.16640 0.17246 Eigenvalues --- 0.17566 0.18197 0.18561 0.19148 0.19275 Eigenvalues --- 0.19688 0.20107 0.20404 0.20615 0.20918 Eigenvalues --- 0.21627 0.22565 0.22785 0.23083 0.23244 Eigenvalues --- 0.24261 0.24446 0.24830 0.25203 0.25447 Eigenvalues --- 0.25686 0.25821 0.25969 0.26800 0.26886 Eigenvalues --- 0.27078 0.27443 0.28204 0.28577 0.29588 Eigenvalues --- 0.30976 0.31192 0.31257 0.31401 0.31427 Eigenvalues --- 0.31563 0.31600 0.31617 0.31766 0.31784 Eigenvalues --- 0.31845 0.31971 0.32037 0.32084 0.32402 Eigenvalues --- 0.32502 0.33256 0.33887 0.34008 0.34052 Eigenvalues --- 0.34105 0.34144 0.34149 0.34203 0.34364 Eigenvalues --- 0.34404 0.34411 0.34860 0.36852 0.38302 Eigenvalues --- 0.39837 0.40764 0.41388 0.41789 0.42016 Eigenvalues --- 0.42541 0.43097 0.43581 0.43685 0.43801 Eigenvalues --- 0.43890 0.44333 0.44764 0.45223 0.45427 Eigenvalues --- 0.46095 0.46514 0.47747 0.49498 0.54603 Eigenvalues --- 0.54679 0.55413 0.56504 0.57239 0.57639 Eigenvalues --- 0.57752 0.58088 0.58147 0.58256 0.62930 Eigenvalues --- 0.80751 0.97831 0.99613 8.33982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.37443305D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.21D-05 SmlDif= 1.00D-05 RMS Error= 0.1208840340D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18121 0.06729 -0.27513 -0.16969 0.19632 Iteration 1 RMS(Cart)= 0.00228592 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 ITry= 1 IFail=0 DXMaxC= 1.57D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52796 0.00003 0.00003 0.00005 0.00008 2.52804 R2 2.59714 0.00009 -0.00017 0.00004 -0.00014 2.59701 R3 2.84896 0.00013 0.00009 0.00000 0.00009 2.84905 R4 2.90839 0.00002 -0.00002 -0.00007 -0.00009 2.90830 R5 2.05644 0.00000 0.00010 -0.00002 0.00008 2.05652 R6 2.69026 0.00031 0.00022 0.00041 0.00063 2.69089 R7 2.70071 0.00003 -0.00018 -0.00039 -0.00057 2.70014 R8 2.90612 0.00004 0.00031 0.00000 0.00031 2.90643 R9 2.07182 -0.00001 0.00002 -0.00002 -0.00001 2.07182 R10 2.67127 0.00002 0.00016 0.00004 0.00020 2.67147 R11 2.85654 0.00004 0.00004 0.00000 0.00004 2.85657 R12 2.08522 -0.00003 -0.00002 -0.00010 -0.00012 2.08509 R13 2.68761 0.00012 0.00013 0.00026 0.00039 2.68800 R14 2.05425 0.00000 0.00003 -0.00002 0.00001 2.05426 R15 2.71213 0.00022 -0.00013 -0.00010 -0.00023 2.71190 R16 1.84118 0.00001 0.00003 0.00002 0.00005 1.84123 R17 1.83283 0.00000 0.00000 0.00000 0.00000 1.83283 R18 2.50290 0.00000 0.00002 0.00004 0.00007 2.50297 R19 2.31142 -0.00006 0.00005 0.00002 0.00007 2.31149 R20 2.73666 0.00005 0.00005 0.00010 0.00016 2.73682 R21 2.06507 0.00000 -0.00002 -0.00001 -0.00004 2.06504 R22 2.06148 -0.00001 0.00003 -0.00005 -0.00002 2.06146 R23 2.05818 0.00000 0.00001 0.00000 0.00001 2.05819 R24 2.89459 0.00015 -0.00024 -0.00013 -0.00037 2.89422 R25 2.07478 0.00003 0.00011 0.00004 0.00015 2.07493 R26 2.70696 -0.00005 0.00014 0.00000 0.00014 2.70710 R27 2.88703 -0.00001 0.00011 0.00001 0.00012 2.88715 R28 2.89208 -0.00009 0.00011 0.00011 0.00022 2.89231 R29 2.07532 0.00000 -0.00004 0.00000 -0.00004 2.07528 R30 2.72147 0.00007 0.00015 0.00017 0.00032 2.72179 R31 2.64551 -0.00017 0.00001 -0.00015 -0.00013 2.64538 R32 2.92973 -0.00008 -0.00015 -0.00012 -0.00027 2.92946 R33 2.07378 0.00000 0.00001 0.00001 0.00002 2.07380 R34 2.67703 0.00000 0.00004 0.00006 0.00010 2.67713 R35 2.94123 -0.00002 0.00054 0.00004 0.00058 2.94181 R36 2.07483 0.00000 -0.00005 0.00000 -0.00005 2.07478 R37 2.68028 0.00009 0.00034 0.00015 0.00049 2.68077 R38 2.06063 0.00000 0.00005 0.00000 0.00005 2.06068 R39 2.70333 -0.00013 -0.00009 -0.00028 -0.00037 2.70297 R40 1.85104 0.00001 -0.00001 0.00003 0.00002 1.85106 R41 1.83306 0.00000 0.00002 0.00001 0.00003 1.83309 R42 2.53655 -0.00011 -0.00012 -0.00018 -0.00031 2.53624 R43 2.29537 0.00007 0.00011 0.00009 0.00020 2.29557 R44 6.96609 -0.00007 0.00062 0.00167 0.00232 6.96840 R45 2.74199 -0.00006 -0.00026 -0.00020 -0.00046 2.74153 R46 5.77776 0.00002 0.00370 0.00642 0.01008 5.78784 R47 2.05862 -0.00001 0.00000 -0.00003 -0.00003 2.05859 R48 2.06219 0.00001 0.00001 0.00004 0.00005 2.06223 R49 2.06441 0.00002 0.00010 0.00004 0.00015 2.06455 R50 7.50010 0.00002 0.00231 0.00546 0.00778 7.50788 R51 2.93895 0.00000 0.00014 0.00024 0.00038 2.93933 R52 2.07027 -0.00001 -0.00009 -0.00002 -0.00011 2.07016 R53 2.68483 0.00006 0.00019 0.00009 0.00028 2.68511 R54 2.88764 0.00000 0.00021 -0.00003 0.00018 2.88782 R55 2.90035 -0.00002 0.00011 -0.00019 -0.00008 2.90027 R56 2.06704 0.00000 0.00006 0.00001 0.00007 2.06711 R57 2.68167 -0.00006 -0.00004 -0.00012 -0.00016 2.68151 R58 2.67164 0.00005 0.00006 0.00005 0.00010 2.67174 R59 2.89734 0.00002 0.00020 0.00007 0.00027 2.89761 R60 2.06484 0.00000 0.00005 0.00000 0.00005 2.06488 R61 2.67785 0.00002 0.00008 0.00006 0.00013 2.67799 R62 2.89777 -0.00007 -0.00013 -0.00016 -0.00029 2.89749 R63 2.08021 0.00000 0.00001 -0.00001 0.00000 2.08020 R64 2.68662 0.00004 0.00011 0.00006 0.00017 2.68679 R65 2.06593 0.00000 0.00011 -0.00001 0.00010 2.06604 R66 1.83436 -0.00001 0.00001 -0.00001 0.00000 1.83436 R67 1.84149 -0.00001 0.00000 -0.00001 0.00000 1.84148 R68 1.84235 0.00002 0.00003 0.00005 0.00007 1.84242 R69 2.53721 -0.00004 -0.00002 -0.00006 -0.00008 2.53713 R70 2.29280 -0.00006 -0.00002 -0.00001 -0.00003 2.29277 R71 6.57102 0.00002 0.00105 -0.00013 0.00091 6.57194 R72 2.72163 0.00002 0.00008 0.00002 0.00010 2.72172 R73 4.90882 0.00009 0.00004 0.00072 0.00076 4.90958 R74 2.06685 -0.00001 -0.00003 -0.00001 -0.00004 2.06682 R75 2.06662 -0.00001 0.00001 -0.00001 0.00001 2.06663 R76 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 A1 2.17637 -0.00012 0.00015 -0.00012 0.00003 2.17640 A2 2.14742 -0.00005 0.00017 -0.00028 -0.00011 2.14731 A3 1.95497 0.00018 -0.00030 0.00040 0.00010 1.95507 A4 1.93765 0.00005 -0.00023 -0.00010 -0.00033 1.93732 A5 1.94072 -0.00022 -0.00040 -0.00021 -0.00061 1.94011 A6 1.97317 -0.00003 0.00016 0.00026 0.00042 1.97359 A7 1.84849 -0.00004 0.00000 -0.00019 -0.00019 1.84830 A8 1.91965 -0.00018 0.00034 -0.00001 0.00033 1.91998 A9 1.83771 0.00043 0.00014 0.00023 0.00037 1.83808 A10 1.96874 0.00007 0.00018 0.00001 0.00019 1.96893 A11 1.85551 0.00006 0.00015 0.00006 0.00021 1.85572 A12 1.93226 -0.00010 -0.00030 0.00005 -0.00025 1.93201 A13 1.85989 -0.00011 -0.00043 -0.00018 -0.00061 1.85928 A14 1.98074 0.00007 0.00048 0.00005 0.00053 1.98128 A15 1.85703 0.00001 -0.00013 -0.00001 -0.00013 1.85690 A16 1.94208 -0.00002 -0.00026 -0.00002 -0.00028 1.94180 A17 1.89019 0.00003 0.00057 0.00029 0.00086 1.89105 A18 1.85916 -0.00002 -0.00015 -0.00022 -0.00037 1.85879 A19 1.89585 0.00011 0.00013 0.00032 0.00045 1.89630 A20 1.95669 -0.00010 -0.00017 -0.00026 -0.00044 1.95625 A21 1.91878 -0.00001 -0.00009 -0.00010 -0.00019 1.91859 A22 2.13370 0.00005 -0.00003 0.00009 0.00006 2.13376 A23 2.07709 -0.00005 -0.00003 -0.00017 -0.00020 2.07689 A24 2.07232 0.00000 0.00006 0.00007 0.00013 2.07245 A25 1.99569 0.00015 -0.00013 -0.00019 -0.00032 1.99536 A26 2.06419 -0.00109 0.00041 0.00002 0.00043 2.06462 A27 1.90916 0.00003 -0.00011 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0.00020 0.00007 0.86000 D161 -1.19915 -0.00002 -0.00020 0.00008 -0.00012 -1.19927 D162 0.90609 0.00001 -0.00016 0.00035 0.00019 0.90628 D163 -1.16491 0.00001 -0.00010 0.00018 0.00008 -1.16483 D164 3.05919 -0.00001 -0.00017 0.00007 -0.00010 3.05909 D165 -1.23957 0.00001 -0.00019 0.00038 0.00019 -1.23939 D166 2.97260 0.00000 -0.00013 0.00021 0.00008 2.97269 D167 0.91352 -0.00002 -0.00021 0.00010 -0.00011 0.91342 D168 -0.97700 -0.00001 0.00010 -0.00016 -0.00007 -0.97707 D169 -3.07133 -0.00002 0.00006 -0.00022 -0.00016 -3.07150 D170 1.10163 -0.00002 0.00022 -0.00031 -0.00009 1.10153 D171 -2.85244 -0.00001 -0.00077 -0.00058 -0.00135 -2.85379 D172 -0.74225 -0.00001 -0.00062 -0.00055 -0.00117 -0.74342 D173 1.29839 0.00000 -0.00070 -0.00049 -0.00119 1.29720 D174 -0.96842 0.00000 -0.00004 -0.00002 -0.00006 -0.96849 D175 1.09124 0.00000 -0.00012 0.00012 0.00001 1.09124 D176 -3.09835 0.00001 -0.00036 0.00023 -0.00013 -3.09848 D177 1.10575 0.00000 0.00000 0.00011 0.00011 1.10585 D178 -3.11778 0.00000 -0.00008 0.00025 0.00018 -3.11760 D179 -1.02417 0.00001 -0.00032 0.00036 0.00004 -1.02414 D180 3.13805 -0.00002 -0.00021 0.00007 -0.00014 3.13791 D181 -1.08547 -0.00002 -0.00028 0.00021 -0.00007 -1.08554 D182 1.00813 -0.00001 -0.00052 0.00031 -0.00021 1.00792 D183 -0.73223 0.00003 0.00018 0.00129 0.00147 -0.73076 D184 1.42374 0.00003 0.00031 0.00118 0.00150 1.42524 D185 -2.81027 0.00001 0.00006 0.00118 0.00125 -2.80902 D186 -1.02008 -0.00002 0.00009 -0.00078 -0.00069 -1.02077 D187 1.01909 0.00000 0.00001 -0.00049 -0.00049 1.01860 D188 3.11801 0.00000 -0.00039 -0.00059 -0.00098 3.11703 D189 -3.09277 -0.00001 0.00007 -0.00085 -0.00078 -3.09356 D190 -1.05360 0.00001 -0.00002 -0.00057 -0.00059 -1.05419 D191 1.04531 0.00001 -0.00041 -0.00067 -0.00107 1.04424 D192 1.10276 -0.00003 0.00010 -0.00112 -0.00102 1.10174 D193 -3.14126 -0.00001 0.00001 -0.00083 -0.00082 3.14110 D194 -1.04234 -0.00002 -0.00038 -0.00093 -0.00131 -1.04365 D195 -0.74576 0.00000 -0.00058 -0.00025 -0.00082 -0.74658 D196 -2.87096 0.00001 -0.00076 -0.00009 -0.00085 -2.87181 D197 1.34261 -0.00001 -0.00073 -0.00029 -0.00101 1.34160 D198 -0.16037 0.00003 0.00055 0.00144 0.00199 -0.15839 D199 3.03294 -0.00002 0.00050 -0.00008 0.00041 3.03336 D200 -2.62019 0.00003 -0.00021 0.00054 0.00033 -2.61986 D201 -1.67839 -0.00006 0.00054 -0.00004 0.00049 -1.67790 D202 -1.99976 -0.00004 0.00069 0.00016 0.00085 -1.99892 D203 -2.30560 -0.00004 0.00065 0.00034 0.00099 -2.30461 D204 0.75118 -0.00002 0.00100 0.00080 0.00181 0.75299 D205 0.42981 0.00000 0.00115 0.00101 0.00216 0.43197 D206 0.12398 0.00000 0.00111 0.00119 0.00230 0.12628 D207 -1.06982 0.00000 -0.00030 -0.00007 -0.00037 -1.07019 D208 1.09155 0.00000 -0.00020 -0.00011 -0.00031 1.09124 D209 -3.12803 0.00000 -0.00033 -0.00011 -0.00044 -3.12847 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.015681 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-3.076528D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:52:27 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732837 -0.027278 1.659788 2 6 0 -3.338282 -1.463460 -0.159607 3 6 0 -4.489227 -0.788352 -0.926479 4 6 0 -4.680942 0.687021 -0.536586 5 6 0 -4.253209 0.936479 0.891647 6 1 0 -5.405951 -1.311156 -0.629333 7 1 0 -4.058556 1.306537 -1.204637 8 1 0 -4.386108 1.930519 1.311096 9 1 0 -3.319646 -2.535078 -0.348288 10 8 0 -3.502972 -1.317874 1.247282 11 8 0 -2.060849 -0.893493 -0.451011 12 8 0 -4.348180 -0.990228 -2.318543 13 1 0 -3.777851 -0.293106 -2.690138 14 8 0 -6.056752 0.983806 -0.742423 15 1 0 -6.175550 1.946385 -0.747295 16 6 0 -3.204200 0.224671 3.049061 17 8 0 -3.660576 -0.481188 4.072693 18 8 0 -2.328811 1.061459 3.221317 19 6 0 -4.766015 -1.404271 3.919764 20 1 0 -5.551844 -0.968944 3.297582 21 1 0 -4.410461 -2.339570 3.485238 22 1 0 -5.137698 -1.568763 4.930227 23 6 0 -0.379975 -0.255649 -1.932918 24 6 0 0.952428 -1.049774 -0.043054 25 6 0 0.966369 -2.343152 -0.861310 26 6 0 -0.490851 -2.679087 -1.269717 27 6 0 -1.328984 -1.403304 -1.575247 28 1 0 0.230778 -0.544312 -2.798521 29 1 0 1.339790 -3.143210 -0.209570 30 1 0 -0.419443 -3.255000 -2.201739 31 1 0 -2.012300 -1.599836 -2.402027 32 1 0 0.278909 -1.215270 0.808417 33 8 0 0.468136 0.060361 -0.822510 34 8 0 2.153084 -0.653340 0.557708 35 8 0 1.749100 -2.233014 -2.036970 36 1 0 2.665440 -2.473816 -1.788304 37 8 0 -1.168691 -3.403785 -0.255922 38 1 0 -0.839951 -4.316394 -0.261953 39 6 0 -1.192900 0.975418 -2.330207 40 8 0 -0.769280 2.114978 -1.761670 41 8 0 -2.122725 0.917392 -3.109765 42 6 0 -1.411349 3.327948 -2.231932 43 1 0 -0.884778 4.139947 -1.731849 44 1 0 -1.310432 3.407718 -3.315611 45 1 0 -2.471685 3.326257 -1.968735 46 6 0 3.768289 1.133316 0.311816 47 6 0 5.201098 0.084457 1.902740 48 6 0 4.864407 -1.304838 1.344190 49 6 0 4.424858 -1.199519 -0.121027 50 6 0 3.251164 -0.221471 -0.250750 51 1 0 4.639237 1.434242 -0.280616 52 1 0 4.036578 -1.722513 1.922304 53 1 0 5.260335 -0.802592 -0.717834 54 1 0 2.941850 -0.116336 -1.294099 55 1 0 5.308745 0.055315 2.990910 56 8 0 4.144862 1.004468 1.675834 57 8 0 6.407605 0.475805 1.278168 58 1 0 6.797393 1.211671 1.776991 59 8 0 5.945994 -2.212713 1.463311 60 1 0 6.751089 -1.718657 1.223895 61 8 0 4.061359 -2.484208 -0.609829 62 1 0 4.736090 -3.105285 -0.278820 63 6 0 2.681713 2.205907 0.247032 64 8 0 2.565819 2.944485 -0.868148 65 8 0 1.884617 2.380630 1.144896 66 6 0 3.527322 2.914622 -1.940065 67 1 0 4.512599 3.240178 -1.594453 68 1 0 3.590623 1.923560 -2.398076 69 1 0 3.152556 3.626134 -2.675622 70 19 0 -0.592611 1.605127 1.253217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1391063 0.0580100 0.0566953 Leave Link 202 at Wed Oct 22 23:52:27 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.9948488066 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:52:27 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:52:29 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:52:29 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000364 -0.000312 0.000252 Rot= 1.000000 -0.000027 -0.000009 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 23:52:30 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00136085710 DIIS: error= 8.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00136085710 IErMin= 1 ErrMin= 8.17D-05 ErrMax= 8.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=9.32D-04 OVMax= 9.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -2772.00139082761 Delta-E= -0.000029970506 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00139082761 IErMin= 2 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.106D+01 Coeff: -0.601D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.09D-04 DE=-3.00D-05 OVMax= 1.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.07D+00 E= -2772.00139102975 Delta-E= -0.000000202141 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00139102975 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.575D+00 0.469D+00 Coeff: -0.441D-01 0.575D+00 0.469D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=8.39D-05 DE=-2.02D-07 OVMax= 9.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 1.00D+00 1.08D+00 5.24D-01 E= -2772.00139127219 Delta-E= -0.000000242446 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00139127219 IErMin= 4 ErrMin= 3.83D-06 ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.171D+00 0.270D+00 0.573D+00 Coeff: -0.148D-01 0.171D+00 0.270D+00 0.573D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=2.64D-05 DE=-2.42D-07 OVMax= 5.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.08D+00 6.05D-01 7.16D-01 E= -2772.00139129815 Delta-E= -0.000000025957 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00139129815 IErMin= 5 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-09 BMatP= 4.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.634D-01 0.137D+00 0.370D+00 0.435D+00 Coeff: -0.591D-02 0.634D-01 0.137D+00 0.370D+00 0.435D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.10D-05 DE=-2.60D-08 OVMax= 2.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 1.08D+00 6.16D-01 7.70D-01 5.97D-01 E= -2772.00139130302 Delta-E= -0.000000004875 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00139130302 IErMin= 6 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 6.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-04-0.535D-02 0.138D-01 0.728D-01 0.226D+00 0.693D+00 Coeff: 0.856D-04-0.535D-02 0.138D-01 0.728D-01 0.226D+00 0.693D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=2.59D-06 DE=-4.87D-09 OVMax= 4.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.09D+00 6.23D-01 7.88D-01 6.69D-01 CP: 7.49D-01 E= -2772.00139130328 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00139130328 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.891D-02-0.472D-02 0.712D-02 0.840D-01 0.376D+00 Coeff-Com: 0.546D+00 Coeff: 0.565D-03-0.891D-02-0.472D-02 0.712D-02 0.840D-01 0.376D+00 Coeff: 0.546D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=7.20D-07 DE=-2.58D-10 OVMax= 1.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.00D-09 CP: 1.00D+00 1.09D+00 6.22D-01 7.92D-01 6.84D-01 CP: 8.12D-01 6.73D-01 E= -2772.00139130344 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00139130344 IErMin= 8 ErrMin= 4.48D-08 ErrMax= 4.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 5.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.344D-02-0.355D-02-0.437D-02 0.147D-01 0.998D-01 Coeff-Com: 0.247D+00 0.650D+00 Coeff: 0.244D-03-0.344D-02-0.355D-02-0.437D-02 0.147D-01 0.998D-01 Coeff: 0.247D+00 0.650D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=3.36D-07 DE=-1.56D-10 OVMax= 3.61D-07 SCF Done: E(RB3LYP) = -2772.00139130 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0072 KE= 2.752220531187D+03 PE=-1.846623744398D+04 EE= 6.949020672686D+03 Leave Link 502 at Wed Oct 22 23:54:44 2014, MaxMem= 1048576000 cpu: 1064.9 (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 Wed Oct 22 23:54:44 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:54:44 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 Wed Oct 22 23:55:39 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68184334D+00 1.23899081D+00-8.05353503D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096058 -0.000052262 0.000057673 2 6 0.000077985 0.000027097 -0.000110131 3 6 -0.000023312 -0.000052742 -0.000024032 4 6 0.000075739 0.000008698 -0.000020602 5 6 -0.000017218 -0.000020640 -0.000025968 6 1 0.000031029 -0.000017156 0.000029852 7 1 -0.000013436 -0.000044401 -0.000024406 8 1 0.000008749 0.000000714 0.000003249 9 1 0.000017754 0.000017147 0.000006978 10 8 -0.000007439 -0.000106528 0.000041894 11 8 -0.000095403 0.000063184 0.000056002 12 8 -0.000005021 0.000110134 0.000020266 13 1 0.000020175 -0.000022131 -0.000007123 14 8 -0.000059068 -0.000006964 -0.000047536 15 1 0.000000795 0.000004879 0.000021474 16 6 -0.000116899 0.000126949 -0.000000111 17 8 0.000020623 0.000089932 0.000013242 18 8 -0.000145015 -0.000065385 0.000182397 19 6 0.000007977 -0.000056260 -0.000042201 20 1 -0.000007024 0.000027954 0.000002445 21 1 -0.000014010 0.000011230 -0.000014757 22 1 0.000016441 0.000004711 -0.000001744 23 6 0.000075965 0.000095709 0.000069999 24 6 0.000121441 0.000022427 0.000104311 25 6 0.000049991 -0.000054775 -0.000068969 26 6 -0.000094442 0.000072383 0.000010123 27 6 0.000038229 -0.000153743 0.000031811 28 1 -0.000003541 -0.000021822 -0.000001980 29 1 0.000003248 0.000044594 0.000030294 30 1 0.000039251 0.000023796 -0.000020985 31 1 -0.000003940 -0.000009426 0.000028594 32 1 -0.000031224 -0.000014955 -0.000017451 33 8 -0.000032130 -0.000057712 -0.000143262 34 8 -0.000010134 -0.000066747 -0.000060835 35 8 -0.000005650 0.000000021 0.000061013 36 1 -0.000004611 0.000040059 0.000002838 37 8 -0.000018889 0.000070154 -0.000027200 38 1 -0.000029130 0.000007550 -0.000003901 39 6 -0.000052374 0.000057914 0.000014644 40 8 0.000068816 -0.000072171 -0.000018100 41 8 0.000044119 -0.000009620 0.000003240 42 6 0.000081538 0.000056123 -0.000015305 43 1 -0.000010941 0.000067052 -0.000127594 44 1 -0.000011789 -0.000029271 -0.000012147 45 1 0.000027784 -0.000048551 0.000082484 46 6 -0.000089700 -0.000005427 0.000057233 47 6 -0.000082045 0.000004159 -0.000008369 48 6 -0.000000179 0.000038607 0.000023840 49 6 0.000005912 -0.000033634 -0.000006740 50 6 -0.000059888 0.000029449 0.000017208 51 1 0.000002187 -0.000003747 -0.000009746 52 1 0.000005018 0.000023409 0.000007672 53 1 0.000015198 0.000002701 0.000030497 54 1 0.000017109 -0.000021360 0.000023417 55 1 -0.000004866 0.000004844 -0.000011971 56 8 0.000024678 -0.000017410 -0.000009461 57 8 0.000030080 -0.000011874 -0.000016681 58 1 -0.000010214 -0.000006848 0.000011396 59 8 0.000007951 -0.000003198 -0.000037336 60 1 -0.000000959 0.000001850 0.000030753 61 8 0.000003346 0.000004447 0.000015597 62 1 -0.000000708 -0.000005420 0.000004936 63 6 0.000073740 0.000077763 -0.000096839 64 8 -0.000005901 0.000034682 0.000015376 65 8 0.000038819 0.000035154 -0.000108924 66 6 -0.000009584 -0.000039735 0.000003699 67 1 0.000005538 -0.000003769 -0.000003844 68 1 0.000005794 -0.000002257 0.000011009 69 1 0.000004801 0.000002403 0.000005067 70 19 -0.000087191 -0.000171943 0.000013729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182397 RMS 0.000050076 Leave Link 716 at Wed Oct 22 23:55:39 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 0.001513104 RMS 0.000111440 Search for a local minimum. Step number 28 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11144D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 DE= -3.79D-06 DEPred=-3.08D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.1031D+00 8.4192D-02 Trust test= 1.23D+00 RLast= 2.81D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 1 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00267 0.00365 0.00414 0.00484 Eigenvalues --- 0.00552 0.00658 0.00726 0.00843 0.00912 Eigenvalues --- 0.01176 0.01330 0.01400 0.01443 0.01509 Eigenvalues --- 0.01539 0.01547 0.01552 0.01589 0.01613 Eigenvalues --- 0.01686 0.01753 0.01797 0.01917 0.02071 Eigenvalues --- 0.02101 0.02199 0.02281 0.02354 0.02631 Eigenvalues --- 0.02701 0.02820 0.02991 0.03175 0.03428 Eigenvalues --- 0.03571 0.03635 0.03809 0.03952 0.04148 Eigenvalues --- 0.04265 0.04355 0.04507 0.04568 0.04655 Eigenvalues --- 0.04726 0.04910 0.04933 0.04991 0.05066 Eigenvalues --- 0.05205 0.05283 0.05388 0.05463 0.05564 Eigenvalues --- 0.05650 0.05819 0.05960 0.06084 0.06242 Eigenvalues --- 0.06387 0.06524 0.06636 0.06885 0.06952 Eigenvalues --- 0.06996 0.07123 0.07242 0.07360 0.07422 Eigenvalues --- 0.07520 0.07766 0.07860 0.08817 0.08929 Eigenvalues --- 0.09138 0.09264 0.09747 0.09986 0.10096 Eigenvalues --- 0.10304 0.10366 0.10749 0.10813 0.10849 Eigenvalues --- 0.11042 0.11310 0.12419 0.12790 0.13361 Eigenvalues --- 0.13839 0.14599 0.15297 0.15474 0.15697 Eigenvalues --- 0.15934 0.15979 0.15995 0.15999 0.16001 Eigenvalues --- 0.16004 0.16016 0.16017 0.16024 0.16059 Eigenvalues --- 0.16205 0.16234 0.16522 0.16766 0.17272 Eigenvalues --- 0.17615 0.18312 0.18447 0.19150 0.19291 Eigenvalues --- 0.19666 0.20123 0.20462 0.20626 0.20999 Eigenvalues --- 0.21678 0.22516 0.22857 0.23140 0.23275 Eigenvalues --- 0.24244 0.24708 0.24850 0.25268 0.25478 Eigenvalues --- 0.25810 0.25956 0.26157 0.26812 0.26913 Eigenvalues --- 0.27275 0.27409 0.28383 0.28561 0.29835 Eigenvalues --- 0.31150 0.31258 0.31354 0.31401 0.31440 Eigenvalues --- 0.31600 0.31624 0.31665 0.31775 0.31808 Eigenvalues --- 0.31851 0.31970 0.32082 0.32118 0.32437 Eigenvalues --- 0.32957 0.33729 0.33925 0.34024 0.34054 Eigenvalues --- 0.34126 0.34145 0.34163 0.34248 0.34378 Eigenvalues --- 0.34406 0.34413 0.34793 0.37547 0.38384 Eigenvalues --- 0.40033 0.40818 0.40896 0.41770 0.41995 Eigenvalues --- 0.42533 0.43157 0.43552 0.43688 0.43798 Eigenvalues --- 0.43886 0.44486 0.44810 0.45238 0.45401 Eigenvalues --- 0.46032 0.46345 0.47531 0.50933 0.54559 Eigenvalues --- 0.54644 0.55436 0.56591 0.57264 0.57645 Eigenvalues --- 0.57759 0.58054 0.58160 0.58244 0.63159 Eigenvalues --- 0.80704 0.97900 1.00059 8.28657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.57364180D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.58D-05 SmlDif= 1.00D-05 RMS Error= 0.1139895680D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22914 0.12720 -0.32828 -0.16661 0.13856 Iteration 1 RMS(Cart)= 0.00269483 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 ITry= 1 IFail=0 DXMaxC= 1.82D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52804 0.00003 0.00004 0.00003 0.00008 2.52811 R2 2.59701 0.00012 -0.00009 -0.00004 -0.00013 2.59688 R3 2.84905 0.00009 0.00008 -0.00013 -0.00005 2.84899 R4 2.90830 -0.00003 0.00004 -0.00013 -0.00009 2.90821 R5 2.05652 -0.00002 0.00012 -0.00003 0.00008 2.05660 R6 2.69089 0.00020 0.00039 0.00029 0.00068 2.69157 R7 2.70014 0.00006 -0.00045 -0.00032 -0.00077 2.69937 R8 2.90643 -0.00005 0.00036 -0.00008 0.00028 2.90671 R9 2.07182 -0.00001 0.00001 -0.00002 0.00000 2.07181 R10 2.67147 -0.00003 0.00012 -0.00002 0.00009 2.67156 R11 2.85657 0.00004 0.00001 -0.00004 -0.00003 2.85655 R12 2.08509 -0.00002 -0.00006 -0.00006 -0.00011 2.08498 R13 2.68800 0.00006 0.00027 0.00017 0.00044 2.68844 R14 2.05426 0.00000 0.00004 -0.00001 0.00004 2.05429 R15 2.71190 0.00022 -0.00022 -0.00003 -0.00025 2.71165 R16 1.84123 0.00000 0.00003 0.00001 0.00003 1.84127 R17 1.83283 0.00001 -0.00001 0.00001 0.00000 1.83283 R18 2.50297 -0.00007 0.00006 -0.00009 -0.00003 2.50294 R19 2.31149 -0.00012 0.00005 -0.00001 0.00005 2.31154 R20 2.73682 0.00001 0.00011 0.00001 0.00013 2.73694 R21 2.06504 0.00001 -0.00003 0.00002 -0.00001 2.06503 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06147 R23 2.05819 -0.00001 0.00001 -0.00001 0.00000 2.05818 R24 2.89422 0.00015 -0.00033 -0.00006 -0.00039 2.89383 R25 2.07493 0.00000 0.00018 0.00001 0.00019 2.07512 R26 2.70710 -0.00008 0.00003 -0.00005 -0.00002 2.70708 R27 2.88715 -0.00005 0.00011 0.00004 0.00015 2.88730 R28 2.89231 -0.00014 0.00018 -0.00002 0.00015 2.89246 R29 2.07528 0.00001 0.00002 -0.00003 -0.00002 2.07526 R30 2.72179 0.00001 0.00028 0.00010 0.00038 2.72217 R31 2.64538 -0.00014 -0.00009 -0.00013 -0.00022 2.64517 R32 2.92946 -0.00001 -0.00023 0.00009 -0.00014 2.92932 R33 2.07380 -0.00002 0.00003 -0.00004 0.00000 2.07379 R34 2.67713 -0.00005 0.00000 -0.00005 -0.00005 2.67708 R35 2.94181 -0.00015 0.00033 -0.00023 0.00010 2.94191 R36 2.07478 0.00001 -0.00002 0.00002 -0.00001 2.07477 R37 2.68077 -0.00004 0.00037 0.00000 0.00037 2.68114 R38 2.06068 -0.00002 0.00008 -0.00001 0.00007 2.06075 R39 2.70297 -0.00002 -0.00020 -0.00015 -0.00035 2.70262 R40 1.85106 -0.00002 -0.00001 -0.00002 -0.00004 1.85103 R41 1.83309 -0.00002 0.00000 -0.00001 0.00000 1.83309 R42 2.53624 -0.00007 -0.00017 -0.00009 -0.00028 2.53596 R43 2.29557 -0.00004 0.00015 0.00002 0.00016 2.29574 R44 6.96840 -0.00005 0.00007 0.00099 0.00108 6.96949 R45 2.74153 0.00000 -0.00026 -0.00011 -0.00037 2.74116 R46 5.78784 -0.00004 0.00389 0.00556 0.00943 5.79727 R47 2.05859 -0.00001 -0.00003 -0.00001 -0.00003 2.05856 R48 2.06223 0.00000 0.00002 0.00003 0.00005 2.06228 R49 2.06455 0.00000 0.00013 0.00001 0.00014 2.06469 R50 7.50788 0.00004 0.00395 0.00405 0.00800 7.51588 R51 2.93933 -0.00004 0.00017 0.00013 0.00031 2.93963 R52 2.07016 0.00001 -0.00004 -0.00002 -0.00007 2.07010 R53 2.68511 -0.00002 0.00023 0.00002 0.00024 2.68535 R54 2.88782 -0.00003 0.00009 0.00002 0.00011 2.88793 R55 2.90027 -0.00005 -0.00008 -0.00006 -0.00014 2.90013 R56 2.06711 -0.00002 0.00009 -0.00002 0.00007 2.06718 R57 2.68151 -0.00003 -0.00012 -0.00007 -0.00019 2.68132 R58 2.67174 0.00002 0.00006 0.00008 0.00014 2.67188 R59 2.89761 -0.00004 0.00028 -0.00007 0.00021 2.89782 R60 2.06488 -0.00001 0.00006 -0.00001 0.00006 2.06494 R61 2.67799 0.00001 0.00014 0.00001 0.00015 2.67814 R62 2.89749 0.00001 -0.00010 -0.00003 -0.00013 2.89736 R63 2.08020 0.00000 0.00003 -0.00003 0.00000 2.08020 R64 2.68679 0.00000 0.00008 0.00003 0.00010 2.68690 R65 2.06604 -0.00003 0.00012 -0.00003 0.00008 2.06612 R66 1.83436 -0.00001 -0.00002 0.00000 -0.00002 1.83434 R67 1.84148 -0.00001 -0.00001 -0.00001 -0.00002 1.84146 R68 1.84242 0.00000 0.00004 0.00002 0.00005 1.84248 R69 2.53713 -0.00003 -0.00007 -0.00001 -0.00008 2.53705 R70 2.29277 -0.00005 -0.00003 0.00000 -0.00003 2.29274 R71 6.57194 0.00002 0.00169 0.00096 0.00265 6.57459 R72 2.72172 -0.00001 0.00006 0.00000 0.00006 2.72178 R73 4.90958 0.00006 0.00052 0.00029 0.00081 4.91039 R74 2.06682 0.00000 -0.00003 0.00000 -0.00003 2.06678 R75 2.06663 0.00000 0.00002 -0.00001 0.00000 2.06663 R76 2.05949 0.00000 0.00000 -0.00001 0.00000 2.05949 A1 2.17640 -0.00013 0.00004 -0.00001 0.00003 2.17643 A2 2.14731 -0.00004 -0.00004 -0.00015 -0.00019 2.14712 A3 1.95507 0.00018 0.00002 0.00021 0.00023 1.95530 A4 1.93732 0.00010 -0.00017 -0.00002 -0.00019 1.93713 A5 1.94011 -0.00017 -0.00042 0.00010 -0.00032 1.93979 A6 1.97359 -0.00020 0.00022 0.00001 0.00023 1.97383 A7 1.84830 -0.00006 -0.00016 -0.00002 -0.00018 1.84812 A8 1.91998 -0.00017 0.00035 -0.00001 0.00034 1.92032 A9 1.83808 0.00052 0.00017 -0.00007 0.00010 1.83819 A10 1.96893 0.00008 0.00027 0.00001 0.00028 1.96921 A11 1.85572 0.00004 0.00016 -0.00006 0.00010 1.85582 A12 1.93201 -0.00008 -0.00014 -0.00010 -0.00024 1.93177 A13 1.85928 -0.00010 -0.00047 0.00016 -0.00031 1.85897 A14 1.98128 0.00002 0.00035 -0.00025 0.00009 1.98137 A15 1.85690 0.00004 -0.00022 0.00030 0.00008 1.85698 A16 1.94180 -0.00001 -0.00013 0.00012 -0.00001 1.94179 A17 1.89105 0.00001 0.00062 -0.00001 0.00062 1.89166 A18 1.85879 -0.00002 -0.00026 -0.00009 -0.00034 1.85845 A19 1.89630 0.00012 0.00026 0.00021 0.00046 1.89676 A20 1.95625 -0.00010 -0.00032 -0.00017 -0.00049 1.95576 A21 1.91859 0.00000 -0.00015 -0.00007 -0.00023 1.91836 A22 2.13376 0.00003 0.00002 0.00000 0.00002 2.13378 A23 2.07689 -0.00003 -0.00013 -0.00006 -0.00019 2.07671 A24 2.07245 -0.00001 0.00010 0.00006 0.00016 2.07261 A25 1.99536 0.00016 -0.00023 -0.00004 -0.00027 1.99509 A26 2.06462 -0.00151 0.00017 -0.00017 0.00000 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0.00007 2.93119 D160 0.86000 0.00001 -0.00013 0.00011 -0.00002 0.85998 D161 -1.19927 -0.00001 -0.00032 0.00004 -0.00028 -1.19955 D162 0.90628 0.00001 -0.00015 0.00019 0.00004 0.90633 D163 -1.16483 0.00001 -0.00021 0.00016 -0.00005 -1.16488 D164 3.05909 0.00000 -0.00041 0.00010 -0.00031 3.05878 D165 -1.23939 -0.00001 -0.00008 0.00009 0.00001 -1.23937 D166 2.97269 -0.00001 -0.00014 0.00006 -0.00008 2.97261 D167 0.91342 -0.00002 -0.00034 0.00000 -0.00034 0.91308 D168 -0.97707 -0.00001 0.00011 0.00019 0.00030 -0.97677 D169 -3.07150 -0.00001 -0.00005 0.00018 0.00013 -3.07137 D170 1.10153 -0.00002 -0.00001 0.00030 0.00028 1.10182 D171 -2.85379 0.00001 -0.00085 -0.00013 -0.00098 -2.85477 D172 -0.74342 0.00000 -0.00072 -0.00012 -0.00083 -0.74425 D173 1.29720 0.00000 -0.00070 -0.00024 -0.00094 1.29626 D174 -0.96849 0.00001 -0.00006 -0.00037 -0.00043 -0.96892 D175 1.09124 0.00001 0.00001 -0.00048 -0.00047 1.09077 D176 -3.09848 0.00001 -0.00029 -0.00044 -0.00072 -3.09920 D177 1.10585 0.00000 0.00000 -0.00035 -0.00035 1.10551 D178 -3.11760 0.00000 0.00007 -0.00046 -0.00038 -3.11799 D179 -1.02414 0.00000 -0.00023 -0.00041 -0.00064 -1.02478 D180 3.13791 0.00000 -0.00007 -0.00040 -0.00047 3.13744 D181 -1.08554 0.00000 0.00000 -0.00051 -0.00051 -1.08605 D182 1.00792 0.00000 -0.00030 -0.00047 -0.00077 1.00716 D183 -0.73076 0.00001 0.00103 0.00083 0.00187 -0.72889 D184 1.42524 0.00001 0.00100 0.00075 0.00175 1.42699 D185 -2.80902 0.00001 0.00089 0.00074 0.00163 -2.80740 D186 -1.02077 -0.00001 -0.00009 0.00010 0.00001 -1.02076 D187 1.01860 0.00001 -0.00008 0.00022 0.00014 1.01874 D188 3.11703 0.00000 -0.00061 0.00013 -0.00048 3.11654 D189 -3.09356 0.00000 -0.00014 0.00029 0.00014 -3.09341 D190 -1.05419 0.00002 -0.00013 0.00040 0.00027 -1.05392 D191 1.04424 0.00001 -0.00066 0.00031 -0.00035 1.04389 D192 1.10174 -0.00001 -0.00018 0.00010 -0.00008 1.10166 D193 3.14110 0.00001 -0.00017 0.00022 0.00005 3.14115 D194 -1.04365 0.00000 -0.00070 0.00013 -0.00057 -1.04422 D195 -0.74658 -0.00001 -0.00059 -0.00025 -0.00084 -0.74742 D196 -2.87181 0.00001 -0.00076 -0.00018 -0.00095 -2.87276 D197 1.34160 -0.00001 -0.00086 -0.00033 -0.00118 1.34041 D198 -0.15839 0.00000 0.00063 0.00088 0.00151 -0.15687 D199 3.03336 0.00000 0.00111 0.00114 0.00225 3.03560 D200 -2.61986 0.00005 0.00031 0.00073 0.00105 -2.61881 D201 -1.67790 -0.00005 0.00007 -0.00004 0.00003 -1.67787 D202 -1.99892 -0.00003 0.00012 0.00019 0.00031 -1.99861 D203 -2.30461 -0.00003 0.00029 0.00025 0.00054 -2.30407 D204 0.75299 -0.00004 0.00020 0.00016 0.00036 0.75335 D205 0.43197 -0.00003 0.00025 0.00040 0.00064 0.43262 D206 0.12628 -0.00002 0.00042 0.00045 0.00087 0.12716 D207 -1.07019 0.00000 0.00006 -0.00040 -0.00034 -1.07053 D208 1.09124 0.00000 0.00009 -0.00040 -0.00031 1.09093 D209 -3.12847 0.00000 0.00000 -0.00037 -0.00037 -3.12884 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.018169 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-2.680537D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:55:39 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731823 -0.026962 1.660459 2 6 0 -3.338390 -1.463038 -0.159317 3 6 0 -4.489531 -0.787669 -0.925571 4 6 0 -4.681653 0.687652 -0.535110 5 6 0 -4.251871 0.937160 0.892485 6 1 0 -5.406216 -1.310542 -0.628430 7 1 0 -4.061737 1.308290 -1.204317 8 1 0 -4.383464 1.931358 1.312019 9 1 0 -3.320315 -2.534696 -0.348081 10 8 0 -3.503070 -1.317686 1.247963 11 8 0 -2.061253 -0.893410 -0.450685 12 8 0 -4.348568 -0.989159 -2.317749 13 1 0 -3.778316 -0.291797 -2.689061 14 8 0 -6.058505 0.982824 -0.737887 15 1 0 -6.178367 1.945273 -0.742195 16 6 0 -3.203318 0.224776 3.049788 17 8 0 -3.657375 -0.483886 4.072493 18 8 0 -2.330243 1.063810 3.223035 19 6 0 -4.761463 -1.408515 3.918520 20 1 0 -5.548879 -0.972683 3.298710 21 1 0 -4.404929 -2.341974 3.480844 22 1 0 -5.131301 -1.576391 4.929100 23 6 0 -0.380898 -0.255482 -1.933109 24 6 0 0.951520 -1.049294 -0.043140 25 6 0 0.965601 -2.342850 -0.861262 26 6 0 -0.491347 -2.678641 -1.270473 27 6 0 -1.329844 -1.402846 -1.575219 28 1 0 0.229767 -0.544466 -2.798796 29 1 0 1.338608 -3.142568 -0.208872 30 1 0 -0.419909 -3.253640 -2.203052 31 1 0 -2.013422 -1.599519 -2.401800 32 1 0 0.277721 -1.214642 0.808128 33 8 0 0.467497 0.060910 -0.823041 34 8 0 2.151932 -0.652786 0.557794 35 8 0 1.749212 -2.232861 -2.036318 36 1 0 2.665182 -2.474331 -1.787015 37 8 0 -1.169653 -3.404437 -0.257502 38 1 0 -0.840799 -4.316994 -0.264538 39 6 0 -1.193086 0.975938 -2.331114 40 8 0 -0.765486 2.116008 -1.766938 41 8 0 -2.125353 0.917853 -3.107880 42 6 0 -1.406055 3.329190 -2.238088 43 1 0 -0.876193 4.141148 -1.741464 44 1 0 -1.308641 3.406109 -3.322318 45 1 0 -2.465723 3.330727 -1.971918 46 6 0 3.767756 1.133496 0.311969 47 6 0 5.200068 0.084904 1.903790 48 6 0 4.862895 -1.304411 1.345786 49 6 0 4.423834 -1.199539 -0.119725 50 6 0 3.250309 -0.221500 -0.250247 51 1 0 4.638760 1.433886 -0.280589 52 1 0 4.034718 -1.721509 1.923875 53 1 0 5.259623 -0.802827 -0.716240 54 1 0 2.941582 -0.116228 -1.293803 55 1 0 5.307470 0.056384 2.992035 56 8 0 4.144364 1.005197 1.676163 57 8 0 6.407018 0.475396 1.279375 58 1 0 6.796505 1.211871 1.777514 59 8 0 5.944010 -2.212946 1.465093 60 1 0 6.749565 -1.718954 1.227142 61 8 0 4.060853 -2.484635 -0.608001 62 1 0 4.736259 -3.104992 -0.276939 63 6 0 2.680989 2.205975 0.247153 64 8 0 2.565260 2.944851 -0.867797 65 8 0 1.883157 2.379753 1.144523 66 6 0 3.526128 2.914156 -1.940305 67 1 0 4.511875 3.238909 -1.595330 68 1 0 3.588213 1.922976 -2.398234 69 1 0 3.151431 3.625931 -2.675637 70 19 0 -0.594916 1.605574 1.253268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1390621 0.0580265 0.0567008 Leave Link 202 at Wed Oct 22 23:55:39 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.9776474327 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:55:39 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:55:41 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:55:41 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000549 0.000183 0.000350 Rot= 1.000000 0.000002 -0.000005 -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 Wed Oct 22 23:55:42 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00135147472 DIIS: error= 9.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00135147472 IErMin= 1 ErrMin= 9.36D-05 ErrMax= 9.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=9.20D-04 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -2772.00139389161 Delta-E= -0.000042416890 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00139389161 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-07 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.106D+01 Coeff: -0.587D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.65D-04 DE=-4.24D-05 OVMax= 2.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.07D+00 E= -2772.00139389167 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00139389167 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-07 BMatP= 5.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.642D+00 0.407D+00 Coeff: -0.495D-01 0.642D+00 0.407D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.37D-04 DE=-6.18D-11 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.52D-07 CP: 1.00D+00 1.08D+00 4.39D-01 E= -2772.00139456396 Delta-E= -0.000000672295 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00139456396 IErMin= 4 ErrMin= 9.96D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 5.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.198D+00 0.237D+00 0.582D+00 Coeff: -0.172D-01 0.198D+00 0.237D+00 0.582D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=5.27D-05 DE=-6.72D-07 OVMax= 6.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.09D+00 5.09D-01 7.07D-01 E= -2772.00139461293 Delta-E= -0.000000048969 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00139461293 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02 0.711D-01 0.116D+00 0.366D+00 0.454D+00 Coeff: -0.666D-02 0.711D-01 0.116D+00 0.366D+00 0.454D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.33D-05 DE=-4.90D-08 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.41D-08 CP: 1.00D+00 1.09D+00 5.23D-01 7.67D-01 6.03D-01 E= -2772.00139462054 Delta-E= -0.000000007612 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00139462054 IErMin= 6 ErrMin= 4.92D-07 ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-04-0.344D-02 0.123D-01 0.706D-01 0.200D+00 0.721D+00 Coeff: -0.917D-04-0.344D-02 0.123D-01 0.706D-01 0.200D+00 0.721D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=3.49D-06 DE=-7.61D-09 OVMax= 5.55D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.09D+00 5.26D-01 7.84D-01 6.62D-01 CP: 8.06D-01 E= -2772.00139462107 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00139462107 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 4.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-03-0.923D-02-0.384D-02 0.752D-02 0.766D-01 0.431D+00 Coeff-Com: 0.497D+00 Coeff: 0.582D-03-0.923D-02-0.384D-02 0.752D-02 0.766D-01 0.431D+00 Coeff: 0.497D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.86D-06 DE=-5.29D-10 OVMax= 3.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.09D+00 5.27D-01 7.87D-01 6.73D-01 CP: 8.60D-01 5.73D-01 E= -2772.00139462137 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00139462137 IErMin= 8 ErrMin= 7.98D-08 ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.497D-02-0.345D-02-0.291D-02 0.233D-01 0.174D+00 Coeff-Com: 0.284D+00 0.529D+00 Coeff: 0.346D-03-0.497D-02-0.345D-02-0.291D-02 0.233D-01 0.174D+00 Coeff: 0.284D+00 0.529D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=5.16D-07 DE=-2.96D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2772.00139462 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0072 KE= 2.752219732611D+03 PE=-1.846619888078D+04 EE= 6.949000106120D+03 Leave Link 502 at Wed Oct 22 23:57:57 2014, MaxMem= 1048576000 cpu: 1073.3 (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 Wed Oct 22 23:57:57 2014, MaxMem= 1048576000 cpu: 3.5 (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 Wed Oct 22 23:57:57 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 Wed Oct 22 23:58:52 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68385582D+00 1.23991265D+00-8.56341488D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102767 -0.000033070 0.000092042 2 6 -0.000131195 -0.000046829 0.000065093 3 6 -0.000014674 -0.000010037 -0.000081030 4 6 -0.000049742 -0.000028147 -0.000003894 5 6 0.000016294 0.000000743 -0.000027723 6 1 0.000045108 -0.000027149 0.000031279 7 1 0.000027261 -0.000072338 -0.000025213 8 1 -0.000011570 -0.000013346 -0.000002145 9 1 0.000040409 0.000044467 0.000012261 10 8 0.000043962 -0.000121700 -0.000135325 11 8 0.000015799 0.000138011 0.000078264 12 8 -0.000033818 0.000139382 0.000046376 13 1 0.000029403 -0.000039540 -0.000015044 14 8 0.000022268 -0.000010051 -0.000043789 15 1 -0.000006864 0.000014425 0.000017321 16 6 -0.000109761 0.000149531 -0.000001392 17 8 -0.000015587 0.000070709 0.000001754 18 8 -0.000132122 -0.000077715 0.000145388 19 6 0.000033935 -0.000071415 0.000010923 20 1 -0.000016142 0.000018664 0.000009360 21 1 -0.000029458 0.000025361 -0.000000830 22 1 0.000002933 0.000005280 -0.000005265 23 6 0.000125214 0.000189815 -0.000058023 24 6 0.000056872 0.000066385 0.000033088 25 6 0.000088882 0.000007793 -0.000010711 26 6 -0.000252559 0.000043459 0.000085245 27 6 0.000091951 -0.000247590 -0.000025642 28 1 -0.000013690 -0.000029489 0.000036560 29 1 -0.000001424 0.000013682 0.000000865 30 1 0.000079159 0.000013898 -0.000009821 31 1 0.000001295 0.000017006 0.000055384 32 1 -0.000036476 -0.000002515 -0.000018595 33 8 -0.000046968 -0.000139769 -0.000071445 34 8 -0.000035334 -0.000100608 -0.000005829 35 8 -0.000021370 -0.000024670 0.000049746 36 1 0.000024541 0.000044179 -0.000006156 37 8 0.000059730 0.000118141 -0.000108471 38 1 -0.000036963 -0.000003854 0.000013857 39 6 -0.000138897 0.000048546 -0.000045546 40 8 0.000130559 -0.000117512 0.000056525 41 8 0.000108792 -0.000020615 0.000047528 42 6 -0.000051896 0.000108538 -0.000070114 43 1 -0.000000548 0.000069845 -0.000138707 44 1 0.000036098 -0.000021886 -0.000001636 45 1 0.000063545 -0.000063425 0.000112004 46 6 -0.000126011 -0.000044605 0.000149380 47 6 -0.000019133 0.000008765 0.000010724 48 6 -0.000009420 -0.000021039 -0.000035977 49 6 0.000046251 -0.000079206 0.000034793 50 6 0.000017040 0.000130158 -0.000036230 51 1 -0.000000468 0.000028944 -0.000018592 52 1 0.000020088 0.000028301 -0.000005613 53 1 0.000006850 -0.000000659 0.000027470 54 1 0.000008496 -0.000057456 0.000052113 55 1 -0.000010657 -0.000006530 -0.000029349 56 8 -0.000021698 -0.000000369 -0.000069374 57 8 -0.000005799 -0.000026097 -0.000019399 58 1 0.000000245 -0.000002207 0.000021370 59 8 -0.000008768 0.000040085 0.000008885 60 1 0.000008821 0.000001904 0.000010299 61 8 -0.000004224 0.000056762 0.000011033 62 1 -0.000025690 -0.000010976 0.000005457 63 6 0.000042709 -0.000007462 -0.000168163 64 8 0.000014154 0.000058616 -0.000011774 65 8 0.000045619 0.000070212 -0.000057087 66 6 -0.000034237 -0.000035601 0.000030017 67 1 0.000014222 -0.000002186 -0.000005854 68 1 0.000014818 0.000005077 0.000009661 69 1 0.000012464 0.000001647 0.000000490 70 19 -0.000045389 -0.000160671 -0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252559 RMS 0.000064154 Leave Link 716 at Wed Oct 22 23:58:52 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 0.001431540 RMS 0.000108128 Search for a local minimum. Step number 29 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10813D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 DE= -3.32D-06 DEPred=-2.68D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.1031D+00 9.4079D-02 Trust test= 1.24D+00 RLast= 3.14D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 -1 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00254 0.00278 0.00417 0.00486 Eigenvalues --- 0.00555 0.00667 0.00749 0.00860 0.00955 Eigenvalues --- 0.01137 0.01320 0.01392 0.01422 0.01507 Eigenvalues --- 0.01538 0.01546 0.01554 0.01586 0.01615 Eigenvalues --- 0.01686 0.01769 0.01780 0.01937 0.02067 Eigenvalues --- 0.02099 0.02200 0.02292 0.02367 0.02631 Eigenvalues --- 0.02688 0.02892 0.02994 0.03168 0.03444 Eigenvalues --- 0.03587 0.03641 0.03814 0.03978 0.04202 Eigenvalues --- 0.04256 0.04357 0.04503 0.04574 0.04660 Eigenvalues --- 0.04729 0.04912 0.04939 0.04998 0.05056 Eigenvalues --- 0.05198 0.05291 0.05422 0.05477 0.05560 Eigenvalues --- 0.05645 0.05804 0.05964 0.06088 0.06221 Eigenvalues --- 0.06376 0.06521 0.06639 0.06917 0.06941 Eigenvalues --- 0.06976 0.07130 0.07244 0.07341 0.07406 Eigenvalues --- 0.07459 0.07783 0.07860 0.08761 0.08938 Eigenvalues --- 0.09177 0.09275 0.09745 0.09993 0.10095 Eigenvalues --- 0.10304 0.10465 0.10749 0.10814 0.10842 Eigenvalues --- 0.10970 0.11393 0.12361 0.12845 0.13375 Eigenvalues --- 0.13717 0.14410 0.15285 0.15523 0.15700 Eigenvalues --- 0.15957 0.15976 0.15994 0.15999 0.16001 Eigenvalues --- 0.16004 0.16013 0.16017 0.16031 0.16056 Eigenvalues --- 0.16219 0.16267 0.16518 0.16981 0.17290 Eigenvalues --- 0.17619 0.18272 0.18493 0.19142 0.19250 Eigenvalues --- 0.19665 0.20130 0.20449 0.20603 0.21025 Eigenvalues --- 0.21618 0.22163 0.22795 0.23098 0.23292 Eigenvalues --- 0.24244 0.24701 0.24903 0.25247 0.25532 Eigenvalues --- 0.25898 0.25982 0.26193 0.26818 0.26917 Eigenvalues --- 0.27386 0.27430 0.28378 0.28522 0.29785 Eigenvalues --- 0.31154 0.31261 0.31369 0.31393 0.31426 Eigenvalues --- 0.31601 0.31626 0.31742 0.31784 0.31811 Eigenvalues --- 0.31835 0.31969 0.32084 0.32112 0.32580 Eigenvalues --- 0.33431 0.33790 0.33933 0.34008 0.34052 Eigenvalues --- 0.34138 0.34146 0.34184 0.34247 0.34401 Eigenvalues --- 0.34411 0.34549 0.35573 0.37261 0.38899 Eigenvalues --- 0.40391 0.40705 0.41631 0.41749 0.42318 Eigenvalues --- 0.42704 0.43198 0.43449 0.43773 0.43868 Eigenvalues --- 0.43953 0.44307 0.44817 0.45294 0.45450 Eigenvalues --- 0.46180 0.46799 0.47660 0.50824 0.54509 Eigenvalues --- 0.54655 0.55375 0.56671 0.57381 0.57658 Eigenvalues --- 0.57747 0.58092 0.58158 0.58264 0.62943 Eigenvalues --- 0.80717 0.97818 1.00546 7.75374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.65631308D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.27D-05 SmlDif= 1.00D-05 RMS Error= 0.1168746561D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.57466 -0.12169 -0.59666 -0.00671 0.15040 Iteration 1 RMS(Cart)= 0.00301795 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ITry= 1 IFail=0 DXMaxC= 2.25D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52811 0.00003 0.00007 0.00005 0.00012 2.52824 R2 2.59688 0.00014 -0.00003 0.00002 0.00000 2.59688 R3 2.84899 0.00010 -0.00004 -0.00001 -0.00005 2.84895 R4 2.90821 -0.00002 -0.00008 0.00002 -0.00007 2.90814 R5 2.05660 -0.00005 0.00001 -0.00002 -0.00001 2.05659 R6 2.69157 0.00008 0.00063 0.00013 0.00076 2.69233 R7 2.69937 0.00022 -0.00065 -0.00001 -0.00065 2.69871 R8 2.90671 -0.00010 0.00016 -0.00010 0.00006 2.90677 R9 2.07181 -0.00002 -0.00003 0.00000 -0.00003 2.07178 R10 2.67156 -0.00005 0.00006 -0.00004 0.00002 2.67158 R11 2.85655 0.00004 -0.00003 -0.00005 -0.00008 2.85647 R12 2.08498 -0.00001 -0.00010 -0.00004 -0.00014 2.08484 R13 2.68844 -0.00001 0.00040 0.00009 0.00049 2.68893 R14 2.05429 -0.00001 0.00001 0.00001 0.00002 2.05432 R15 2.71165 0.00029 -0.00015 0.00011 -0.00003 2.71162 R16 1.84127 -0.00001 0.00003 0.00000 0.00003 1.84130 R17 1.83283 0.00002 0.00001 0.00001 0.00002 1.83286 R18 2.50294 0.00001 0.00000 0.00007 0.00008 2.50301 R19 2.31154 -0.00013 0.00003 0.00000 0.00003 2.31157 R20 2.73694 0.00002 0.00016 0.00007 0.00022 2.73717 R21 2.06503 0.00001 0.00000 0.00000 0.00000 2.06503 R22 2.06147 -0.00003 -0.00003 -0.00003 -0.00006 2.06140 R23 2.05818 0.00000 -0.00001 0.00000 -0.00001 2.05818 R24 2.89383 0.00020 -0.00024 0.00002 -0.00022 2.89361 R25 2.07512 -0.00003 0.00013 0.00008 0.00021 2.07533 R26 2.70708 -0.00008 -0.00015 -0.00007 -0.00022 2.70685 R27 2.88730 -0.00006 0.00012 0.00000 0.00011 2.88741 R28 2.89246 -0.00015 0.00013 -0.00002 0.00011 2.89257 R29 2.07526 0.00001 -0.00001 0.00001 0.00000 2.07526 R30 2.72217 -0.00006 0.00032 0.00004 0.00037 2.72254 R31 2.64517 -0.00012 -0.00025 -0.00008 -0.00033 2.64484 R32 2.92932 0.00001 -0.00013 0.00002 -0.00011 2.92921 R33 2.07379 -0.00001 -0.00001 0.00000 0.00000 2.07379 R34 2.67708 -0.00003 -0.00004 -0.00008 -0.00011 2.67697 R35 2.94191 -0.00017 0.00000 -0.00031 -0.00031 2.94160 R36 2.07477 0.00001 -0.00002 0.00003 0.00001 2.07478 R37 2.68114 -0.00014 0.00031 -0.00012 0.00018 2.68132 R38 2.06075 -0.00005 0.00003 -0.00005 -0.00002 2.06073 R39 2.70262 0.00004 -0.00034 0.00001 -0.00033 2.70229 R40 1.85103 0.00001 0.00000 -0.00002 -0.00003 1.85100 R41 1.83309 -0.00001 0.00000 -0.00001 -0.00001 1.83308 R42 2.53596 -0.00005 -0.00022 -0.00010 -0.00033 2.53563 R43 2.29574 -0.00011 0.00012 -0.00001 0.00011 2.29585 R44 6.96949 -0.00004 0.00043 -0.00007 0.00037 6.96986 R45 2.74116 0.00006 -0.00023 -0.00001 -0.00024 2.74092 R46 5.79727 -0.00007 0.00452 0.00631 0.01082 5.80809 R47 2.05856 -0.00001 -0.00004 -0.00001 -0.00005 2.05850 R48 2.06228 0.00000 0.00002 0.00001 0.00003 2.06231 R49 2.06469 -0.00003 0.00010 0.00000 0.00011 2.06480 R50 7.51588 0.00005 0.00476 0.00481 0.00955 7.52543 R51 2.93963 -0.00007 0.00030 -0.00014 0.00015 2.93979 R52 2.07010 0.00002 -0.00006 0.00004 -0.00002 2.07008 R53 2.68535 -0.00008 0.00019 -0.00004 0.00014 2.68550 R54 2.88793 -0.00006 0.00006 -0.00011 -0.00006 2.88787 R55 2.90013 -0.00005 -0.00017 -0.00006 -0.00024 2.89989 R56 2.06718 -0.00003 0.00003 -0.00001 0.00002 2.06720 R57 2.68132 0.00002 -0.00018 -0.00002 -0.00021 2.68112 R58 2.67188 -0.00001 0.00013 0.00002 0.00015 2.67203 R59 2.89782 -0.00009 0.00015 -0.00001 0.00014 2.89795 R60 2.06494 -0.00003 0.00002 -0.00002 0.00000 2.06494 R61 2.67814 -0.00002 0.00011 0.00004 0.00015 2.67829 R62 2.89736 0.00000 -0.00017 0.00012 -0.00005 2.89731 R63 2.08020 -0.00001 -0.00001 0.00000 -0.00001 2.08019 R64 2.68690 -0.00003 0.00009 -0.00009 0.00000 2.68689 R65 2.06612 -0.00005 0.00003 -0.00004 -0.00002 2.06611 R66 1.83434 0.00001 -0.00001 0.00000 -0.00001 1.83432 R67 1.84146 0.00001 -0.00002 0.00001 -0.00001 1.84145 R68 1.84248 -0.00001 0.00006 -0.00002 0.00004 1.84252 R69 2.53705 0.00000 -0.00008 0.00000 -0.00009 2.53697 R70 2.29274 -0.00001 -0.00003 0.00002 -0.00002 2.29272 R71 6.57459 -0.00001 0.00210 0.00042 0.00252 6.57711 R72 2.72178 -0.00003 0.00007 -0.00002 0.00004 2.72183 R73 4.91039 0.00006 0.00119 0.00050 0.00169 4.91208 R74 2.06678 0.00001 -0.00003 0.00001 -0.00001 2.06677 R75 2.06663 -0.00001 0.00000 -0.00002 -0.00002 2.06661 R76 2.05949 0.00000 -0.00001 0.00000 -0.00001 2.05948 A1 2.17643 -0.00016 -0.00008 -0.00006 -0.00014 2.17629 A2 2.14712 -0.00007 -0.00032 -0.00025 -0.00057 2.14655 A3 1.95530 0.00024 0.00044 0.00030 0.00074 1.95604 A4 1.93713 0.00011 -0.00017 0.00014 -0.00004 1.93710 A5 1.93979 -0.00013 -0.00038 -0.00008 -0.00046 1.93933 A6 1.97383 -0.00021 0.00033 0.00010 0.00043 1.97425 A7 1.84812 -0.00007 -0.00021 -0.00014 -0.00035 1.84777 A8 1.92032 -0.00017 0.00022 0.00004 0.00026 1.92058 A9 1.83819 0.00048 0.00020 -0.00008 0.00012 1.83830 A10 1.96921 0.00006 0.00015 -0.00012 0.00003 1.96924 A11 1.85582 0.00003 -0.00001 -0.00004 -0.00004 1.85578 A12 1.93177 -0.00005 0.00005 0.00004 0.00009 1.93186 A13 1.85897 -0.00008 -0.00028 0.00006 -0.00022 1.85875 A14 1.98137 0.00001 0.00005 -0.00006 -0.00001 1.98136 A15 1.85698 0.00003 0.00001 0.00013 0.00013 1.85711 A16 1.94179 0.00001 0.00000 0.00002 0.00002 1.94181 A17 1.89166 -0.00001 0.00047 -0.00014 0.00033 1.89200 A18 1.85845 -0.00001 -0.00035 0.00009 -0.00026 1.85819 A19 1.89676 0.00010 0.00047 0.00006 0.00053 1.89729 A20 1.95576 -0.00010 -0.00039 -0.00007 -0.00046 1.95530 A21 1.91836 0.00001 -0.00019 0.00003 -0.00015 1.91821 A22 2.13378 0.00004 0.00005 0.00000 0.00005 2.13382 A23 2.07671 -0.00002 -0.00021 -0.00002 -0.00023 2.07647 A24 2.07261 -0.00002 0.00016 0.00001 0.00017 2.07278 A25 1.99509 0.00017 -0.00029 0.00010 -0.00019 1.99490 A26 2.06462 -0.00143 0.00004 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0.00022 -0.00032 -0.00010 2.93109 D160 0.85998 0.00000 0.00008 -0.00036 -0.00027 0.85971 D161 -1.19955 0.00000 -0.00015 -0.00043 -0.00058 -1.20013 D162 0.90633 0.00001 0.00020 -0.00042 -0.00022 0.90611 D163 -1.16488 0.00002 0.00007 -0.00046 -0.00039 -1.16527 D164 3.05878 0.00002 -0.00016 -0.00054 -0.00070 3.05808 D165 -1.23937 -0.00001 0.00016 -0.00048 -0.00032 -1.23970 D166 2.97261 -0.00001 0.00003 -0.00052 -0.00049 2.97211 D167 0.91308 -0.00001 -0.00021 -0.00060 -0.00081 0.91227 D168 -0.97677 -0.00002 0.00011 0.00022 0.00033 -0.97644 D169 -3.07137 0.00000 -0.00002 0.00016 0.00014 -3.07123 D170 1.10182 -0.00002 0.00008 0.00020 0.00027 1.10209 D171 -2.85477 0.00002 -0.00070 0.00001 -0.00069 -2.85546 D172 -0.74425 -0.00001 -0.00061 -0.00012 -0.00073 -0.74499 D173 1.29626 0.00001 -0.00068 -0.00011 -0.00079 1.29547 D174 -0.96892 0.00001 -0.00028 0.00025 -0.00004 -0.96895 D175 1.09077 0.00001 -0.00024 0.00036 0.00012 1.09090 D176 -3.09920 0.00004 -0.00030 0.00029 -0.00001 -3.09921 D177 1.10551 -0.00001 -0.00017 0.00019 0.00002 1.10553 D178 -3.11799 -0.00001 -0.00012 0.00031 0.00019 -3.11780 D179 -1.02478 0.00002 -0.00018 0.00023 0.00005 -1.02473 D180 3.13744 0.00001 -0.00029 0.00038 0.00009 3.13753 D181 -1.08605 0.00001 -0.00024 0.00049 0.00025 -1.08580 D182 1.00716 0.00004 -0.00030 0.00042 0.00012 1.00728 D183 -0.72889 0.00000 0.00191 0.00041 0.00232 -0.72657 D184 1.42699 0.00000 0.00178 0.00031 0.00210 1.42908 D185 -2.80740 0.00001 0.00169 0.00046 0.00214 -2.80525 D186 -1.02076 -0.00001 -0.00039 0.00008 -0.00031 -1.02107 D187 1.01874 0.00001 -0.00011 0.00009 -0.00002 1.01872 D188 3.11654 0.00002 -0.00052 0.00005 -0.00047 3.11607 D189 -3.09341 0.00000 -0.00031 0.00008 -0.00024 -3.09365 D190 -1.05392 0.00002 -0.00003 0.00009 0.00006 -1.05386 D191 1.04389 0.00003 -0.00044 0.00005 -0.00039 1.04349 D192 1.10166 0.00000 -0.00062 0.00018 -0.00045 1.10121 D193 3.14115 0.00002 -0.00034 0.00019 -0.00015 3.14100 D194 -1.04422 0.00003 -0.00075 0.00014 -0.00061 -1.04483 D195 -0.74742 -0.00001 -0.00065 0.00009 -0.00056 -0.74798 D196 -2.87276 0.00002 -0.00059 0.00000 -0.00059 -2.87335 D197 1.34041 0.00001 -0.00087 0.00000 -0.00087 1.33954 D198 -0.15687 -0.00001 0.00136 0.00105 0.00241 -0.15446 D199 3.03560 -0.00004 0.00132 0.00054 0.00185 3.03746 D200 -2.61881 0.00005 0.00096 0.00076 0.00172 -2.61709 D201 -1.67787 -0.00004 -0.00047 -0.00038 -0.00084 -1.67872 D202 -1.99861 -0.00003 -0.00035 -0.00017 -0.00053 -1.99913 D203 -2.30407 -0.00003 -0.00016 -0.00008 -0.00024 -2.30430 D204 0.75335 -0.00003 0.00005 0.00005 0.00010 0.75345 D205 0.43262 -0.00002 0.00017 0.00025 0.00042 0.43304 D206 0.12716 -0.00001 0.00036 0.00035 0.00071 0.12786 D207 -1.07053 0.00000 0.00002 -0.00052 -0.00050 -1.07103 D208 1.09093 -0.00001 0.00002 -0.00055 -0.00053 1.09040 D209 -3.12884 0.00001 -0.00002 -0.00050 -0.00052 -3.12936 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.022457 0.001800 NO RMS Displacement 0.003022 0.001200 NO Predicted change in Energy=-2.887293D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:58:52 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730316 -0.028266 1.661619 2 6 0 -3.337845 -1.463079 -0.159610 3 6 0 -4.489680 -0.787362 -0.924443 4 6 0 -4.681680 0.687723 -0.532895 5 6 0 -4.249835 0.936624 0.894139 6 1 0 -5.406053 -1.310358 -0.626626 7 1 0 -4.063836 1.309239 -1.203076 8 1 0 -4.380128 1.930770 1.314232 9 1 0 -3.319999 -2.534644 -0.348895 10 8 0 -3.502301 -1.318829 1.248214 11 8 0 -2.061123 -0.893330 -0.450861 12 8 0 -4.350044 -0.987976 -2.316891 13 1 0 -3.779829 -0.290606 -2.688283 14 8 0 -6.059436 0.981996 -0.732648 15 1 0 -6.180062 1.944368 -0.735080 16 6 0 -3.202516 0.223094 3.051257 17 8 0 -3.655393 -0.487221 4.073389 18 8 0 -2.330426 1.062981 3.225441 19 6 0 -4.760080 -1.411355 3.919627 20 1 0 -5.549561 -0.972970 3.304263 21 1 0 -4.405276 -2.343217 3.477255 22 1 0 -5.126341 -1.582832 4.930901 23 6 0 -0.381166 -0.255149 -1.934091 24 6 0 0.950642 -1.048894 -0.043793 25 6 0 0.965046 -2.342543 -0.861869 26 6 0 -0.491540 -2.677989 -1.272429 27 6 0 -1.330198 -1.402207 -1.575942 28 1 0 0.229346 -0.544543 -2.799888 29 1 0 1.337401 -3.141991 -0.208780 30 1 0 -0.419423 -3.251368 -2.205960 31 1 0 -2.014294 -1.598777 -2.402104 32 1 0 0.276089 -1.213987 0.806927 33 8 0 0.467450 0.061427 -0.824400 34 8 0 2.150666 -0.652587 0.557644 35 8 0 1.749686 -2.232582 -2.036169 36 1 0 2.665333 -2.474565 -1.786228 37 8 0 -1.170731 -3.405443 -0.261107 38 1 0 -0.842194 -4.318095 -0.269661 39 6 0 -1.192417 0.976822 -2.332534 40 8 0 -0.760144 2.117236 -1.773050 41 8 0 -2.127382 0.918977 -3.106162 42 6 0 -1.399524 3.330659 -2.244807 43 1 0 -0.865089 4.142724 -1.753348 44 1 0 -1.307573 3.403940 -3.329783 45 1 0 -2.457948 3.335995 -1.973548 46 6 0 3.766698 1.133752 0.311851 47 6 0 5.198446 0.085991 1.904940 48 6 0 4.861475 -1.303533 1.347679 49 6 0 4.422891 -1.199521 -0.118113 50 6 0 3.249402 -0.221638 -0.249779 51 1 0 4.637760 1.433723 -0.280818 52 1 0 4.033212 -1.720330 1.925861 53 1 0 5.259051 -0.803281 -0.714410 54 1 0 2.941392 -0.116668 -1.293568 55 1 0 5.305404 0.058260 2.993261 56 8 0 4.143112 1.006278 1.676256 57 8 0 6.405915 0.475736 1.280878 58 1 0 6.794870 1.212885 1.778421 59 8 0 5.942697 -2.212030 1.467233 60 1 0 6.748501 -1.717609 1.231044 61 8 0 4.060131 -2.485003 -0.605532 62 1 0 4.735871 -3.104841 -0.274111 63 6 0 2.679681 2.205905 0.246533 64 8 0 2.564511 2.945423 -0.867995 65 8 0 1.881395 2.379279 1.143565 66 6 0 3.524905 2.913457 -1.940918 67 1 0 4.511245 3.236901 -1.596431 68 1 0 3.585411 1.922140 -2.398742 69 1 0 3.150814 3.625704 -2.676096 70 19 0 -0.597305 1.604190 1.252959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1389965 0.0580474 0.0567030 Leave Link 202 at Wed Oct 22 23:58:52 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.9524816546 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= 70 NActive= 70 NUniq= 70 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 Wed Oct 22 23:58:52 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:58:54 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:58:54 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000397 -0.000157 0.000159 Rot= 1.000000 -0.000038 -0.000002 -0.000029 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= -2771.81944589970 Leave Link 401 at Wed Oct 22 23:59:06 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00134837050 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00134837050 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.03D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -2772.00139822599 Delta-E= -0.000049855484 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00139822599 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 2.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.106D+01 Coeff: -0.605D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.91D-04 DE=-4.99D-05 OVMax= 2.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.07D+00 E= -2772.00139826856 Delta-E= -0.000000042575 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00139826856 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 5.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.642D+00 0.409D+00 Coeff: -0.507D-01 0.642D+00 0.409D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.56D-04 DE=-4.26D-08 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.45D-07 CP: 1.00D+00 1.08D+00 4.69D-01 E= -2772.00139900639 Delta-E= -0.000000737826 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00139900639 IErMin= 4 ErrMin= 8.65D-06 ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 5.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.206D+00 0.223D+00 0.590D+00 Coeff: -0.180D-01 0.206D+00 0.223D+00 0.590D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=5.27D-05 DE=-7.38D-07 OVMax= 6.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.09D+00 5.09D-01 7.35D-01 E= -2772.00139904170 Delta-E= -0.000000035314 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00139904170 IErMin= 5 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-02 0.713D-01 0.107D+00 0.393D+00 0.436D+00 Coeff: -0.672D-02 0.713D-01 0.107D+00 0.393D+00 0.436D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.80D-05 DE=-3.53D-08 OVMax= 1.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.72D-08 CP: 1.00D+00 1.09D+00 5.26D-01 8.07D-01 5.83D-01 E= -2772.00139905254 Delta-E= -0.000000010836 Rises=F Damp=F DIIS: error= 5.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00139905254 IErMin= 6 ErrMin= 5.59D-07 ErrMax= 5.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03-0.961D-03 0.140D-01 0.879D-01 0.187D+00 0.712D+00 Coeff: -0.279D-03-0.961D-03 0.140D-01 0.879D-01 0.187D+00 0.712D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=3.87D-06 DE=-1.08D-08 OVMax= 4.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.09D+00 5.31D-01 8.21D-01 6.27D-01 CP: 8.01D-01 E= -2772.00139905312 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00139905312 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03-0.866D-02-0.379D-02 0.732D-02 0.578D-01 0.396D+00 Coeff-Com: 0.550D+00 Coeff: 0.575D-03-0.866D-02-0.379D-02 0.732D-02 0.578D-01 0.396D+00 Coeff: 0.550D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=9.20D-07 DE=-5.80D-10 OVMax= 1.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.84D-09 CP: 1.00D+00 1.09D+00 5.30D-01 8.26D-01 6.42D-01 CP: 8.66D-01 6.67D-01 E= -2772.00139905312 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00139905312 IErMin= 8 ErrMin= 3.91D-08 ErrMax= 3.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.369D-02-0.259D-02-0.288D-02 0.120D-01 0.124D+00 Coeff-Com: 0.247D+00 0.626D+00 Coeff: 0.268D-03-0.369D-02-0.259D-02-0.288D-02 0.120D-01 0.124D+00 Coeff: 0.247D+00 0.626D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=3.24D-07 DE= 0.00D+00 OVMax= 6.22D-07 SCF Done: E(RB3LYP) = -2772.00139905 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0072 KE= 2.752219604404D+03 PE=-1.846614500173D+04 EE= 6.948971516616D+03 Leave Link 502 at Thu Oct 23 00:01:21 2014, MaxMem= 1048576000 cpu: 1073.4 (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 00:01:21 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:01:21 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 00:02:16 2014, MaxMem= 1048576000 cpu: 434.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68340362D+00 1.23889243D+00-8.91107470D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052457 -0.000015388 0.000053377 2 6 -0.000331033 -0.000097774 0.000274765 3 6 0.000017088 0.000042225 -0.000120503 4 6 -0.000185009 -0.000022364 -0.000005193 5 6 0.000034853 -0.000001510 -0.000005314 6 1 0.000047540 -0.000047535 0.000019286 7 1 0.000063112 -0.000067860 -0.000031634 8 1 -0.000044488 -0.000019180 -0.000007666 9 1 0.000053515 0.000050581 -0.000000735 10 8 0.000074081 -0.000086898 -0.000191607 11 8 0.000137477 0.000207104 0.000064332 12 8 -0.000033498 0.000128007 0.000053718 13 1 0.000043852 -0.000043066 0.000003949 14 8 0.000126137 -0.000017059 -0.000030066 15 1 -0.000007324 0.000014567 0.000009276 16 6 -0.000009497 0.000037152 0.000042606 17 8 -0.000081832 0.000068977 -0.000022714 18 8 -0.000136840 -0.000051060 0.000095814 19 6 0.000082713 -0.000019842 0.000011842 20 1 -0.000019252 0.000017257 -0.000002028 21 1 -0.000018308 0.000014348 -0.000007253 22 1 -0.000007370 -0.000001516 -0.000011576 23 6 0.000096295 0.000249775 -0.000174854 24 6 0.000002955 0.000094997 -0.000074719 25 6 0.000093718 0.000060364 0.000079402 26 6 -0.000339396 -0.000017879 0.000132152 27 6 0.000096643 -0.000247000 -0.000084393 28 1 -0.000031160 -0.000031394 0.000076351 29 1 -0.000004403 -0.000020880 -0.000038319 30 1 0.000086092 -0.000010792 0.000007174 31 1 -0.000005905 0.000040631 0.000038812 32 1 -0.000023444 0.000004341 -0.000012703 33 8 -0.000025210 -0.000212895 0.000050817 34 8 -0.000047457 -0.000103013 0.000092166 35 8 0.000000326 -0.000052997 0.000021085 36 1 0.000038814 0.000044796 0.000002844 37 8 0.000126067 0.000124967 -0.000154697 38 1 -0.000032515 -0.000011705 0.000025412 39 6 -0.000193739 0.000017316 -0.000130209 40 8 0.000162004 -0.000109270 0.000122941 41 8 0.000120647 -0.000054299 0.000076696 42 6 -0.000141089 0.000151679 -0.000117084 43 1 0.000013980 0.000062863 -0.000122970 44 1 0.000066467 -0.000024897 0.000007373 45 1 0.000087014 -0.000065857 0.000127295 46 6 -0.000150378 -0.000123648 0.000172365 47 6 0.000065290 0.000014311 0.000024030 48 6 0.000003938 -0.000074813 -0.000111225 49 6 0.000038477 -0.000095514 0.000081842 50 6 0.000122972 0.000199307 -0.000087186 51 1 -0.000004595 0.000046316 -0.000009307 52 1 0.000019727 0.000010075 -0.000016104 53 1 -0.000006388 0.000006277 0.000019265 54 1 0.000000147 -0.000075946 0.000049287 55 1 -0.000016040 -0.000011093 -0.000031102 56 8 -0.000052826 0.000024118 -0.000103265 57 8 -0.000041597 -0.000002047 -0.000009486 58 1 0.000016602 0.000004454 0.000021385 59 8 -0.000045488 0.000052851 0.000077617 60 1 -0.000001639 0.000009126 -0.000016789 61 8 0.000005911 0.000055900 -0.000001538 62 1 -0.000041257 -0.000013592 -0.000006938 63 6 0.000035633 0.000056420 -0.000134002 64 8 0.000050339 0.000035911 -0.000064400 65 8 -0.000005984 0.000052084 -0.000024247 66 6 -0.000053319 -0.000021902 0.000041696 67 1 0.000015997 0.000003156 -0.000004585 68 1 0.000019429 0.000007192 0.000000142 69 1 0.000014232 -0.000001496 -0.000005222 70 19 0.000005737 -0.000135464 -0.000005481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339396 RMS 0.000084616 Leave Link 716 at Thu Oct 23 00:02:16 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. Internal Forces: Max 0.001352261 RMS 0.000102205 Search for a local minimum. Step number 30 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10221D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 DE= -4.43D-06 DEPred=-2.89D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 1.1031D+00 1.2267D-01 Trust test= 1.53D+00 RLast= 4.09D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 ITU= -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00201 0.00269 0.00445 0.00490 Eigenvalues --- 0.00557 0.00665 0.00746 0.00860 0.00933 Eigenvalues --- 0.01180 0.01354 0.01370 0.01417 0.01508 Eigenvalues --- 0.01536 0.01548 0.01552 0.01586 0.01620 Eigenvalues --- 0.01687 0.01762 0.01774 0.01943 0.02072 Eigenvalues --- 0.02104 0.02224 0.02305 0.02417 0.02639 Eigenvalues --- 0.02698 0.02891 0.03002 0.03176 0.03429 Eigenvalues --- 0.03594 0.03636 0.03800 0.03986 0.04182 Eigenvalues --- 0.04250 0.04342 0.04504 0.04580 0.04659 Eigenvalues --- 0.04744 0.04907 0.04943 0.04998 0.05086 Eigenvalues --- 0.05180 0.05316 0.05448 0.05476 0.05551 Eigenvalues --- 0.05624 0.05861 0.05961 0.06101 0.06194 Eigenvalues --- 0.06367 0.06528 0.06641 0.06915 0.06953 Eigenvalues --- 0.06977 0.07130 0.07250 0.07261 0.07392 Eigenvalues --- 0.07475 0.07753 0.07864 0.08738 0.08956 Eigenvalues --- 0.09234 0.09282 0.09744 0.09967 0.10087 Eigenvalues --- 0.10304 0.10461 0.10741 0.10813 0.10822 Eigenvalues --- 0.10924 0.11536 0.12425 0.12772 0.13308 Eigenvalues --- 0.13530 0.14198 0.15288 0.15503 0.15704 Eigenvalues --- 0.15962 0.15979 0.15998 0.16000 0.16001 Eigenvalues --- 0.16006 0.16009 0.16020 0.16033 0.16069 Eigenvalues --- 0.16191 0.16278 0.16529 0.16886 0.17301 Eigenvalues --- 0.17607 0.18247 0.18478 0.19138 0.19296 Eigenvalues --- 0.19810 0.20152 0.20486 0.20600 0.20997 Eigenvalues --- 0.21314 0.21804 0.22793 0.23098 0.23528 Eigenvalues --- 0.24259 0.24665 0.24900 0.25226 0.25534 Eigenvalues --- 0.25830 0.25965 0.26277 0.26837 0.26923 Eigenvalues --- 0.27389 0.27797 0.28117 0.28669 0.29668 Eigenvalues --- 0.31078 0.31233 0.31291 0.31401 0.31431 Eigenvalues --- 0.31592 0.31614 0.31703 0.31782 0.31793 Eigenvalues --- 0.31837 0.31974 0.32067 0.32103 0.32675 Eigenvalues --- 0.33082 0.33601 0.33889 0.34004 0.34053 Eigenvalues --- 0.34133 0.34146 0.34163 0.34212 0.34402 Eigenvalues --- 0.34411 0.34657 0.35547 0.36416 0.38553 Eigenvalues --- 0.40065 0.40743 0.41719 0.41848 0.42417 Eigenvalues --- 0.42747 0.43049 0.43618 0.43799 0.43883 Eigenvalues --- 0.43992 0.44203 0.44840 0.45302 0.45455 Eigenvalues --- 0.46247 0.47488 0.49980 0.52466 0.54585 Eigenvalues --- 0.55384 0.55665 0.56745 0.57459 0.57683 Eigenvalues --- 0.57749 0.58136 0.58200 0.58785 0.62638 Eigenvalues --- 0.80962 0.97768 1.00458 7.13622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.76514840D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.54D-06 SmlDif= 1.00D-05 RMS Error= 0.1381806063D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.96567 -0.43869 -0.82427 0.08281 0.21448 Iteration 1 RMS(Cart)= 0.00470199 RMS(Int)= 0.00001982 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 ITry= 1 IFail=0 DXMaxC= 3.70D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52824 0.00002 0.00013 0.00004 0.00017 2.52840 R2 2.59688 0.00008 0.00002 -0.00009 -0.00007 2.59681 R3 2.84895 0.00007 -0.00014 -0.00006 -0.00020 2.84874 R4 2.90814 -0.00004 -0.00011 0.00005 -0.00006 2.90808 R5 2.05659 -0.00005 -0.00003 -0.00006 -0.00009 2.05650 R6 2.69233 -0.00005 0.00082 -0.00005 0.00077 2.69310 R7 2.69871 0.00033 -0.00076 0.00019 -0.00057 2.69814 R8 2.90677 -0.00010 0.00000 -0.00013 -0.00013 2.90664 R9 2.07178 -0.00001 -0.00005 0.00000 -0.00005 2.07173 R10 2.67158 -0.00008 -0.00005 -0.00006 -0.00011 2.67147 R11 2.85647 0.00003 -0.00012 -0.00001 -0.00013 2.85634 R12 2.08484 0.00001 -0.00014 -0.00004 -0.00018 2.08466 R13 2.68893 -0.00011 0.00053 -0.00007 0.00046 2.68939 R14 2.05432 -0.00001 0.00002 -0.00001 0.00001 2.05433 R15 2.71162 0.00030 -0.00001 0.00015 0.00014 2.71175 R16 1.84130 -0.00001 0.00002 0.00002 0.00004 1.84134 R17 1.83286 0.00002 0.00003 0.00001 0.00004 1.83289 R18 2.50301 -0.00003 0.00002 -0.00002 0.00000 2.50301 R19 2.31157 -0.00012 0.00001 -0.00002 0.00000 2.31157 R20 2.73717 -0.00003 0.00022 -0.00005 0.00017 2.73734 R21 2.06503 0.00002 0.00002 0.00002 0.00004 2.06506 R22 2.06140 -0.00001 -0.00006 0.00000 -0.00006 2.06134 R23 2.05818 -0.00001 -0.00002 -0.00001 -0.00002 2.05815 R24 2.89361 0.00017 -0.00018 -0.00001 -0.00018 2.89343 R25 2.07533 -0.00007 0.00020 -0.00005 0.00015 2.07548 R26 2.70685 -0.00003 -0.00037 0.00009 -0.00028 2.70657 R27 2.88741 -0.00007 0.00015 -0.00002 0.00013 2.88754 R28 2.89257 -0.00014 0.00006 -0.00002 0.00004 2.89261 R29 2.07526 0.00000 0.00001 0.00000 0.00002 2.07528 R30 2.72254 -0.00012 0.00039 -0.00009 0.00030 2.72284 R31 2.64484 -0.00006 -0.00041 0.00000 -0.00042 2.64442 R32 2.92921 0.00006 -0.00002 0.00012 0.00010 2.92931 R33 2.07379 -0.00001 -0.00003 0.00002 0.00000 2.07378 R34 2.67697 0.00001 -0.00019 0.00010 -0.00010 2.67687 R35 2.94160 -0.00009 -0.00059 0.00002 -0.00056 2.94103 R36 2.07478 0.00001 0.00003 0.00001 0.00004 2.07483 R37 2.68132 -0.00020 0.00011 -0.00016 -0.00005 2.68127 R38 2.06073 -0.00003 -0.00002 -0.00005 -0.00007 2.06066 R39 2.70229 0.00012 -0.00036 0.00005 -0.00031 2.70198 R40 1.85100 0.00002 -0.00005 0.00006 0.00001 1.85101 R41 1.83308 0.00000 -0.00003 0.00001 -0.00002 1.83306 R42 2.53563 0.00001 -0.00030 -0.00007 -0.00037 2.53526 R43 2.29585 -0.00014 0.00008 0.00002 0.00010 2.29594 R44 6.96986 -0.00001 -0.00027 0.00149 0.00123 6.97109 R45 2.74092 0.00010 -0.00016 0.00001 -0.00015 2.74078 R46 5.80809 -0.00008 0.00929 0.00819 0.01751 5.82560 R47 2.05850 0.00000 -0.00006 -0.00001 -0.00006 2.05844 R48 2.06231 -0.00001 0.00003 0.00000 0.00003 2.06234 R49 2.06480 -0.00005 0.00010 -0.00003 0.00007 2.06487 R50 7.52543 0.00005 0.00881 0.00623 0.01501 7.54045 R51 2.93979 -0.00007 0.00014 -0.00001 0.00013 2.93992 R52 2.07008 0.00002 0.00000 0.00002 0.00001 2.07010 R53 2.68550 -0.00011 0.00012 -0.00006 0.00006 2.68556 R54 2.88787 -0.00003 -0.00007 0.00004 -0.00003 2.88784 R55 2.89989 0.00001 -0.00026 0.00005 -0.00022 2.89967 R56 2.06720 -0.00004 0.00000 -0.00003 -0.00003 2.06717 R57 2.68112 0.00006 -0.00023 0.00000 -0.00023 2.68089 R58 2.67203 -0.00002 0.00019 -0.00002 0.00017 2.67220 R59 2.89795 -0.00011 0.00007 -0.00016 -0.00009 2.89787 R60 2.06494 -0.00003 -0.00001 -0.00002 -0.00003 2.06491 R61 2.67829 -0.00007 0.00014 -0.00008 0.00007 2.67835 R62 2.89731 -0.00001 -0.00002 -0.00007 -0.00009 2.89722 R63 2.08019 -0.00001 -0.00002 0.00000 -0.00002 2.08018 R64 2.68689 -0.00002 -0.00003 0.00001 -0.00001 2.68688 R65 2.06611 -0.00005 -0.00005 -0.00005 -0.00010 2.06601 R66 1.83432 0.00002 -0.00002 0.00001 -0.00001 1.83431 R67 1.84145 0.00001 -0.00002 0.00001 -0.00001 1.84144 R68 1.84252 -0.00003 0.00004 -0.00001 0.00003 1.84255 R69 2.53697 0.00004 -0.00008 0.00000 -0.00008 2.53689 R70 2.29272 0.00002 -0.00001 0.00001 -0.00001 2.29271 R71 6.57711 -0.00002 0.00289 0.00051 0.00340 6.58051 R72 2.72183 -0.00003 0.00004 -0.00005 -0.00001 2.72181 R73 4.91208 0.00002 0.00205 -0.00010 0.00195 4.91403 R74 2.06677 0.00001 -0.00001 0.00002 0.00001 2.06678 R75 2.06661 -0.00001 -0.00002 0.00000 -0.00003 2.06659 R76 2.05948 0.00000 -0.00001 0.00000 -0.00001 2.05947 A1 2.17629 -0.00011 -0.00018 0.00006 -0.00011 2.17617 A2 2.14655 -0.00003 -0.00066 -0.00015 -0.00081 2.14574 A3 1.95604 0.00015 0.00089 0.00011 0.00100 1.95704 A4 1.93710 0.00011 0.00002 0.00006 0.00008 1.93718 A5 1.93933 -0.00008 -0.00035 0.00021 -0.00013 1.93919 A6 1.97425 -0.00029 0.00035 0.00010 0.00045 1.97470 A7 1.84777 -0.00007 -0.00034 -0.00009 -0.00043 1.84734 A8 1.92058 -0.00013 0.00023 -0.00023 0.00000 1.92058 A9 1.83830 0.00049 0.00005 -0.00008 -0.00003 1.83827 A10 1.96924 0.00005 0.00001 -0.00003 -0.00002 1.96922 A11 1.85578 0.00003 -0.00014 -0.00002 -0.00016 1.85562 A12 1.93186 -0.00007 0.00016 -0.00002 0.00014 1.93201 A13 1.85875 -0.00007 -0.00004 0.00007 0.00003 1.85877 A14 1.98136 0.00002 -0.00026 -0.00002 -0.00028 1.98108 A15 1.85711 0.00003 0.00028 0.00003 0.00031 1.85742 A16 1.94181 -0.00001 0.00016 0.00000 0.00016 1.94197 A17 1.89200 -0.00001 0.00018 -0.00015 0.00003 1.89203 A18 1.85819 -0.00001 -0.00028 0.00004 -0.00023 1.85795 A19 1.89729 0.00009 0.00058 0.00006 0.00064 1.89793 A20 1.95530 -0.00007 -0.00048 0.00000 -0.00048 1.95482 A21 1.91821 0.00001 -0.00017 0.00004 -0.00013 1.91808 A22 2.13382 0.00002 0.00003 0.00002 0.00005 2.13387 A23 2.07647 0.00000 -0.00024 0.00001 -0.00023 2.07624 A24 2.07278 -0.00002 0.00020 -0.00004 0.00017 2.07295 A25 1.99490 0.00014 -0.00019 0.00013 -0.00007 1.99483 A26 2.06441 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0.00004 -1.31979 D159 2.93109 -0.00001 -0.00006 0.00041 0.00035 2.93144 D160 0.85971 0.00000 -0.00023 0.00044 0.00021 0.85992 D161 -1.20013 0.00002 -0.00057 0.00056 -0.00001 -1.20014 D162 0.90611 0.00001 -0.00017 0.00041 0.00024 0.90635 D163 -1.16527 0.00002 -0.00034 0.00044 0.00010 -1.16517 D164 3.05808 0.00004 -0.00068 0.00057 -0.00012 3.05796 D165 -1.23970 -0.00001 -0.00032 0.00057 0.00026 -1.23944 D166 2.97211 0.00000 -0.00049 0.00060 0.00011 2.97222 D167 0.91227 0.00002 -0.00083 0.00072 -0.00010 0.91217 D168 -0.97644 -0.00003 0.00048 -0.00021 0.00027 -0.97617 D169 -3.07123 0.00001 0.00027 -0.00016 0.00012 -3.07112 D170 1.10209 -0.00001 0.00046 -0.00034 0.00013 1.10222 D171 -2.85546 0.00002 -0.00045 -0.00001 -0.00046 -2.85592 D172 -0.74499 0.00000 -0.00051 0.00000 -0.00051 -0.74549 D173 1.29547 0.00001 -0.00062 0.00009 -0.00053 1.29493 D174 -0.96895 0.00002 -0.00029 -0.00005 -0.00034 -0.96929 D175 1.09090 0.00001 -0.00020 -0.00001 -0.00021 1.09069 D176 -3.09921 0.00005 -0.00029 0.00027 -0.00002 -3.09923 D177 1.10553 0.00000 -0.00026 -0.00005 -0.00031 1.10522 D178 -3.11780 -0.00001 -0.00017 -0.00002 -0.00019 -3.11799 D179 -1.02473 0.00003 -0.00026 0.00026 0.00000 -1.02472 D180 3.13753 0.00002 -0.00016 -0.00009 -0.00025 3.13728 D181 -1.08580 0.00001 -0.00007 -0.00006 -0.00013 -1.08593 D182 1.00728 0.00005 -0.00016 0.00023 0.00006 1.00734 D183 -0.72657 -0.00002 0.00266 -0.00018 0.00248 -0.72410 D184 1.42908 -0.00002 0.00237 -0.00013 0.00224 1.43132 D185 -2.80525 0.00000 0.00246 -0.00012 0.00234 -2.80291 D186 -1.02107 -0.00001 -0.00004 -0.00030 -0.00034 -1.02141 D187 1.01872 0.00001 0.00030 -0.00023 0.00006 1.01878 D188 3.11607 0.00003 -0.00016 0.00012 -0.00004 3.11604 D189 -3.09365 0.00000 0.00018 -0.00036 -0.00018 -3.09383 D190 -1.05386 0.00001 0.00052 -0.00030 0.00022 -1.05364 D191 1.04349 0.00004 0.00006 0.00006 0.00012 1.04361 D192 1.10121 0.00001 -0.00010 -0.00044 -0.00053 1.10068 D193 3.14100 0.00003 0.00024 -0.00037 -0.00013 3.14087 D194 -1.04483 0.00005 -0.00022 -0.00001 -0.00023 -1.04506 D195 -0.74798 -0.00001 -0.00060 -0.00015 -0.00075 -0.74873 D196 -2.87335 0.00001 -0.00059 0.00009 -0.00050 -2.87385 D197 1.33954 0.00003 -0.00094 0.00009 -0.00084 1.33870 D198 -0.15446 -0.00003 0.00260 0.00048 0.00309 -0.15138 D199 3.03746 -0.00004 0.00200 0.00060 0.00260 3.04006 D200 -2.61709 0.00004 0.00205 0.00038 0.00242 -2.61467 D201 -1.67872 -0.00003 -0.00133 0.00002 -0.00132 -1.68004 D202 -1.99913 -0.00002 -0.00108 0.00040 -0.00067 -1.99980 D203 -2.30430 -0.00003 -0.00077 0.00041 -0.00037 -2.30467 D204 0.75345 -0.00003 -0.00027 0.00017 -0.00011 0.75335 D205 0.43304 -0.00002 -0.00002 0.00055 0.00054 0.43358 D206 0.12786 -0.00003 0.00029 0.00056 0.00084 0.12871 D207 -1.07103 0.00000 -0.00041 -0.00074 -0.00115 -1.07218 D208 1.09040 -0.00001 -0.00045 -0.00076 -0.00121 1.08919 D209 -3.12936 0.00000 -0.00041 -0.00073 -0.00114 -3.13050 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.036967 0.001800 NO RMS Displacement 0.004714 0.001200 NO Predicted change in Energy=-3.995920D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:02:16 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.728807 -0.029498 1.663871 2 6 0 -3.337087 -1.462644 -0.159177 3 6 0 -4.489589 -0.786527 -0.922585 4 6 0 -4.681679 0.688073 -0.529526 5 6 0 -4.248301 0.936108 0.897123 6 1 0 -5.405520 -1.310084 -0.624488 7 1 0 -4.065662 1.310459 -1.200426 8 1 0 -4.378259 1.929895 1.318181 9 1 0 -3.319350 -2.534067 -0.348990 10 8 0 -3.500865 -1.319653 1.249270 11 8 0 -2.060685 -0.892933 -0.450422 12 8 0 -4.350819 -0.985384 -2.315315 13 1 0 -3.779919 -0.288155 -2.685970 14 8 0 -6.060243 0.981488 -0.726684 15 1 0 -6.181659 1.943782 -0.726309 16 6 0 -3.202589 0.221606 3.054038 17 8 0 -3.653590 -0.491627 4.074968 18 8 0 -2.332760 1.063499 3.229832 19 6 0 -4.756935 -1.417253 3.919708 20 1 0 -5.549521 -0.976554 3.309979 21 1 0 -4.402133 -2.345808 3.470511 22 1 0 -5.118973 -1.595252 4.931360 23 6 0 -0.381592 -0.254910 -1.935184 24 6 0 0.949456 -1.048789 -0.044444 25 6 0 0.964078 -2.342571 -0.862344 26 6 0 -0.492267 -2.677309 -1.274536 27 6 0 -1.330854 -1.401468 -1.576460 28 1 0 0.228589 -0.545127 -2.801042 29 1 0 1.335497 -3.141788 -0.208444 30 1 0 -0.419097 -3.248652 -2.209260 31 1 0 -2.016032 -1.597674 -2.401765 32 1 0 0.273866 -1.213416 0.805554 33 8 0 0.467500 0.061589 -0.826028 34 8 0 2.148977 -0.652775 0.557679 35 8 0 1.749938 -2.232911 -2.035794 36 1 0 2.665511 -2.474606 -1.785282 37 8 0 -1.172690 -3.406695 -0.265472 38 1 0 -0.844897 -4.319587 -0.275820 39 6 0 -1.191299 0.978029 -2.334043 40 8 0 -0.750983 2.118827 -1.782137 41 8 0 -2.131032 0.920599 -3.101986 42 6 0 -1.388280 3.332896 -2.254812 43 1 0 -0.845527 4.144980 -1.772657 44 1 0 -1.305889 3.399938 -3.340973 45 1 0 -2.444225 3.344898 -1.974118 46 6 0 3.764538 1.134389 0.311746 47 6 0 5.195839 0.087824 1.906101 48 6 0 4.859027 -1.302070 1.349987 49 6 0 4.421381 -1.199237 -0.116120 50 6 0 3.247873 -0.221634 -0.249133 51 1 0 4.635652 1.434013 -0.281035 52 1 0 4.030457 -1.718236 1.928158 53 1 0 5.258032 -0.803439 -0.712007 54 1 0 2.940569 -0.117488 -1.293159 55 1 0 5.302499 0.061113 2.994461 56 8 0 4.140861 1.008060 1.676315 57 8 0 6.403647 0.476709 1.281952 58 1 0 6.792269 1.214537 1.778739 59 8 0 5.940102 -2.210665 1.470538 60 1 0 6.746298 -1.715942 1.236353 61 8 0 4.058724 -2.485068 -0.602675 62 1 0 4.734492 -3.104735 -0.270943 63 6 0 2.677377 2.206316 0.245525 64 8 0 2.563000 2.946357 -0.868689 65 8 0 1.878406 2.379470 1.141988 66 6 0 3.522799 2.912147 -1.942068 67 1 0 4.509852 3.234297 -1.598402 68 1 0 3.581506 1.920374 -2.399103 69 1 0 3.149460 3.624452 -2.677565 70 19 0 -0.600694 1.602487 1.253372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1388987 0.0580815 0.0567118 Leave Link 202 at Thu Oct 23 00:02:16 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.0151944461 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= 70 NActive= 70 NUniq= 70 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 00:02:16 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:02:18 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:02:18 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000805 0.000045 0.000479 Rot= 1.000000 -0.000030 -0.000005 -0.000031 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= -2771.81935501414 Leave Link 401 at Thu Oct 23 00:02:30 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00127567626 DIIS: error= 2.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00127567626 IErMin= 1 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 6.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.84D-03 OVMax= 2.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 E= -2772.00140306303 Delta-E= -0.000127386764 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00140306303 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 6.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.106D+01 Coeff: -0.579D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=3.68D-04 DE=-1.27D-04 OVMax= 6.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 1.07D+00 E= -2772.00140244846 Delta-E= 0.000000614564 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00140306303 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.673D+00 0.380D+00 Coeff: -0.529D-01 0.673D+00 0.380D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=2.89D-04 DE= 6.15D-07 OVMax= 4.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.08D+00 4.28D-01 E= -2772.00140517117 Delta-E= -0.000002722705 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00140517117 IErMin= 4 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.210D+00 0.208D+00 0.600D+00 Coeff: -0.185D-01 0.210D+00 0.208D+00 0.600D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=8.48D-05 DE=-2.72D-06 OVMax= 9.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 1.00D+00 1.09D+00 4.70D-01 7.00D-01 E= -2772.00140528882 Delta-E= -0.000000117654 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00140528882 IErMin= 5 ErrMin= 5.90D-06 ErrMax= 5.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.730D-01 0.968D-01 0.375D+00 0.462D+00 Coeff: -0.692D-02 0.730D-01 0.968D-01 0.375D+00 0.462D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=2.13D-05 DE=-1.18D-07 OVMax= 2.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.09D+00 4.86D-01 7.82D-01 6.17D-01 E= -2772.00140531334 Delta-E= -0.000000024513 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00140531334 IErMin= 6 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03-0.168D-02 0.115D-01 0.796D-01 0.199D+00 0.712D+00 Coeff: -0.221D-03-0.168D-02 0.115D-01 0.796D-01 0.199D+00 0.712D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=5.08D-06 DE=-2.45D-08 OVMax= 7.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.09D+00 4.90D-01 7.96D-01 6.60D-01 CP: 8.07D-01 E= -2772.00140531424 Delta-E= -0.000000000900 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00140531424 IErMin= 7 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-03-0.898D-02-0.380D-02 0.610D-02 0.641D-01 0.398D+00 Coeff-Com: 0.544D+00 Coeff: 0.600D-03-0.898D-02-0.380D-02 0.610D-02 0.641D-01 0.398D+00 Coeff: 0.544D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.05D-06 DE=-9.00D-10 OVMax= 3.69D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.09D+00 4.90D-01 7.99D-01 6.77D-01 CP: 8.62D-01 6.57D-01 E= -2772.00140531442 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00140531442 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.475D-02-0.292D-02-0.263D-02 0.195D-01 0.162D+00 Coeff-Com: 0.296D+00 0.532D+00 Coeff: 0.342D-03-0.475D-02-0.292D-02-0.263D-02 0.195D-01 0.162D+00 Coeff: 0.296D+00 0.532D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=8.39D-07 DE=-1.80D-10 OVMax= 1.72D-06 SCF Done: E(RB3LYP) = -2772.00140531 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0072 KE= 2.752221048407D+03 PE=-1.846626527565D+04 EE= 6.949027627482D+03 Leave Link 502 at Thu Oct 23 00:04:46 2014, MaxMem= 1048576000 cpu: 1085.4 (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 00:04:46 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:04:46 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 00:05:41 2014, MaxMem= 1048576000 cpu: 436.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68622409D+00 1.23609214D+00-9.45748195D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048420 0.000046446 -0.000020690 2 6 -0.000467667 -0.000146223 0.000506175 3 6 0.000072981 0.000078828 -0.000125027 4 6 -0.000340296 0.000009620 -0.000001372 5 6 0.000062351 -0.000021915 0.000006376 6 1 0.000033454 -0.000055258 -0.000005194 7 1 0.000099096 -0.000036116 -0.000027151 8 1 -0.000059914 -0.000019766 -0.000014641 9 1 0.000043700 0.000030614 -0.000023511 10 8 0.000096315 -0.000053104 -0.000279295 11 8 0.000254254 0.000262253 0.000021841 12 8 -0.000060464 0.000061672 0.000053068 13 1 0.000053570 -0.000040463 0.000012843 14 8 0.000223882 -0.000011698 -0.000009490 15 1 -0.000013236 0.000009816 -0.000004833 16 6 0.000141681 -0.000096594 0.000060404 17 8 -0.000152322 0.000045298 -0.000032846 18 8 -0.000102892 0.000010843 0.000039812 19 6 0.000093824 0.000016331 0.000048866 20 1 -0.000021983 0.000003394 -0.000001097 21 1 -0.000012888 0.000012261 -0.000002299 22 1 -0.000024105 -0.000006545 -0.000014421 23 6 0.000053249 0.000229640 -0.000282918 24 6 -0.000097293 0.000121180 -0.000190620 25 6 0.000122200 0.000099947 0.000169233 26 6 -0.000332196 -0.000090357 0.000122919 27 6 0.000094458 -0.000134379 -0.000130196 28 1 -0.000029709 -0.000026967 0.000085502 29 1 -0.000015422 -0.000062540 -0.000076790 30 1 0.000066541 -0.000033777 0.000023546 31 1 -0.000004126 0.000045025 0.000008581 32 1 -0.000003131 0.000008498 -0.000003849 33 8 -0.000003471 -0.000214694 0.000208076 34 8 -0.000066247 -0.000061128 0.000191942 35 8 -0.000015943 -0.000058739 -0.000048396 36 1 0.000011831 0.000027432 0.000058832 37 8 0.000173675 0.000089553 -0.000144026 38 1 -0.000016468 -0.000014241 0.000028439 39 6 -0.000177692 -0.000039941 -0.000124163 40 8 0.000154334 -0.000094768 0.000121430 41 8 0.000119824 -0.000042062 0.000064309 42 6 -0.000193926 0.000185256 -0.000153677 43 1 0.000026995 0.000040292 -0.000076121 44 1 0.000073959 -0.000042433 0.000013951 45 1 0.000090389 -0.000045302 0.000123992 46 6 -0.000116221 -0.000185158 0.000133409 47 6 0.000142284 0.000010959 0.000010892 48 6 0.000003243 -0.000140817 -0.000135711 49 6 0.000046818 -0.000086901 0.000111326 50 6 0.000210837 0.000225103 -0.000119776 51 1 -0.000009862 0.000048991 -0.000000130 52 1 0.000008672 -0.000003995 -0.000021086 53 1 -0.000020809 -0.000006067 -0.000001203 54 1 -0.000015095 -0.000062720 0.000027908 55 1 -0.000006009 -0.000011261 -0.000018401 56 8 -0.000117060 0.000049709 -0.000112048 57 8 -0.000063750 0.000016643 0.000032437 58 1 0.000034755 0.000012824 0.000018261 59 8 -0.000040963 0.000075746 0.000142548 60 1 -0.000000710 0.000002300 -0.000051240 61 8 0.000028468 0.000048404 -0.000025151 62 1 -0.000045861 0.000012323 -0.000005507 63 6 -0.000038450 0.000087956 -0.000100943 64 8 0.000114052 -0.000008646 -0.000105969 65 8 -0.000055896 0.000029142 0.000030868 66 6 -0.000054136 0.000011867 0.000036179 67 1 0.000011771 0.000008782 -0.000002137 68 1 0.000017549 0.000009131 -0.000012216 69 1 0.000012876 -0.000005987 -0.000012624 70 19 0.000050750 -0.000123517 0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506175 RMS 0.000106201 Leave Link 716 at Thu Oct 23 00:05:41 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. Internal Forces: Max 0.000864103 RMS 0.000077710 Search for a local minimum. Step number 31 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77710D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 DE= -6.26D-06 DEPred=-4.00D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 1.1031D+00 2.0271D-01 Trust test= 1.57D+00 RLast= 6.76D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 ITU= 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00186 0.00266 0.00428 0.00487 Eigenvalues --- 0.00556 0.00651 0.00737 0.00864 0.00968 Eigenvalues --- 0.01190 0.01327 0.01356 0.01433 0.01503 Eigenvalues --- 0.01533 0.01544 0.01553 0.01586 0.01629 Eigenvalues --- 0.01689 0.01734 0.01785 0.01951 0.02070 Eigenvalues --- 0.02123 0.02229 0.02304 0.02423 0.02638 Eigenvalues --- 0.02719 0.02902 0.03007 0.03175 0.03418 Eigenvalues --- 0.03587 0.03636 0.03798 0.04004 0.04177 Eigenvalues --- 0.04256 0.04321 0.04508 0.04573 0.04657 Eigenvalues --- 0.04738 0.04907 0.04943 0.05007 0.05130 Eigenvalues --- 0.05171 0.05326 0.05445 0.05475 0.05555 Eigenvalues --- 0.05613 0.05890 0.05951 0.06109 0.06122 Eigenvalues --- 0.06359 0.06529 0.06643 0.06842 0.06945 Eigenvalues --- 0.06978 0.07125 0.07179 0.07256 0.07391 Eigenvalues --- 0.07549 0.07706 0.07870 0.08719 0.08967 Eigenvalues --- 0.09214 0.09279 0.09741 0.09975 0.10087 Eigenvalues --- 0.10301 0.10402 0.10691 0.10814 0.10843 Eigenvalues --- 0.10909 0.11542 0.12258 0.12710 0.13298 Eigenvalues --- 0.13498 0.13984 0.15217 0.15399 0.15689 Eigenvalues --- 0.15927 0.15985 0.15998 0.16001 0.16002 Eigenvalues --- 0.16007 0.16010 0.16020 0.16037 0.16042 Eigenvalues --- 0.16157 0.16314 0.16464 0.16998 0.17287 Eigenvalues --- 0.17612 0.18217 0.18372 0.19129 0.19368 Eigenvalues --- 0.19872 0.20136 0.20485 0.20608 0.20909 Eigenvalues --- 0.21113 0.21737 0.22811 0.23136 0.23602 Eigenvalues --- 0.24346 0.24684 0.24871 0.25273 0.25558 Eigenvalues --- 0.25758 0.25971 0.26439 0.26834 0.27017 Eigenvalues --- 0.27307 0.27506 0.28336 0.28865 0.29696 Eigenvalues --- 0.30953 0.31143 0.31290 0.31415 0.31449 Eigenvalues --- 0.31570 0.31611 0.31653 0.31780 0.31793 Eigenvalues --- 0.31849 0.31974 0.32031 0.32104 0.32325 Eigenvalues --- 0.32716 0.33612 0.33882 0.34006 0.34053 Eigenvalues --- 0.34122 0.34145 0.34153 0.34208 0.34402 Eigenvalues --- 0.34410 0.34553 0.35240 0.36444 0.38371 Eigenvalues --- 0.39940 0.40756 0.41684 0.41835 0.42379 Eigenvalues --- 0.42649 0.43093 0.43645 0.43773 0.43888 Eigenvalues --- 0.43948 0.44318 0.44836 0.45295 0.45451 Eigenvalues --- 0.46250 0.47584 0.50511 0.53706 0.54617 Eigenvalues --- 0.55403 0.56344 0.56964 0.57621 0.57704 Eigenvalues --- 0.57913 0.58134 0.58222 0.61654 0.65792 Eigenvalues --- 0.81425 0.97920 1.00027 6.70943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.31933901D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.79D-06 SmlDif= 1.00D-05 RMS Error= 0.1420006675D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.85698 -0.38357 -0.98149 0.27800 0.23007 Iteration 1 RMS(Cart)= 0.00526074 RMS(Int)= 0.00003195 Iteration 2 RMS(Cart)= 0.00004303 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 ITry= 1 IFail=0 DXMaxC= 4.68D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52840 0.00000 0.00014 0.00001 0.00016 2.52856 R2 2.59681 0.00003 0.00004 -0.00007 -0.00004 2.59678 R3 2.84874 0.00008 -0.00019 0.00009 -0.00010 2.84865 R4 2.90808 -0.00003 -0.00002 -0.00004 -0.00006 2.90802 R5 2.05650 -0.00003 -0.00014 0.00001 -0.00014 2.05636 R6 2.69310 -0.00019 0.00053 -0.00015 0.00038 2.69349 R7 2.69814 0.00045 -0.00028 0.00025 -0.00003 2.69811 R8 2.90664 -0.00005 -0.00029 -0.00002 -0.00032 2.90633 R9 2.07173 0.00000 -0.00006 0.00001 -0.00005 2.07169 R10 2.67147 -0.00008 -0.00018 -0.00004 -0.00022 2.67125 R11 2.85634 0.00002 -0.00014 0.00003 -0.00011 2.85624 R12 2.08466 0.00005 -0.00013 0.00002 -0.00011 2.08455 R13 2.68939 -0.00020 0.00031 -0.00014 0.00017 2.68957 R14 2.05433 -0.00002 0.00000 -0.00001 -0.00001 2.05431 R15 2.71175 0.00029 0.00028 0.00017 0.00045 2.71220 R16 1.84134 0.00000 0.00002 0.00003 0.00005 1.84139 R17 1.83289 0.00001 0.00004 0.00000 0.00004 1.83293 R18 2.50301 0.00002 0.00004 -0.00001 0.00003 2.50304 R19 2.31157 -0.00006 -0.00003 -0.00001 -0.00003 2.31153 R20 2.73734 -0.00005 0.00015 -0.00004 0.00012 2.73746 R21 2.06506 0.00001 0.00004 0.00000 0.00005 2.06511 R22 2.06134 -0.00001 -0.00008 0.00001 -0.00007 2.06127 R23 2.05815 0.00000 -0.00003 0.00000 -0.00003 2.05812 R24 2.89343 0.00011 0.00002 -0.00014 -0.00012 2.89331 R25 2.07548 -0.00008 0.00010 -0.00003 0.00007 2.07555 R26 2.70657 0.00005 -0.00037 0.00022 -0.00015 2.70642 R27 2.88754 -0.00008 0.00006 -0.00004 0.00002 2.88757 R28 2.89261 -0.00008 -0.00005 -0.00010 -0.00015 2.89246 R29 2.07528 0.00000 0.00003 -0.00002 0.00001 2.07529 R30 2.72284 -0.00017 0.00016 -0.00010 0.00006 2.72290 R31 2.64442 0.00004 -0.00037 0.00009 -0.00029 2.64413 R32 2.92931 0.00006 0.00017 0.00017 0.00033 2.92965 R33 2.07378 -0.00001 -0.00001 -0.00003 -0.00004 2.07374 R34 2.67687 -0.00001 -0.00013 -0.00003 -0.00016 2.67671 R35 2.94103 0.00003 -0.00081 0.00010 -0.00071 2.94032 R36 2.07483 0.00000 0.00006 0.00000 0.00006 2.07489 R37 2.68127 -0.00020 -0.00025 -0.00007 -0.00032 2.68095 R38 2.06066 -0.00001 -0.00012 -0.00001 -0.00012 2.06054 R39 2.70198 0.00023 -0.00016 0.00017 0.00001 2.70199 R40 1.85101 0.00002 0.00001 0.00000 0.00001 1.85102 R41 1.83306 0.00001 -0.00002 0.00001 -0.00002 1.83304 R42 2.53526 0.00004 -0.00026 -0.00017 -0.00044 2.53483 R43 2.29594 -0.00013 0.00001 0.00003 0.00004 2.29598 R44 6.97109 -0.00001 0.00015 0.00059 0.00074 6.97183 R45 2.74078 0.00011 0.00006 -0.00003 0.00004 2.74081 R46 5.82560 -0.00007 0.01302 0.00822 0.02131 5.84691 R47 2.05844 0.00001 -0.00005 0.00001 -0.00005 2.05840 R48 2.06234 -0.00002 0.00000 -0.00001 -0.00001 2.06233 R49 2.06487 -0.00005 0.00001 0.00001 0.00002 2.06489 R50 7.54045 0.00005 0.01154 0.00641 0.01790 7.55835 R51 2.93992 -0.00010 -0.00006 -0.00012 -0.00018 2.93975 R52 2.07010 0.00001 0.00006 -0.00004 0.00002 2.07012 R53 2.68556 -0.00011 -0.00007 -0.00001 -0.00008 2.68548 R54 2.88784 0.00000 -0.00015 0.00013 -0.00002 2.88782 R55 2.89967 0.00005 -0.00021 0.00014 -0.00007 2.89960 R56 2.06717 -0.00002 -0.00006 -0.00001 -0.00007 2.06710 R57 2.68089 0.00011 -0.00016 0.00008 -0.00008 2.68081 R58 2.67220 -0.00003 0.00013 -0.00001 0.00012 2.67233 R59 2.89787 -0.00007 -0.00018 -0.00003 -0.00021 2.89766 R60 2.06491 -0.00002 -0.00006 0.00000 -0.00006 2.06485 R61 2.67835 -0.00007 0.00002 -0.00004 -0.00002 2.67833 R62 2.89722 0.00002 0.00003 0.00005 0.00008 2.89730 R63 2.08018 -0.00001 -0.00002 -0.00002 -0.00004 2.08014 R64 2.68688 -0.00003 -0.00011 0.00003 -0.00008 2.68680 R65 2.06601 -0.00003 -0.00016 0.00002 -0.00014 2.06587 R66 1.83431 0.00003 0.00000 0.00002 0.00002 1.83433 R67 1.84144 0.00001 0.00000 0.00000 0.00000 1.84143 R68 1.84255 -0.00004 0.00000 -0.00002 -0.00002 1.84253 R69 2.53689 0.00008 -0.00005 0.00002 -0.00003 2.53687 R70 2.29271 0.00005 0.00001 0.00001 0.00002 2.29273 R71 6.58051 -0.00002 0.00255 0.00082 0.00337 6.58388 R72 2.72181 -0.00002 -0.00004 -0.00002 -0.00006 2.72176 R73 4.91403 -0.00002 0.00189 0.00003 0.00192 4.91595 R74 2.06678 0.00001 0.00002 0.00000 0.00002 2.06680 R75 2.06659 0.00000 -0.00004 0.00000 -0.00004 2.06655 R76 2.05947 0.00000 -0.00001 0.00000 -0.00001 2.05946 A1 2.17617 -0.00006 -0.00018 0.00008 -0.00010 2.17607 A2 2.14574 0.00002 -0.00084 -0.00002 -0.00086 2.14488 A3 1.95704 0.00005 0.00107 -0.00007 0.00100 1.95804 A4 1.93718 0.00008 0.00022 -0.00003 0.00020 1.93737 A5 1.93919 -0.00001 -0.00003 0.00014 0.00010 1.93930 A6 1.97470 -0.00031 0.00037 -0.00016 0.00021 1.97491 A7 1.84734 -0.00005 -0.00040 0.00013 -0.00026 1.84708 A8 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-0.00028 1.00218 D142 -1.06082 -0.00001 0.00029 -0.00041 -0.00012 -1.06094 D143 3.12220 0.00000 0.00035 -0.00044 -0.00009 3.12211 D144 -1.07175 -0.00004 -0.00019 -0.00032 -0.00051 -1.07226 D145 -3.13503 -0.00004 -0.00003 -0.00032 -0.00035 -3.13538 D146 1.04800 -0.00004 0.00004 -0.00036 -0.00032 1.04768 D147 1.07375 0.00001 -0.00058 0.00025 -0.00033 1.07342 D148 -1.00222 -0.00001 -0.00027 0.00025 -0.00002 -1.00224 D149 -3.09285 0.00006 -0.00008 0.00031 0.00023 -3.09262 D150 -1.54538 -0.00005 -0.00081 -0.00051 -0.00131 -1.54669 D151 1.54435 -0.00003 -0.00009 -0.00044 -0.00053 1.54382 D152 0.79484 -0.00001 0.00058 0.00015 0.00073 0.79557 D153 0.54427 -0.00002 -0.00099 -0.00029 -0.00128 0.54298 D154 -2.64919 0.00000 -0.00027 -0.00022 -0.00050 -2.64969 D155 2.88449 0.00001 0.00039 0.00037 0.00076 2.88524 D156 2.62318 -0.00005 -0.00106 -0.00036 -0.00142 2.62176 D157 -0.57028 -0.00003 -0.00034 -0.00030 -0.00064 -0.57092 D158 -1.31979 -0.00001 0.00032 0.00029 0.00062 -1.31917 D159 2.93144 -0.00003 0.00018 -0.00041 -0.00024 2.93120 D160 0.85992 0.00000 0.00004 -0.00033 -0.00028 0.85964 D161 -1.20014 0.00003 -0.00011 -0.00026 -0.00038 -1.20051 D162 0.90635 0.00000 0.00004 -0.00031 -0.00027 0.90608 D163 -1.16517 0.00002 -0.00009 -0.00022 -0.00032 -1.16548 D164 3.05796 0.00005 -0.00025 -0.00016 -0.00041 3.05755 D165 -1.23944 -0.00002 0.00002 -0.00057 -0.00056 -1.24000 D166 2.97222 0.00000 -0.00012 -0.00048 -0.00060 2.97162 D167 0.91217 0.00003 -0.00027 -0.00042 -0.00070 0.91147 D168 -0.97617 -0.00003 0.00025 0.00010 0.00035 -0.97582 D169 -3.07112 0.00001 0.00014 0.00022 0.00036 -3.07076 D170 1.10222 0.00002 0.00011 0.00041 0.00052 1.10274 D171 -2.85592 0.00001 0.00008 0.00008 0.00016 -2.85576 D172 -0.74549 0.00001 -0.00009 -0.00003 -0.00012 -0.74562 D173 1.29493 0.00001 -0.00008 -0.00015 -0.00023 1.29470 D174 -0.96929 0.00003 -0.00007 0.00017 0.00010 -0.96919 D175 1.09069 0.00002 0.00011 0.00006 0.00018 1.09087 D176 -3.09923 0.00004 0.00038 -0.00002 0.00035 -3.09888 D177 1.10522 0.00001 -0.00011 0.00014 0.00003 1.10525 D178 -3.11799 0.00000 0.00008 0.00003 0.00011 -3.11788 D179 -1.02472 0.00002 0.00034 -0.00006 0.00028 -1.02444 D180 3.13728 0.00003 0.00010 0.00014 0.00024 3.13752 D181 -1.08593 0.00002 0.00029 0.00003 0.00032 -1.08561 D182 1.00734 0.00005 0.00055 -0.00006 0.00049 1.00783 D183 -0.72410 -0.00005 0.00193 -0.00080 0.00113 -0.72296 D184 1.43132 -0.00004 0.00168 -0.00072 0.00095 1.43228 D185 -2.80291 -0.00002 0.00191 -0.00076 0.00115 -2.80176 D186 -1.02141 0.00002 -0.00029 0.00041 0.00012 -1.02129 D187 1.01878 0.00001 0.00009 0.00023 0.00032 1.01910 D188 3.11604 0.00003 0.00022 0.00031 0.00053 3.11656 D189 -3.09383 0.00001 -0.00016 0.00047 0.00031 -3.09353 D190 -1.05364 0.00000 0.00021 0.00029 0.00051 -1.05314 D191 1.04361 0.00002 0.00034 0.00037 0.00071 1.04433 D192 1.10068 0.00005 -0.00039 0.00059 0.00020 1.10088 D193 3.14087 0.00004 -0.00002 0.00042 0.00040 3.14127 D194 -1.04506 0.00006 0.00011 0.00050 0.00061 -1.04446 D195 -0.74873 -0.00001 -0.00029 -0.00017 -0.00045 -0.74918 D196 -2.87385 0.00000 -0.00003 -0.00028 -0.00031 -2.87416 D197 1.33870 0.00004 -0.00030 -0.00018 -0.00048 1.33823 D198 -0.15138 -0.00004 0.00256 0.00040 0.00297 -0.14841 D199 3.04006 -0.00005 0.00187 0.00034 0.00221 3.04227 D200 -2.61467 0.00001 0.00229 0.00017 0.00245 -2.61222 D201 -1.68004 -0.00003 -0.00166 -0.00034 -0.00200 -1.68203 D202 -1.99980 -0.00003 -0.00118 0.00001 -0.00115 -2.00095 D203 -2.30467 -0.00004 -0.00093 0.00003 -0.00091 -2.30559 D204 0.75335 -0.00003 -0.00064 0.00008 -0.00057 0.75277 D205 0.43358 -0.00002 -0.00016 0.00042 0.00028 0.43386 D206 0.12871 -0.00004 0.00008 0.00044 0.00051 0.12922 D207 -1.07218 -0.00001 -0.00096 -0.00081 -0.00177 -1.07395 D208 1.08919 -0.00001 -0.00106 -0.00073 -0.00178 1.08741 D209 -3.13050 0.00000 -0.00093 -0.00078 -0.00171 -3.13221 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.046835 0.001800 NO RMS Displacement 0.005278 0.001200 NO Predicted change in Energy=-4.127720D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:05:41 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.727648 -0.032097 1.667045 2 6 0 -3.336089 -1.462692 -0.158404 3 6 0 -4.489229 -0.785906 -0.920191 4 6 0 -4.680562 0.688193 -0.525542 5 6 0 -4.247027 0.934484 0.901302 6 1 0 -5.404741 -1.309845 -0.621571 7 1 0 -4.064503 1.310731 -1.196166 8 1 0 -4.377565 1.927545 1.323875 9 1 0 -3.318193 -2.533854 -0.349254 10 8 0 -3.498812 -1.321463 1.250548 11 8 0 -2.059863 -0.892701 -0.449802 12 8 0 -4.351754 -0.982886 -2.313197 13 1 0 -3.779790 -0.286107 -2.683129 14 8 0 -6.059151 0.982392 -0.722017 15 1 0 -6.180371 1.944728 -0.718391 16 6 0 -3.203678 0.218242 3.058144 17 8 0 -3.655536 -0.495877 4.078094 18 8 0 -2.334433 1.060340 3.235707 19 6 0 -4.759012 -1.421168 3.921201 20 1 0 -5.553794 -0.977022 3.316811 21 1 0 -4.405715 -2.347098 3.465542 22 1 0 -5.117494 -1.604872 4.933083 23 6 0 -0.381548 -0.255195 -1.936447 24 6 0 0.948569 -1.049476 -0.045167 25 6 0 0.963106 -2.343232 -0.862965 26 6 0 -0.493192 -2.677063 -1.276718 27 6 0 -1.331342 -1.401026 -1.577083 28 1 0 0.228471 -0.546497 -2.802102 29 1 0 1.333507 -3.142502 -0.208590 30 1 0 -0.418913 -3.246482 -2.212567 31 1 0 -2.017828 -1.596645 -2.401352 32 1 0 0.272117 -1.213790 0.804216 33 8 0 0.467728 0.060947 -0.827433 34 8 0 2.147838 -0.653951 0.557425 35 8 0 1.750098 -2.233844 -2.035578 36 1 0 2.665706 -2.474154 -1.783855 37 8 0 -1.174827 -3.408013 -0.269847 38 1 0 -0.847938 -4.321201 -0.281648 39 6 0 -1.189292 0.978961 -2.335566 40 8 0 -0.739098 2.119903 -1.792561 41 8 0 -2.134717 0.922392 -3.096588 42 6 0 -1.374355 3.335020 -2.265349 43 1 0 -0.820743 4.146640 -1.794958 44 1 0 -1.304815 3.394962 -3.352817 45 1 0 -2.426642 3.355194 -1.971653 46 6 0 3.761597 1.134986 0.311330 47 6 0 5.192722 0.089906 1.906821 48 6 0 4.857654 -1.300435 1.350875 49 6 0 4.420813 -1.198277 -0.115404 50 6 0 3.246485 -0.221692 -0.249135 51 1 0 4.632827 1.434909 -0.281150 52 1 0 4.029221 -1.717239 1.928721 53 1 0 5.257605 -0.801918 -0.710681 54 1 0 2.939436 -0.118483 -1.293250 55 1 0 5.298507 0.063510 2.995234 56 8 0 4.137357 1.009395 1.676077 57 8 0 6.400951 0.479426 1.283736 58 1 0 6.788537 1.217659 1.780748 59 8 0 5.939663 -2.207809 1.472145 60 1 0 6.745561 -1.712002 1.239238 61 8 0 4.059196 -2.484279 -0.602164 62 1 0 4.735231 -3.103658 -0.270468 63 6 0 2.674091 2.206488 0.244168 64 8 0 2.560657 2.947334 -0.869590 65 8 0 1.874337 2.379186 1.140033 66 6 0 3.520091 2.911632 -1.943204 67 1 0 4.507517 3.233347 -1.600162 68 1 0 3.577996 1.919491 -2.399495 69 1 0 3.147108 3.623670 -2.679136 70 19 0 -0.604324 1.597816 1.254144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387976 0.0581132 0.0567133 Leave Link 202 at Thu Oct 23 00:05:41 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.0658780180 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= 70 NActive= 70 NUniq= 70 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 00:05:42 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:05:43 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:05:43 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000749 -0.000525 0.000466 Rot= 1.000000 -0.000072 -0.000015 -0.000060 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= -2771.81928547737 Leave Link 401 at Thu Oct 23 00:05:55 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00124288330 DIIS: error= 3.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00124288330 IErMin= 1 ErrMin= 3.87D-04 ErrMax= 3.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-05 BMatP= 8.56D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=2.21D-03 OVMax= 2.80D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2772.00140947113 Delta-E= -0.000166587837 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00140947113 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 8.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.106D+01 Coeff: -0.566D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=4.72D-04 DE=-1.67D-04 OVMax= 7.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.89D-06 CP: 1.00D+00 1.07D+00 E= -2772.00140827177 Delta-E= 0.000001199367 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00140947113 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-01 0.682D+00 0.372D+00 Coeff: -0.538D-01 0.682D+00 0.372D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=3.63D-04 DE= 1.20D-06 OVMax= 6.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.08D+00 4.25D-01 E= -2772.00141230754 Delta-E= -0.000004035774 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00141230754 IErMin= 4 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.213D+00 0.196D+00 0.609D+00 Coeff: -0.187D-01 0.213D+00 0.196D+00 0.609D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=9.70D-05 DE=-4.04D-06 OVMax= 9.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.20D-07 CP: 1.00D+00 1.09D+00 4.61D-01 7.00D-01 E= -2772.00141244813 Delta-E= -0.000000140588 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00141244813 IErMin= 5 ErrMin= 7.01D-06 ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.721D-01 0.897D-01 0.382D+00 0.463D+00 Coeff: -0.682D-02 0.721D-01 0.897D-01 0.382D+00 0.463D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=2.65D-05 DE=-1.41D-07 OVMax= 2.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.09D+00 4.77D-01 7.92D-01 6.27D-01 E= -2772.00141248177 Delta-E= -0.000000033640 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00141248177 IErMin= 6 ErrMin= 5.86D-07 ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03-0.163D-02 0.107D-01 0.833D-01 0.194D+00 0.714D+00 Coeff: -0.223D-03-0.163D-02 0.107D-01 0.833D-01 0.194D+00 0.714D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=5.75D-06 DE=-3.36D-08 OVMax= 8.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.09D+00 4.82D-01 8.06D-01 6.62D-01 CP: 8.02D-01 E= -2772.00141248276 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00141248276 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-03-0.918D-02-0.416D-02 0.398D-02 0.552D-01 0.383D+00 Coeff-Com: 0.571D+00 Coeff: 0.626D-03-0.918D-02-0.416D-02 0.398D-02 0.552D-01 0.383D+00 Coeff: 0.571D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.61D-06 DE=-9.90D-10 OVMax= 3.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.09D+00 4.81D-01 8.08D-01 6.82D-01 CP: 8.69D-01 6.96D-01 E= -2772.00141248313 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00141248313 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.437D-02-0.267D-02-0.313D-02 0.148D-01 0.144D+00 Coeff-Com: 0.281D+00 0.569D+00 Coeff: 0.318D-03-0.437D-02-0.267D-02-0.313D-02 0.148D-01 0.144D+00 Coeff: 0.281D+00 0.569D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.81D-09 MaxDP=8.86D-07 DE=-3.75D-10 OVMax= 1.82D-06 SCF Done: E(RB3LYP) = -2772.00141248 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0072 KE= 2.752222769638D+03 PE=-1.846636125471D+04 EE= 6.949071194571D+03 Leave Link 502 at Thu Oct 23 00:08:12 2014, MaxMem= 1048576000 cpu: 1088.4 (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 00:08:12 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:08:12 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 00:09:07 2014, MaxMem= 1048576000 cpu: 437.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68663713D+00 1.23241076D+00-9.83031879D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144747 0.000108313 -0.000117765 2 6 -0.000481912 -0.000135956 0.000624496 3 6 0.000121666 0.000097341 -0.000097303 4 6 -0.000414990 0.000058165 -0.000011212 5 6 0.000064605 -0.000053938 0.000028173 6 1 0.000004365 -0.000053755 -0.000037655 7 1 0.000103856 0.000009920 -0.000017357 8 1 -0.000067468 -0.000008021 -0.000016289 9 1 0.000018753 0.000002847 -0.000039332 10 8 0.000086749 -0.000021579 -0.000242165 11 8 0.000321964 0.000258313 -0.000069498 12 8 -0.000070695 -0.000025429 0.000032557 13 1 0.000056344 -0.000029719 0.000027684 14 8 0.000268474 -0.000003884 0.000017551 15 1 -0.000011273 -0.000002267 -0.000020920 16 6 0.000262118 -0.000217587 0.000088713 17 8 -0.000197044 0.000019682 -0.000034125 18 8 -0.000059585 0.000065476 -0.000017914 19 6 0.000096472 0.000070063 0.000041355 20 1 -0.000017418 -0.000003201 -0.000009042 21 1 0.000004666 -0.000004758 -0.000008831 22 1 -0.000030413 -0.000012678 -0.000015203 23 6 -0.000035291 0.000141897 -0.000293715 24 6 -0.000183380 0.000122597 -0.000272959 25 6 0.000085516 0.000108864 0.000215486 26 6 -0.000203494 -0.000129696 0.000083000 27 6 0.000057192 0.000027704 -0.000115351 28 1 -0.000018261 -0.000014397 0.000073550 29 1 -0.000024451 -0.000108376 -0.000082344 30 1 0.000029093 -0.000056392 0.000038161 31 1 -0.000010270 0.000040568 -0.000036984 32 1 0.000024526 0.000022519 0.000022975 33 8 0.000031012 -0.000168387 0.000312351 34 8 -0.000047384 -0.000024955 0.000231841 35 8 -0.000014474 -0.000068708 -0.000088963 36 1 0.000028260 -0.000009386 0.000044341 37 8 0.000185059 0.000000119 -0.000083185 38 1 0.000004548 -0.000014932 0.000024155 39 6 -0.000085668 -0.000065885 -0.000105653 40 8 0.000096253 -0.000038642 0.000091010 41 8 0.000069600 -0.000038857 0.000019649 42 6 -0.000153085 0.000194755 -0.000141505 43 1 0.000025500 0.000020032 -0.000021954 44 1 0.000056099 -0.000077463 0.000013900 45 1 0.000068724 -0.000012123 0.000095603 46 6 -0.000057486 -0.000194677 0.000067359 47 6 0.000211219 0.000017842 0.000042729 48 6 0.000013184 -0.000152606 -0.000139097 49 6 0.000015484 -0.000045760 0.000114269 50 6 0.000245082 0.000188042 -0.000122450 51 1 -0.000005653 0.000046607 0.000003624 52 1 -0.000006959 -0.000025920 -0.000014896 53 1 -0.000028037 -0.000000014 -0.000028937 54 1 -0.000026626 -0.000037288 -0.000006072 55 1 -0.000005216 -0.000009738 0.000009797 56 8 -0.000115721 0.000055031 -0.000082520 57 8 -0.000098569 0.000045414 0.000033992 58 1 0.000034279 0.000008192 0.000009244 59 8 -0.000046543 0.000065508 0.000171734 60 1 -0.000006672 0.000003589 -0.000063831 61 8 0.000021837 0.000035040 -0.000027792 62 1 -0.000044879 0.000017622 -0.000003157 63 6 -0.000117173 0.000128926 -0.000057281 64 8 0.000151905 -0.000058135 -0.000120608 65 8 -0.000101809 0.000004032 0.000053090 66 6 -0.000034145 0.000042037 0.000027591 67 1 0.000005518 0.000008465 0.000005648 68 1 0.000010091 0.000002541 -0.000019903 69 1 0.000006871 -0.000008809 -0.000016898 70 19 0.000079907 -0.000104142 0.000035041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624496 RMS 0.000113713 Leave Link 716 at Thu Oct 23 00:09:07 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 0.000462897 RMS 0.000059572 Search for a local minimum. Step number 32 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59572D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -7.17D-06 DEPred=-4.13D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 1.1031D+00 2.5906D-01 Trust test= 1.74D+00 RLast= 8.64D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 0 0 ITU= 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00175 0.00273 0.00424 0.00487 Eigenvalues --- 0.00554 0.00642 0.00724 0.00871 0.00940 Eigenvalues --- 0.01213 0.01286 0.01361 0.01440 0.01495 Eigenvalues --- 0.01533 0.01542 0.01554 0.01585 0.01629 Eigenvalues --- 0.01689 0.01711 0.01787 0.01946 0.02066 Eigenvalues --- 0.02118 0.02226 0.02313 0.02434 0.02645 Eigenvalues --- 0.02713 0.02918 0.03016 0.03180 0.03403 Eigenvalues --- 0.03596 0.03636 0.03799 0.03991 0.04169 Eigenvalues --- 0.04281 0.04307 0.04505 0.04571 0.04655 Eigenvalues --- 0.04735 0.04902 0.04941 0.05008 0.05118 Eigenvalues --- 0.05174 0.05319 0.05418 0.05454 0.05550 Eigenvalues --- 0.05645 0.05914 0.05935 0.06057 0.06122 Eigenvalues --- 0.06356 0.06531 0.06644 0.06755 0.06939 Eigenvalues --- 0.06977 0.07123 0.07157 0.07268 0.07405 Eigenvalues --- 0.07615 0.07683 0.07881 0.08749 0.08956 Eigenvalues --- 0.09146 0.09282 0.09747 0.10027 0.10095 Eigenvalues --- 0.10293 0.10382 0.10523 0.10813 0.10854 Eigenvalues --- 0.10913 0.11358 0.11873 0.12824 0.13388 Eigenvalues --- 0.13582 0.13936 0.15164 0.15368 0.15690 Eigenvalues --- 0.15916 0.15988 0.15996 0.16000 0.16002 Eigenvalues --- 0.16008 0.16013 0.16021 0.16033 0.16057 Eigenvalues --- 0.16180 0.16319 0.16543 0.16869 0.17292 Eigenvalues --- 0.17634 0.18191 0.18441 0.19133 0.19419 Eigenvalues --- 0.19814 0.20123 0.20479 0.20707 0.20905 Eigenvalues --- 0.21127 0.21751 0.22818 0.23134 0.23631 Eigenvalues --- 0.24389 0.24637 0.24875 0.25314 0.25588 Eigenvalues --- 0.25864 0.25989 0.26375 0.26812 0.26992 Eigenvalues --- 0.27102 0.27458 0.28387 0.28737 0.29762 Eigenvalues --- 0.31122 0.31251 0.31342 0.31427 0.31488 Eigenvalues --- 0.31600 0.31609 0.31766 0.31781 0.31799 Eigenvalues --- 0.31904 0.31978 0.32084 0.32111 0.32395 Eigenvalues --- 0.32778 0.33649 0.33884 0.34007 0.34054 Eigenvalues --- 0.34116 0.34145 0.34151 0.34206 0.34402 Eigenvalues --- 0.34410 0.34675 0.35045 0.36618 0.38329 Eigenvalues --- 0.39877 0.40772 0.41624 0.41821 0.42387 Eigenvalues --- 0.42607 0.43097 0.43670 0.43760 0.43889 Eigenvalues --- 0.43917 0.44444 0.44828 0.45293 0.45446 Eigenvalues --- 0.46269 0.47630 0.50475 0.53893 0.54673 Eigenvalues --- 0.55421 0.56504 0.57122 0.57624 0.57691 Eigenvalues --- 0.57981 0.58129 0.58237 0.60973 0.69564 Eigenvalues --- 0.81504 0.98244 0.99660 6.65728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.16929383D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.32D-06 SmlDif= 1.00D-05 RMS Error= 0.1523288518D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.12425 -0.82992 -1.02113 0.62404 0.10276 Iteration 1 RMS(Cart)= 0.00674151 RMS(Int)= 0.00005507 Iteration 2 RMS(Cart)= 0.00007363 RMS(Int)= 0.00002521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002521 ITry= 1 IFail=0 DXMaxC= 6.42D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52856 -0.00002 0.00013 0.00001 0.00014 2.52870 R2 2.59678 -0.00003 -0.00004 -0.00003 -0.00007 2.59670 R3 2.84865 0.00007 -0.00013 0.00012 0.00000 2.84864 R4 2.90802 -0.00001 -0.00003 0.00006 0.00003 2.90805 R5 2.05636 0.00000 -0.00018 0.00006 -0.00012 2.05624 R6 2.69349 -0.00028 0.00004 -0.00018 -0.00014 2.69334 R7 2.69811 0.00046 0.00036 0.00028 0.00064 2.69875 R8 2.90633 0.00003 -0.00047 0.00020 -0.00027 2.90605 R9 2.07169 0.00001 -0.00004 0.00003 -0.00001 2.07168 R10 2.67125 -0.00006 -0.00030 -0.00003 -0.00033 2.67092 R11 2.85624 0.00001 -0.00010 0.00005 -0.00005 2.85619 R12 2.08455 0.00007 -0.00006 0.00004 -0.00002 2.08453 R13 2.68957 -0.00025 -0.00007 -0.00013 -0.00020 2.68937 R14 2.05431 0.00000 -0.00003 0.00004 0.00001 2.05432 R15 2.71220 0.00021 0.00059 0.00006 0.00065 2.71285 R16 1.84139 0.00000 0.00005 0.00003 0.00008 1.84146 R17 1.83293 0.00000 0.00004 -0.00001 0.00003 1.83296 R18 2.50304 0.00001 -0.00002 0.00006 0.00004 2.50308 R19 2.31153 0.00000 -0.00006 0.00000 -0.00006 2.31147 R20 2.73746 -0.00007 0.00001 -0.00002 -0.00002 2.73744 R21 2.06511 0.00001 0.00006 0.00001 0.00007 2.06518 R22 2.06127 0.00001 -0.00005 0.00002 -0.00003 2.06123 R23 2.05812 0.00000 -0.00003 0.00000 -0.00003 2.05809 R24 2.89331 0.00002 0.00001 -0.00007 -0.00006 2.89324 R25 2.07555 -0.00007 -0.00004 0.00006 0.00001 2.07556 R26 2.70642 0.00011 -0.00009 0.00014 0.00004 2.70646 R27 2.88757 -0.00006 -0.00003 0.00003 -0.00001 2.88756 R28 2.89246 0.00003 -0.00025 0.00012 -0.00013 2.89233 R29 2.07529 0.00000 0.00002 0.00004 0.00006 2.07535 R30 2.72290 -0.00018 -0.00015 -0.00014 -0.00029 2.72262 R31 2.64413 0.00010 -0.00018 0.00001 -0.00018 2.64396 R32 2.92965 0.00004 0.00050 -0.00009 0.00041 2.93006 R33 2.07374 0.00002 -0.00004 0.00007 0.00003 2.07377 R34 2.67671 0.00005 -0.00012 0.00010 -0.00003 2.67668 R35 2.94032 0.00019 -0.00075 0.00044 -0.00031 2.94001 R36 2.07489 0.00000 0.00007 0.00000 0.00007 2.07496 R37 2.68095 -0.00013 -0.00055 0.00008 -0.00047 2.68048 R38 2.06054 0.00003 -0.00015 0.00006 -0.00009 2.06045 R39 2.70199 0.00023 0.00019 0.00007 0.00026 2.70224 R40 1.85102 0.00004 0.00003 0.00004 0.00007 1.85109 R41 1.83304 0.00001 -0.00002 0.00000 -0.00002 1.83302 R42 2.53483 0.00008 -0.00033 -0.00014 -0.00048 2.53435 R43 2.29598 -0.00006 -0.00003 0.00007 0.00005 2.29603 R44 6.97183 0.00000 0.00081 0.00032 0.00113 6.97297 R45 2.74081 0.00010 0.00021 -0.00002 0.00020 2.74101 R46 5.84691 -0.00004 0.02027 0.00730 0.02765 5.87456 R47 2.05840 0.00002 -0.00003 0.00001 -0.00002 2.05837 R48 2.06233 -0.00002 -0.00003 -0.00003 -0.00006 2.06227 R49 2.06489 -0.00004 -0.00005 0.00005 0.00000 2.06489 R50 7.55835 0.00003 0.01678 0.00686 0.02357 7.58192 R51 2.93975 -0.00008 -0.00030 -0.00005 -0.00036 2.93939 R52 2.07012 0.00001 0.00004 0.00003 0.00007 2.07019 R53 2.68548 -0.00006 -0.00020 0.00007 -0.00014 2.68534 R54 2.88782 0.00004 0.00000 0.00011 0.00011 2.88793 R55 2.89960 0.00010 0.00004 0.00013 0.00018 2.89978 R56 2.06710 0.00001 -0.00011 0.00006 -0.00005 2.06704 R57 2.68081 0.00011 0.00002 0.00003 0.00005 2.68086 R58 2.67233 -0.00005 0.00006 -0.00008 -0.00002 2.67231 R59 2.89766 -0.00002 -0.00038 0.00016 -0.00021 2.89745 R60 2.06485 0.00000 -0.00008 0.00003 -0.00005 2.06480 R61 2.67833 -0.00007 -0.00012 -0.00002 -0.00014 2.67819 R62 2.89730 -0.00001 0.00011 -0.00011 0.00000 2.89730 R63 2.08014 0.00000 -0.00004 0.00004 -0.00001 2.08013 R64 2.68680 -0.00003 -0.00010 0.00000 -0.00010 2.68670 R65 2.06587 0.00001 -0.00018 0.00007 -0.00012 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-1.38138 D124 -2.82689 0.00000 -0.00150 0.00002 -0.00145 -2.82834 D125 -2.73897 0.00002 -0.00068 0.00030 -0.00035 -2.73933 D126 -3.04768 0.00001 0.00504 0.00262 0.00764 -3.04003 D127 -0.96211 -0.00001 0.00482 0.00301 0.00773 -0.95438 D128 1.14288 0.00004 0.00535 0.00293 0.00827 1.15114 D129 -2.62867 0.00000 0.00979 0.00389 0.01363 -2.61504 D130 -1.02591 0.00002 0.01458 0.00590 0.02041 -1.00550 D131 -0.80196 0.00004 0.01473 0.00592 0.02058 -0.78138 D132 -0.55147 -0.00001 0.03348 0.01342 0.04694 -0.50453 D133 1.05129 0.00001 0.03827 0.01543 0.05372 1.10501 D134 1.27524 0.00003 0.03841 0.01545 0.05390 1.32914 D135 1.70358 0.00000 0.00842 0.00373 0.01221 1.71579 D136 -2.97685 0.00001 0.01321 0.00573 0.01898 -2.95786 D137 -2.75290 0.00003 0.01336 0.00575 0.01916 -2.73374 D138 3.09435 0.00000 -0.00084 -0.00011 -0.00095 3.09340 D139 1.03123 0.00000 -0.00053 0.00007 -0.00045 1.03077 D140 -1.06890 0.00000 -0.00062 -0.00015 -0.00078 -1.06968 D141 1.00218 -0.00001 -0.00052 -0.00015 -0.00067 1.00151 D142 -1.06094 -0.00001 -0.00021 0.00004 -0.00017 -1.06111 D143 3.12211 -0.00001 -0.00031 -0.00019 -0.00050 3.12162 D144 -1.07226 -0.00003 -0.00106 -0.00021 -0.00127 -1.07353 D145 -3.13538 -0.00003 -0.00074 -0.00002 -0.00077 -3.13615 D146 1.04768 -0.00003 -0.00084 -0.00025 -0.00109 1.04658 D147 1.07342 0.00002 -0.00030 0.00038 0.00008 1.07350 D148 -1.00224 -0.00001 0.00004 0.00030 0.00034 -1.00191 D149 -3.09262 0.00006 0.00061 0.00040 0.00100 -3.09162 D150 -1.54669 -0.00005 -0.00081 -0.00104 -0.00184 -1.54853 D151 1.54382 -0.00003 -0.00012 -0.00048 -0.00060 1.54323 D152 0.79557 0.00000 0.00108 0.00006 0.00115 0.79672 D153 0.54298 -0.00002 -0.00077 -0.00103 -0.00180 0.54118 D154 -2.64969 0.00000 -0.00008 -0.00047 -0.00056 -2.65025 D155 2.88524 0.00003 0.00112 0.00007 0.00119 2.88643 D156 2.62176 -0.00005 -0.00108 -0.00106 -0.00213 2.61962 D157 -0.57092 -0.00003 -0.00039 -0.00050 -0.00089 -0.57181 D158 -1.31917 0.00000 0.00081 0.00004 0.00086 -1.31831 D159 2.93120 -0.00003 -0.00010 0.00001 -0.00009 2.93111 D160 0.85964 -0.00001 -0.00005 0.00001 -0.00004 0.85960 D161 -1.20051 0.00003 0.00003 0.00016 0.00019 -1.20032 D162 0.90608 -0.00001 -0.00008 -0.00011 -0.00019 0.90589 D163 -1.16548 0.00001 -0.00004 -0.00011 -0.00015 -1.16563 D164 3.05755 0.00005 0.00004 0.00004 0.00009 3.05764 D165 -1.24000 0.00000 -0.00032 0.00020 -0.00011 -1.24011 D166 2.97162 0.00002 -0.00027 0.00021 -0.00007 2.97156 D167 0.91147 0.00005 -0.00019 0.00036 0.00017 0.91164 D168 -0.97582 -0.00002 0.00020 -0.00034 -0.00014 -0.97596 D169 -3.07076 0.00001 0.00033 -0.00041 -0.00008 -3.07084 D170 1.10274 0.00002 0.00040 -0.00054 -0.00015 1.10259 D171 -2.85576 0.00000 0.00065 -0.00021 0.00044 -2.85532 D172 -0.74562 0.00001 0.00033 -0.00010 0.00023 -0.74539 D173 1.29470 0.00002 0.00025 0.00000 0.00025 1.29495 D174 -0.96919 0.00002 0.00008 0.00063 0.00071 -0.96848 D175 1.09087 0.00001 0.00010 0.00088 0.00098 1.09185 D176 -3.09888 0.00004 0.00047 0.00099 0.00147 -3.09741 D177 1.10525 0.00001 -0.00004 0.00064 0.00060 1.10585 D178 -3.11788 0.00000 -0.00003 0.00089 0.00086 -3.11701 D179 -1.02444 0.00003 0.00035 0.00100 0.00135 -1.02309 D180 3.13752 0.00003 0.00017 0.00059 0.00076 3.13828 D181 -1.08561 0.00001 0.00018 0.00085 0.00103 -1.08458 D182 1.00783 0.00004 0.00056 0.00095 0.00152 1.00935 D183 -0.72296 -0.00005 0.00012 -0.00061 -0.00049 -0.72345 D184 1.43228 -0.00004 0.00003 -0.00042 -0.00039 1.43188 D185 -2.80176 -0.00003 0.00026 -0.00047 -0.00021 -2.80198 D186 -1.02129 0.00002 0.00026 -0.00056 -0.00030 -1.02158 D187 1.01910 0.00000 0.00038 -0.00059 -0.00021 1.01890 D188 3.11656 0.00003 0.00097 -0.00039 0.00058 3.11714 D189 -3.09353 0.00000 0.00045 -0.00091 -0.00046 -3.09399 D190 -1.05314 -0.00002 0.00056 -0.00094 -0.00037 -1.05351 D191 1.04433 0.00001 0.00116 -0.00074 0.00042 1.04474 D192 1.10088 0.00005 0.00040 -0.00074 -0.00034 1.10053 D193 3.14127 0.00003 0.00052 -0.00077 -0.00025 3.14101 D194 -1.04446 0.00005 0.00111 -0.00058 0.00053 -1.04392 D195 -0.74918 -0.00001 -0.00024 0.00004 -0.00020 -0.74938 D196 -2.87416 -0.00001 0.00004 0.00012 0.00016 -2.87400 D197 1.33823 0.00004 -0.00003 0.00027 0.00024 1.33846 D198 -0.14841 -0.00004 0.00234 0.00034 0.00268 -0.14573 D199 3.04227 -0.00005 0.00167 -0.00020 0.00148 3.04375 D200 -2.61222 -0.00002 0.00210 -0.00005 0.00205 -2.61017 D201 -1.68203 -0.00002 -0.00203 -0.00065 -0.00269 -1.68472 D202 -2.00095 -0.00002 -0.00113 -0.00035 -0.00145 -2.00240 D203 -2.30559 -0.00004 -0.00102 -0.00028 -0.00131 -2.30690 D204 0.75277 -0.00002 -0.00079 -0.00005 -0.00085 0.75192 D205 0.43386 -0.00003 0.00010 0.00025 0.00038 0.43424 D206 0.12922 -0.00005 0.00022 0.00032 0.00052 0.12974 D207 -1.07395 -0.00001 -0.00193 -0.00031 -0.00224 -1.07619 D208 1.08741 0.00000 -0.00194 -0.00032 -0.00226 1.08514 D209 -3.13221 0.00000 -0.00184 -0.00035 -0.00218 -3.13439 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.064235 0.001800 NO RMS Displacement 0.006766 0.001200 NO Predicted change in Energy=-4.482957D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:09:07 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.727995 -0.034844 1.671133 2 6 0 -3.335725 -1.462474 -0.156751 3 6 0 -4.488931 -0.784516 -0.917426 4 6 0 -4.679125 0.689146 -0.521160 5 6 0 -4.247196 0.932876 0.906583 6 1 0 -5.404359 -1.308633 -0.618870 7 1 0 -4.061216 1.311414 -1.190317 8 1 0 -4.379475 1.924852 1.331169 9 1 0 -3.317869 -2.533346 -0.348867 10 8 0 -3.497313 -1.323129 1.252443 11 8 0 -2.059144 -0.892547 -0.448376 12 8 0 -4.352268 -0.979711 -2.310586 13 1 0 -3.777729 -0.284342 -2.679287 14 8 0 -6.056952 0.985431 -0.719074 15 1 0 -6.177218 1.947882 -0.711882 16 6 0 -3.207114 0.214018 3.063655 17 8 0 -3.661895 -0.500344 4.082160 18 8 0 -2.338161 1.055829 3.243760 19 6 0 -4.764795 -1.425672 3.921576 20 1 0 -5.561348 -0.977944 3.322113 21 1 0 -4.412083 -2.348344 3.458951 22 1 0 -5.120798 -1.616312 4.933031 23 6 0 -0.381297 -0.256682 -1.937055 24 6 0 0.948154 -1.051514 -0.045490 25 6 0 0.962197 -2.345187 -0.863298 26 6 0 -0.494534 -2.677949 -1.277201 27 6 0 -1.331960 -1.401438 -1.576704 28 1 0 0.228869 -0.549555 -2.802084 29 1 0 1.331905 -3.144986 -0.209150 30 1 0 -0.419929 -3.246507 -2.213594 31 1 0 -2.019840 -1.596541 -2.399870 32 1 0 0.271488 -1.215738 0.803779 33 8 0 0.467844 0.058940 -0.827761 34 8 0 2.147349 -0.656233 0.557191 35 8 0 1.749094 -2.236257 -2.036000 36 1 0 2.665262 -2.474443 -1.784146 37 8 0 -1.176407 -3.409411 -0.271216 38 1 0 -0.850554 -4.322946 -0.283861 39 6 0 -1.186192 0.979212 -2.336536 40 8 0 -0.723464 2.119999 -1.804473 41 8 0 -2.138572 0.924087 -3.088980 42 6 0 -1.355576 3.336979 -2.277012 43 1 0 -0.786752 4.147219 -1.822695 44 1 0 -1.303937 3.387531 -3.365924 45 1 0 -2.402340 3.368853 -1.965178 46 6 0 3.757680 1.135840 0.310742 47 6 0 5.190071 0.092858 1.906177 48 6 0 4.857647 -1.298154 1.350062 49 6 0 4.420583 -1.196705 -0.116082 50 6 0 3.245021 -0.221580 -0.249649 51 1 0 4.628758 1.436982 -0.281413 52 1 0 4.030030 -1.716494 1.927914 53 1 0 5.256871 -0.799625 -0.711578 54 1 0 2.937473 -0.119391 -1.293653 55 1 0 5.295817 0.066364 2.994563 56 8 0 4.133211 1.010687 1.675518 57 8 0 6.397594 0.484629 1.283161 58 1 0 6.783989 1.223292 1.780472 59 8 0 5.941414 -2.203267 1.471658 60 1 0 6.746318 -1.705953 1.238523 61 8 0 4.059472 -2.482768 -0.602900 62 1 0 4.735651 -3.102170 -0.271672 63 6 0 2.669370 2.206565 0.242898 64 8 0 2.557263 2.948798 -0.870069 65 8 0 1.868598 2.378299 1.138061 66 6 0 3.517074 2.912804 -1.943234 67 1 0 4.504314 3.234929 -1.599964 68 1 0 3.575497 1.920501 -2.399077 69 1 0 3.144316 3.624418 -2.679692 70 19 0 -0.608366 1.589398 1.256431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387081 0.0581389 0.0567074 Leave Link 202 at Thu Oct 23 00:09:07 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.0676378435 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= 70 NActive= 70 NUniq= 70 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 00:09:08 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:09:09 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:09:09 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.001082 -0.000948 0.000809 Rot= 1.000000 -0.000090 -0.000025 -0.000077 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= -2771.81919787898 Leave Link 401 at Thu Oct 23 00:09:21 2014, MaxMem= 1048576000 cpu: 96.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00114037831 DIIS: error= 5.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00114037831 IErMin= 1 ErrMin= 5.55D-04 ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.69D-03 OVMax= 3.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 E= -2772.00141598092 Delta-E= -0.000275602606 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00141598092 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 1.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.106D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.70D-06 MaxDP=6.22D-04 DE=-2.76D-04 OVMax= 1.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.40D-06 CP: 1.00D+00 1.07D+00 E= -2772.00141344327 Delta-E= 0.000002537645 Rises=F Damp=F DIIS: error= 9.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00141598092 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 9.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-06 BMatP= 3.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.691D+00 0.364D+00 Coeff: -0.546D-01 0.691D+00 0.364D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=4.71D-04 DE= 2.54D-06 OVMax= 8.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.08D+00 4.19D-01 E= -2772.00142070572 Delta-E= -0.000007262452 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00142070572 IErMin= 4 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 3.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.211D+00 0.188D+00 0.620D+00 Coeff: -0.186D-01 0.211D+00 0.188D+00 0.620D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=1.16D-04 DE=-7.26D-06 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.54D-07 CP: 1.00D+00 1.09D+00 4.55D-01 7.15D-01 E= -2772.00142092628 Delta-E= -0.000000220556 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00142092628 IErMin= 5 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-02 0.709D-01 0.842D-01 0.379D+00 0.472D+00 Coeff: -0.672D-02 0.709D-01 0.842D-01 0.379D+00 0.472D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=3.31D-05 DE=-2.21D-07 OVMax= 3.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.09D+00 4.69D-01 8.00D-01 6.39D-01 E= -2772.00142097455 Delta-E= -0.000000048267 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00142097455 IErMin= 6 ErrMin= 8.66D-07 ErrMax= 8.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 6.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03-0.185D-02 0.966D-02 0.813D-01 0.201D+00 0.710D+00 Coeff: -0.195D-03-0.185D-02 0.966D-02 0.813D-01 0.201D+00 0.710D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.99D-08 MaxDP=8.25D-06 DE=-4.83D-08 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 1.00D+00 1.09D+00 4.73D-01 8.13D-01 6.78D-01 CP: 8.07D-01 E= -2772.00142097652 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00142097652 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-03-0.903D-02-0.387D-02 0.482D-02 0.609D-01 0.390D+00 Coeff-Com: 0.556D+00 Coeff: 0.617D-03-0.903D-02-0.387D-02 0.482D-02 0.609D-01 0.390D+00 Coeff: 0.556D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=2.82D-06 DE=-1.97D-09 OVMax= 4.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.09D+00 4.72D-01 8.16D-01 6.96D-01 CP: 8.68D-01 6.85D-01 E= -2772.00142097693 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00142097693 IErMin= 8 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.463D-02-0.268D-02-0.276D-02 0.186D-01 0.159D+00 Coeff-Com: 0.295D+00 0.537D+00 Coeff: 0.337D-03-0.463D-02-0.268D-02-0.276D-02 0.186D-01 0.159D+00 Coeff: 0.295D+00 0.537D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.20D-06 DE=-4.15D-10 OVMax= 2.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.09D+00 4.72D-01 8.17D-01 6.98D-01 CP: 8.78D-01 7.34D-01 7.58D-01 E= -2772.00142097694 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00142097694 IErMin= 9 ErrMin= 7.56D-08 ErrMax= 7.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 4.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-04-0.573D-03-0.691D-03-0.314D-02-0.449D-02 0.677D-04 Coeff-Com: 0.478D-01 0.371D+00 0.590D+00 Coeff: 0.542D-04-0.573D-03-0.691D-03-0.314D-02-0.449D-02 0.677D-04 Coeff: 0.478D-01 0.371D+00 0.590D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=5.31D-07 DE=-3.64D-12 OVMax= 9.95D-07 SCF Done: E(RB3LYP) = -2772.00142098 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0072 KE= 2.752223371539D+03 PE=-1.846635862084D+04 EE= 6.949066190481D+03 Leave Link 502 at Thu Oct 23 00:11:53 2014, MaxMem= 1048576000 cpu: 1210.9 (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 00:11:54 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:11:54 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 00:12:48 2014, MaxMem= 1048576000 cpu: 435.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68995444D+00 1.22542079D+00-1.03108933D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202138 0.000185464 -0.000176042 2 6 -0.000346207 -0.000090998 0.000588618 3 6 0.000125460 0.000078944 -0.000046044 4 6 -0.000367542 0.000091433 -0.000033687 5 6 0.000057257 -0.000091145 0.000046785 6 1 -0.000020261 -0.000033751 -0.000051133 7 1 0.000080887 0.000045552 -0.000000264 8 1 -0.000050596 -0.000002451 -0.000016681 9 1 -0.000008707 -0.000025687 -0.000055529 10 8 0.000068028 -0.000008715 -0.000179696 11 8 0.000299423 0.000177500 -0.000148763 12 8 -0.000062285 -0.000103910 0.000004748 13 1 0.000044196 0.000000257 0.000033772 14 8 0.000232471 -0.000006691 0.000042298 15 1 -0.000003150 -0.000013062 -0.000040403 16 6 0.000273885 -0.000234005 0.000089251 17 8 -0.000169610 -0.000013421 -0.000028598 18 8 0.000018962 0.000080326 -0.000065001 19 6 0.000059521 0.000090956 0.000032911 20 1 -0.000008531 -0.000010750 -0.000012396 21 1 0.000015598 -0.000012222 -0.000006664 22 1 -0.000028463 -0.000009232 -0.000010446 23 6 -0.000114846 0.000003524 -0.000212161 24 6 -0.000198467 0.000102522 -0.000264824 25 6 0.000041650 0.000072775 0.000197628 26 6 -0.000014408 -0.000140546 -0.000015604 27 6 -0.000024559 0.000189937 -0.000056059 28 1 -0.000012640 0.000006901 0.000043282 29 1 -0.000020729 -0.000088775 -0.000069347 30 1 -0.000027353 -0.000056331 0.000042051 31 1 -0.000000554 0.000018953 -0.000072940 32 1 0.000033537 0.000007826 0.000024720 33 8 0.000064107 -0.000091528 0.000331161 34 8 0.000008431 0.000035858 0.000219677 35 8 0.000010242 -0.000049388 -0.000097573 36 1 -0.000010435 -0.000022806 0.000074004 37 8 0.000107334 -0.000053683 0.000011460 38 1 0.000026953 -0.000009438 0.000006529 39 6 0.000038407 -0.000074815 -0.000068028 40 8 0.000005782 0.000013366 0.000020623 41 8 0.000009431 -0.000015654 -0.000040070 42 6 -0.000046821 0.000153715 -0.000088644 43 1 0.000008700 -0.000001668 0.000030115 44 1 0.000020382 -0.000114020 0.000007777 45 1 0.000027634 0.000028638 0.000046812 46 6 0.000016371 -0.000150097 -0.000042030 47 6 0.000205787 0.000007873 0.000012695 48 6 0.000020441 -0.000106427 -0.000083428 49 6 -0.000015316 0.000014141 0.000084714 50 6 0.000184459 0.000089120 -0.000066522 51 1 -0.000006654 0.000011385 0.000021726 52 1 -0.000025788 -0.000033370 -0.000010406 53 1 -0.000025703 0.000000266 -0.000031882 54 1 -0.000023432 0.000004544 -0.000038532 55 1 0.000002138 -0.000000565 0.000025670 56 8 -0.000127643 0.000051158 -0.000028349 57 8 -0.000077746 0.000048808 0.000051261 58 1 0.000033623 0.000006139 0.000003035 59 8 -0.000033013 0.000034495 0.000157818 60 1 -0.000009149 -0.000000085 -0.000065617 61 8 0.000034265 -0.000015089 -0.000040413 62 1 -0.000018548 0.000021335 0.000000275 63 6 -0.000147633 0.000162261 0.000012225 64 8 0.000142243 -0.000104730 -0.000107076 65 8 -0.000141005 -0.000035344 0.000044936 66 6 0.000001690 0.000066131 -0.000001046 67 1 -0.000004455 0.000006952 0.000005457 68 1 -0.000001222 -0.000001211 -0.000024917 69 1 0.000001694 -0.000010060 -0.000015996 70 19 0.000074623 -0.000077385 0.000098777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588618 RMS 0.000101676 Leave Link 716 at Thu Oct 23 00:12:48 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. Internal Forces: Max 0.000379496 RMS 0.000058323 Search for a local minimum. Step number 33 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58323D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -8.49D-06 DEPred=-4.48D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.1031D+00 3.5547D-01 Trust test= 1.89D+00 RLast= 1.18D-01 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 0 ITU= 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00172 0.00265 0.00406 0.00486 Eigenvalues --- 0.00555 0.00626 0.00705 0.00865 0.00940 Eigenvalues --- 0.01238 0.01255 0.01362 0.01449 0.01493 Eigenvalues --- 0.01534 0.01542 0.01564 0.01586 0.01620 Eigenvalues --- 0.01685 0.01697 0.01782 0.01935 0.02067 Eigenvalues --- 0.02115 0.02219 0.02317 0.02403 0.02646 Eigenvalues --- 0.02691 0.02917 0.03020 0.03194 0.03414 Eigenvalues --- 0.03624 0.03639 0.03811 0.03978 0.04172 Eigenvalues --- 0.04288 0.04313 0.04500 0.04559 0.04654 Eigenvalues --- 0.04740 0.04898 0.04940 0.05007 0.05083 Eigenvalues --- 0.05180 0.05316 0.05392 0.05465 0.05552 Eigenvalues --- 0.05675 0.05877 0.05945 0.06064 0.06124 Eigenvalues --- 0.06360 0.06532 0.06643 0.06752 0.06933 Eigenvalues --- 0.06978 0.07130 0.07163 0.07270 0.07405 Eigenvalues --- 0.07583 0.07721 0.07879 0.08786 0.08924 Eigenvalues --- 0.09091 0.09285 0.09748 0.10012 0.10092 Eigenvalues --- 0.10222 0.10332 0.10425 0.10812 0.10858 Eigenvalues --- 0.10902 0.11257 0.11848 0.12829 0.13427 Eigenvalues --- 0.13545 0.14015 0.15177 0.15364 0.15688 Eigenvalues --- 0.15917 0.15988 0.15996 0.16000 0.16002 Eigenvalues --- 0.16008 0.16016 0.16019 0.16037 0.16050 Eigenvalues --- 0.16179 0.16297 0.16706 0.17014 0.17298 Eigenvalues --- 0.17653 0.18207 0.18434 0.19150 0.19416 Eigenvalues --- 0.19698 0.20124 0.20456 0.20671 0.20976 Eigenvalues --- 0.21164 0.21793 0.22826 0.23149 0.23570 Eigenvalues --- 0.24338 0.24629 0.24927 0.25328 0.25618 Eigenvalues --- 0.25929 0.26049 0.26451 0.26783 0.26966 Eigenvalues --- 0.27100 0.27459 0.28439 0.28733 0.29840 Eigenvalues --- 0.31128 0.31243 0.31337 0.31431 0.31486 Eigenvalues --- 0.31608 0.31623 0.31778 0.31786 0.31800 Eigenvalues --- 0.31922 0.31986 0.32097 0.32124 0.32626 Eigenvalues --- 0.32893 0.33667 0.33892 0.34010 0.34056 Eigenvalues --- 0.34110 0.34146 0.34150 0.34209 0.34402 Eigenvalues --- 0.34410 0.34633 0.34842 0.36666 0.38267 Eigenvalues --- 0.39798 0.40783 0.41515 0.41795 0.42471 Eigenvalues --- 0.42578 0.43087 0.43654 0.43734 0.43905 Eigenvalues --- 0.43922 0.44550 0.44858 0.45301 0.45440 Eigenvalues --- 0.46271 0.47680 0.50315 0.52776 0.54697 Eigenvalues --- 0.55398 0.56085 0.56746 0.57502 0.57651 Eigenvalues --- 0.57921 0.58098 0.58237 0.58434 0.64123 Eigenvalues --- 0.80829 0.98090 0.99913 6.90317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.08837172D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.43D-06 SmlDif= 1.00D-05 RMS Error= 0.1410087824D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.05766 -0.88947 -0.96182 0.71925 0.07438 Iteration 1 RMS(Cart)= 0.00669554 RMS(Int)= 0.00004380 Iteration 2 RMS(Cart)= 0.00006076 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000868 ITry= 1 IFail=0 DXMaxC= 5.99D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52870 -0.00006 0.00003 -0.00004 -0.00001 2.52869 R2 2.59670 -0.00005 -0.00003 0.00000 -0.00003 2.59667 R3 2.84864 0.00006 0.00015 0.00015 0.00029 2.84894 R4 2.90805 0.00000 0.00008 -0.00003 0.00004 2.90809 R5 2.05624 0.00003 -0.00008 0.00004 -0.00004 2.05620 R6 2.69334 -0.00029 -0.00075 -0.00010 -0.00086 2.69249 R7 2.69875 0.00032 0.00117 0.00007 0.00125 2.70000 R8 2.90605 0.00009 -0.00024 0.00014 -0.00010 2.90595 R9 2.07168 0.00002 0.00003 0.00000 0.00002 2.07170 R10 2.67092 -0.00003 -0.00030 0.00000 -0.00030 2.67062 R11 2.85619 0.00000 0.00004 0.00009 0.00013 2.85632 R12 2.08453 0.00007 0.00012 0.00000 0.00012 2.08465 R13 2.68937 -0.00023 -0.00058 -0.00009 -0.00068 2.68869 R14 2.05432 0.00000 0.00000 0.00000 -0.00001 2.05432 R15 2.71285 0.00005 0.00066 -0.00011 0.00054 2.71340 R16 1.84146 0.00001 0.00006 0.00008 0.00013 1.84160 R17 1.83296 -0.00001 0.00001 0.00000 0.00001 1.83297 R18 2.50308 0.00002 0.00004 -0.00003 0.00000 2.50308 R19 2.31147 0.00006 -0.00007 -0.00001 -0.00008 2.31139 R20 2.73744 -0.00007 -0.00015 -0.00002 -0.00017 2.73726 R21 2.06518 0.00000 0.00005 0.00001 0.00006 2.06524 R22 2.06123 0.00002 0.00000 0.00002 0.00003 2.06126 R23 2.05809 0.00000 -0.00002 -0.00001 -0.00003 2.05806 R24 2.89324 -0.00010 0.00007 -0.00042 -0.00034 2.89290 R25 2.07556 -0.00004 -0.00011 -0.00004 -0.00016 2.07541 R26 2.70646 0.00015 0.00026 0.00025 0.00051 2.70697 R27 2.88756 -0.00005 -0.00012 -0.00001 -0.00012 2.88743 R28 2.89233 0.00008 -0.00020 -0.00001 -0.00021 2.89212 R29 2.07535 0.00000 0.00005 -0.00001 0.00004 2.07539 R30 2.72262 -0.00015 -0.00056 -0.00006 -0.00061 2.72200 R31 2.64396 0.00015 0.00012 0.00010 0.00022 2.64418 R32 2.93006 0.00003 0.00042 0.00011 0.00053 2.93058 R33 2.07377 0.00001 0.00003 -0.00002 0.00001 2.07378 R34 2.67668 0.00002 0.00003 0.00000 0.00003 2.67672 R35 2.94001 0.00025 0.00002 0.00043 0.00045 2.94046 R36 2.07496 -0.00001 0.00005 -0.00006 0.00000 2.07496 R37 2.68048 -0.00003 -0.00053 0.00020 -0.00034 2.68014 R38 2.06045 0.00005 -0.00006 0.00007 0.00000 2.06045 R39 2.70224 0.00019 0.00054 -0.00001 0.00052 2.70277 R40 1.85109 0.00001 0.00007 0.00001 0.00008 1.85117 R41 1.83302 0.00002 -0.00001 0.00002 0.00001 1.83303 R42 2.53435 0.00006 -0.00026 -0.00022 -0.00049 2.53386 R43 2.29603 0.00002 -0.00003 0.00011 0.00008 2.29611 R44 6.97297 0.00001 0.00032 0.00157 0.00191 6.97487 R45 2.74101 0.00003 0.00035 -0.00015 0.00021 2.74122 R46 5.87456 0.00002 0.01813 0.00691 0.02503 5.89959 R47 2.05837 0.00002 0.00002 -0.00002 0.00000 2.05837 R48 2.06227 -0.00002 -0.00009 -0.00002 -0.00010 2.06217 R49 2.06489 -0.00001 -0.00006 0.00008 0.00002 2.06490 R50 7.58192 0.00002 0.01531 0.00689 0.02219 7.60411 R51 2.93939 -0.00006 -0.00053 0.00009 -0.00044 2.93895 R52 2.07019 -0.00001 0.00007 -0.00010 -0.00003 2.07016 R53 2.68534 -0.00001 -0.00022 0.00012 -0.00009 2.68525 R54 2.88793 0.00008 0.00014 0.00021 0.00035 2.88828 R55 2.89978 0.00010 0.00037 0.00002 0.00039 2.90017 R56 2.06704 0.00002 -0.00005 0.00001 -0.00004 2.06700 R57 2.68086 0.00011 0.00023 0.00010 0.00033 2.68120 R58 2.67231 -0.00004 -0.00015 -0.00001 -0.00016 2.67215 R59 2.89745 0.00003 -0.00020 -0.00004 -0.00024 2.89720 R60 2.06480 0.00002 -0.00004 0.00003 -0.00002 2.06478 R61 2.67819 -0.00004 -0.00022 0.00000 -0.00021 2.67798 R62 2.89730 0.00000 0.00009 -0.00012 -0.00002 2.89728 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.68670 0.00001 -0.00011 0.00016 0.00005 2.68675 R65 2.06575 0.00005 -0.00007 0.00008 0.00001 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0.00010 0.00028 0.00002 0.00030 2.64743 D107 -1.62372 -0.00007 0.00018 -0.00024 -0.00005 -1.62377 D108 0.48696 -0.00003 0.00064 -0.00037 0.00027 0.48723 D109 0.54687 0.00006 -0.00029 0.00030 0.00001 0.54688 D110 2.55919 -0.00012 -0.00039 0.00005 -0.00034 2.55886 D111 -1.61331 -0.00007 0.00007 -0.00008 -0.00001 -1.61332 D112 -1.30952 0.00000 0.00011 -0.00034 -0.00023 -1.30975 D113 2.81158 0.00005 0.00011 -0.00032 -0.00022 2.81136 D114 0.76120 -0.00002 -0.00057 -0.00018 -0.00075 0.76045 D115 2.26645 -0.00001 -0.00165 -0.00037 -0.00203 2.26442 D116 -2.00510 0.00001 -0.00148 -0.00062 -0.00210 -2.00720 D117 0.14377 0.00002 -0.00221 -0.00029 -0.00250 0.14127 D118 3.02029 0.00003 0.00094 0.00013 0.00110 3.02139 D119 -0.09625 0.00000 0.00159 -0.00054 0.00108 -0.09517 D120 2.70693 0.00000 -0.00387 -0.00105 -0.00493 2.70199 D121 1.25997 0.00004 0.00337 0.00143 0.00479 1.26476 D122 1.34898 0.00004 0.00440 0.00157 0.00597 1.35495 D123 -1.38138 -0.00004 -0.00743 -0.00276 -0.01020 -1.39158 D124 -2.82834 0.00001 -0.00019 -0.00028 -0.00048 -2.82881 D125 -2.73933 0.00001 0.00084 -0.00014 0.00070 -2.73863 D126 -3.04003 -0.00001 0.00632 0.00322 0.00952 -3.03051 D127 -0.95438 0.00000 0.00622 0.00380 0.01004 -0.94434 D128 1.15114 0.00001 0.00703 0.00350 0.01052 1.16166 D129 -2.61504 0.00000 0.01015 0.00365 0.01379 -2.60125 D130 -1.00550 0.00001 0.01490 0.00518 0.02008 -0.98543 D131 -0.78138 0.00002 0.01528 0.00502 0.02030 -0.76108 D132 -0.50453 0.00000 0.03399 0.01262 0.04660 -0.45793 D133 1.10501 0.00002 0.03874 0.01415 0.05288 1.15789 D134 1.32914 0.00002 0.03912 0.01399 0.05310 1.38224 D135 1.71579 0.00001 0.00935 0.00376 0.01314 1.72892 D136 -2.95786 0.00003 0.01410 0.00529 0.01942 -2.93844 D137 -2.73374 0.00003 0.01448 0.00513 0.01964 -2.71410 D138 3.09340 0.00001 -0.00124 -0.00049 -0.00173 3.09167 D139 1.03077 -0.00001 -0.00079 -0.00041 -0.00120 1.02957 D140 -1.06968 -0.00001 -0.00123 -0.00039 -0.00162 -1.07130 D141 1.00151 0.00000 -0.00106 -0.00032 -0.00138 1.00012 D142 -1.06111 -0.00002 -0.00061 -0.00025 -0.00086 -1.06197 D143 3.12162 -0.00002 -0.00105 -0.00023 -0.00127 3.12035 D144 -1.07353 0.00001 -0.00162 -0.00017 -0.00179 -1.07532 D145 -3.13615 -0.00001 -0.00117 -0.00009 -0.00126 -3.13741 D146 1.04658 -0.00001 -0.00160 -0.00007 -0.00168 1.04490 D147 1.07350 0.00004 0.00065 -0.00002 0.00063 1.07414 D148 -1.00191 0.00001 0.00071 0.00008 0.00079 -1.00112 D149 -3.09162 0.00006 0.00149 -0.00011 0.00138 -3.09024 D150 -1.54853 -0.00004 -0.00103 -0.00039 -0.00142 -1.54995 D151 1.54323 -0.00003 -0.00002 -0.00109 -0.00111 1.54211 D152 0.79672 0.00001 0.00114 0.00010 0.00124 0.79796 D153 0.54118 -0.00001 -0.00084 -0.00022 -0.00106 0.54012 D154 -2.65025 -0.00001 0.00016 -0.00092 -0.00076 -2.65101 D155 2.88643 0.00004 0.00132 0.00026 0.00159 2.88802 D156 2.61962 -0.00003 -0.00118 -0.00026 -0.00144 2.61818 D157 -0.57181 -0.00003 -0.00017 -0.00096 -0.00114 -0.57294 D158 -1.31831 0.00001 0.00099 0.00022 0.00121 -1.31710 D159 2.93111 -0.00003 -0.00041 0.00041 0.00000 2.93112 D160 0.85960 -0.00001 -0.00024 0.00062 0.00038 0.85998 D161 -1.20032 0.00002 0.00019 0.00055 0.00074 -1.19958 D162 0.90589 -0.00001 -0.00043 0.00051 0.00008 0.90597 D163 -1.16563 0.00000 -0.00026 0.00072 0.00046 -1.16517 D164 3.05764 0.00003 0.00017 0.00065 0.00082 3.05846 D165 -1.24011 -0.00001 -0.00039 0.00048 0.00009 -1.24002 D166 2.97156 0.00001 -0.00023 0.00070 0.00047 2.97203 D167 0.91164 0.00004 0.00020 0.00063 0.00083 0.91247 D168 -0.97596 -0.00002 -0.00033 -0.00007 -0.00040 -0.97636 D169 -3.07084 0.00001 -0.00013 0.00002 -0.00011 -3.07094 D170 1.10259 0.00003 -0.00019 -0.00008 -0.00027 1.10233 D171 -2.85532 -0.00001 0.00091 0.00007 0.00098 -2.85434 D172 -0.74539 0.00002 0.00068 0.00012 0.00080 -0.74459 D173 1.29495 0.00002 0.00071 0.00023 0.00094 1.29588 D174 -0.96848 0.00002 0.00104 -0.00083 0.00021 -0.96827 D175 1.09185 0.00000 0.00122 -0.00113 0.00009 1.09194 D176 -3.09741 0.00000 0.00163 -0.00122 0.00041 -3.09701 D177 1.10585 0.00002 0.00088 -0.00091 -0.00003 1.10582 D178 -3.11701 0.00000 0.00107 -0.00121 -0.00014 -3.11715 D179 -1.02309 0.00000 0.00147 -0.00129 0.00017 -1.02291 D180 3.13828 0.00002 0.00104 -0.00103 0.00001 3.13829 D181 -1.08458 0.00000 0.00123 -0.00133 -0.00010 -1.08468 D182 1.00935 0.00000 0.00163 -0.00142 0.00021 1.00956 D183 -0.72345 -0.00005 -0.00247 -0.00064 -0.00310 -0.72656 D184 1.43188 -0.00004 -0.00219 -0.00061 -0.00279 1.42909 D185 -2.80198 -0.00004 -0.00205 -0.00078 -0.00283 -2.80481 D186 -1.02158 0.00004 0.00000 0.00082 0.00082 -1.02076 D187 1.01890 0.00000 -0.00021 0.00063 0.00041 1.01931 D188 3.11714 0.00001 0.00076 0.00046 0.00122 3.11837 D189 -3.09399 0.00002 -0.00027 0.00105 0.00078 -3.09321 D190 -1.05351 -0.00002 -0.00048 0.00085 0.00037 -1.05314 D191 1.04474 -0.00001 0.00049 0.00069 0.00118 1.04592 D192 1.10053 0.00006 0.00013 0.00095 0.00107 1.10161 D193 3.14101 0.00002 -0.00009 0.00075 0.00066 -3.14151 D194 -1.04392 0.00003 0.00089 0.00058 0.00148 -1.04245 D195 -0.74938 -0.00001 0.00035 -0.00050 -0.00016 -0.74954 D196 -2.87400 -0.00002 0.00055 -0.00048 0.00008 -2.87392 D197 1.33846 0.00003 0.00091 -0.00056 0.00035 1.33881 D198 -0.14573 -0.00003 0.00070 -0.00033 0.00037 -0.14536 D199 3.04375 -0.00003 -0.00027 0.00035 0.00008 3.04383 D200 -2.61017 -0.00005 0.00053 -0.00030 0.00022 -2.60995 D201 -1.68472 -0.00002 -0.00207 -0.00077 -0.00283 -1.68755 D202 -2.00240 -0.00002 -0.00116 -0.00047 -0.00162 -2.00402 D203 -2.30690 -0.00004 -0.00123 -0.00036 -0.00159 -2.30848 D204 0.75192 -0.00002 -0.00092 -0.00060 -0.00152 0.75041 D205 0.43424 -0.00003 -0.00001 -0.00030 -0.00030 0.43394 D206 0.12974 -0.00004 -0.00008 -0.00019 -0.00027 0.12947 D207 -1.07619 -0.00001 -0.00172 0.00005 -0.00167 -1.07786 D208 1.08514 0.00001 -0.00170 0.00015 -0.00155 1.08359 D209 -3.13439 0.00000 -0.00166 0.00005 -0.00161 -3.13600 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.059882 0.001800 NO RMS Displacement 0.006707 0.001200 NO Predicted change in Energy=-3.147265D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:12:48 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.729050 -0.037328 1.675226 2 6 0 -3.335728 -1.462093 -0.154660 3 6 0 -4.488561 -0.782689 -0.914654 4 6 0 -4.677217 0.690795 -0.517206 5 6 0 -4.248089 0.931494 0.911969 6 1 0 -5.404305 -1.306484 -0.616459 7 1 0 -4.055959 1.312427 -1.183953 8 1 0 -4.382764 1.922209 1.338733 9 1 0 -3.318180 -2.532662 -0.348371 10 8 0 -3.495988 -1.324469 1.254396 11 8 0 -2.058536 -0.892379 -0.447252 12 8 0 -4.352462 -0.976941 -2.307839 13 1 0 -3.774313 -0.283797 -2.675268 14 8 0 -6.053562 0.990091 -0.718298 15 1 0 -6.172086 1.952747 -0.709263 16 6 0 -3.210824 0.208972 3.069362 17 8 0 -3.671588 -0.503652 4.086396 18 8 0 -2.339809 1.048041 3.251993 19 6 0 -4.775133 -1.427251 3.921170 20 1 0 -5.571023 -0.975991 3.323418 21 1 0 -4.423246 -2.348256 3.454580 22 1 0 -5.131865 -1.622112 4.931549 23 6 0 -0.380698 -0.259209 -1.937157 24 6 0 0.948432 -1.054510 -0.045235 25 6 0 0.961561 -2.348134 -0.862925 26 6 0 -0.495868 -2.679846 -1.276260 27 6 0 -1.332465 -1.402574 -1.576074 28 1 0 0.230114 -0.553671 -2.801085 29 1 0 1.330590 -3.148677 -0.209297 30 1 0 -0.421941 -3.249126 -2.212266 31 1 0 -2.021118 -1.597331 -2.398678 32 1 0 0.272436 -1.219042 0.804538 33 8 0 0.467704 0.055848 -0.826787 34 8 0 2.148079 -0.659218 0.556814 35 8 0 1.748343 -2.240005 -2.035800 36 1 0 2.665071 -2.475251 -1.783053 37 8 0 -1.177325 -3.410326 -0.269530 38 1 0 -0.852301 -4.324165 -0.282063 39 6 0 -1.182529 0.978300 -2.337548 40 8 0 -0.709725 2.118530 -1.813873 41 8 0 -2.140427 0.924740 -3.083140 42 6 0 -1.338527 3.337640 -2.285677 43 1 0 -0.755064 4.145821 -1.846510 44 1 0 -1.304373 3.379332 -3.375597 45 1 0 -2.379500 3.381241 -1.956338 46 6 0 3.753903 1.136514 0.309775 47 6 0 5.188247 0.095461 1.904441 48 6 0 4.858961 -1.296059 1.347166 49 6 0 4.421696 -1.194393 -0.118769 50 6 0 3.244130 -0.221536 -0.251082 51 1 0 4.624793 1.439490 -0.281696 52 1 0 4.032058 -1.716554 1.924461 53 1 0 5.256979 -0.795019 -0.714140 54 1 0 2.935343 -0.119935 -1.294781 55 1 0 5.294005 0.068052 2.992782 56 8 0 4.129103 1.011126 1.674568 57 8 0 6.394722 0.490704 1.281777 58 1 0 6.779922 1.229305 1.780138 59 8 0 5.944555 -2.198767 1.469033 60 1 0 6.748148 -1.700223 1.233960 61 8 0 4.062836 -2.480522 -0.607149 62 1 0 4.739920 -3.099416 -0.276963 63 6 0 2.664279 2.206158 0.241827 64 8 0 2.553125 2.949682 -0.870415 65 8 0 1.862173 2.375897 1.136209 66 6 0 3.514122 2.916165 -1.942528 67 1 0 4.500265 3.240392 -1.598043 68 1 0 3.575309 1.924243 -2.398846 69 1 0 3.140652 3.627218 -2.679175 70 19 0 -0.611660 1.577959 1.259337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386664 0.0581537 0.0566947 Leave Link 202 at Thu Oct 23 00:12:48 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.1386912992 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= 70 NActive= 70 NUniq= 70 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 00:12:49 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:12:50 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:12:50 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000835 -0.001611 0.000767 Rot= 1.000000 -0.000109 -0.000041 -0.000081 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= -2771.81915634559 Leave Link 401 at Thu Oct 23 00:13:02 2014, MaxMem= 1048576000 cpu: 96.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00117754583 DIIS: error= 5.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00117754583 IErMin= 1 ErrMin= 5.00D-04 ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=2.09D-03 OVMax= 3.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 1.00D+00 E= -2772.00142440771 Delta-E= -0.000246861880 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00142440771 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 1.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-01 0.106D+01 Coeff: -0.578D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=5.36D-04 DE=-2.47D-04 OVMax= 8.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 1.07D+00 E= -2772.00142269755 Delta-E= 0.000001710163 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00142440771 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-06 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.686D+00 0.368D+00 Coeff: -0.536D-01 0.686D+00 0.368D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=4.13D-04 DE= 1.71D-06 OVMax= 6.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 4.38D-01 E= -2772.00142840472 Delta-E= -0.000005707177 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00142840472 IErMin= 4 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.220D+00 0.195D+00 0.604D+00 Coeff: -0.191D-01 0.220D+00 0.195D+00 0.604D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.09D-07 MaxDP=1.06D-04 DE=-5.71D-06 OVMax= 1.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 1.09D+00 4.70D-01 7.06D-01 E= -2772.00142860072 Delta-E= -0.000000196000 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00142860072 IErMin= 5 ErrMin= 7.12D-06 ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.702D-01 0.854D-01 0.370D+00 0.481D+00 Coeff: -0.660D-02 0.702D-01 0.854D-01 0.370D+00 0.481D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=2.83D-05 DE=-1.96D-07 OVMax= 3.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.09D+00 4.83D-01 7.88D-01 6.42D-01 E= -2772.00142864315 Delta-E= -0.000000042426 Rises=F Damp=F DIIS: error= 8.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00142864315 IErMin= 6 ErrMin= 8.08D-07 ErrMax= 8.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 5.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03-0.115D-03 0.118D-01 0.867D-01 0.205D+00 0.697D+00 Coeff: -0.336D-03-0.115D-03 0.118D-01 0.867D-01 0.205D+00 0.697D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=6.91D-06 DE=-4.24D-08 OVMax= 9.81D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.11D-08 CP: 1.00D+00 1.09D+00 4.88D-01 7.99D-01 6.79D-01 CP: 7.96D-01 E= -2772.00142864478 Delta-E= -0.000000001630 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00142864478 IErMin= 7 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-03-0.827D-02-0.319D-02 0.704D-02 0.596D-01 0.382D+00 Coeff-Com: 0.562D+00 Coeff: 0.554D-03-0.827D-02-0.319D-02 0.704D-02 0.596D-01 0.382D+00 Coeff: 0.562D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=2.18D-06 DE=-1.63D-09 OVMax= 3.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.09D+00 4.87D-01 8.02D-01 6.94D-01 CP: 8.55D-01 6.92D-01 E= -2772.00142864503 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00142864503 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 4.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.414D-02-0.230D-02-0.156D-02 0.173D-01 0.150D+00 Coeff-Com: 0.284D+00 0.556D+00 Coeff: 0.297D-03-0.414D-02-0.230D-02-0.156D-02 0.173D-01 0.150D+00 Coeff: 0.284D+00 0.556D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=9.21D-07 DE=-2.47D-10 OVMax= 1.98D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 1.00D+00 1.09D+00 4.87D-01 8.03D-01 6.96D-01 CP: 8.66D-01 7.34D-01 7.84D-01 E= -2772.00142864497 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00142864503 IErMin= 9 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-04-0.624D-03-0.695D-03-0.284D-02-0.392D-02 0.332D-02 Coeff-Com: 0.494D-01 0.388D+00 0.567D+00 Coeff: 0.561D-04-0.624D-03-0.695D-03-0.284D-02-0.392D-02 0.332D-02 Coeff: 0.494D-01 0.388D+00 0.567D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=4.92D-07 DE= 5.46D-11 OVMax= 8.52D-07 SCF Done: E(RB3LYP) = -2772.00142864 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0072 KE= 2.752222189520D+03 PE=-1.846649410915D+04 EE= 6.949131799688D+03 Leave Link 502 at Thu Oct 23 00:15:34 2014, MaxMem= 1048576000 cpu: 1211.1 (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 00:15:35 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:15:35 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 00:16:29 2014, MaxMem= 1048576000 cpu: 434.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69094293D+00 1.21944344D+00-1.05304919D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170442 0.000212918 -0.000137209 2 6 -0.000115512 -0.000048570 0.000285468 3 6 0.000068013 0.000034852 0.000007243 4 6 -0.000159218 0.000053646 -0.000057817 5 6 0.000019721 -0.000091127 0.000047208 6 1 -0.000031900 -0.000006174 -0.000034736 7 1 0.000030102 0.000047770 0.000012236 8 1 -0.000023451 0.000011296 -0.000011263 9 1 -0.000025201 -0.000033837 -0.000035635 10 8 0.000059707 -0.000005894 -0.000067932 11 8 0.000137433 0.000030962 -0.000146851 12 8 -0.000002825 -0.000095282 -0.000017996 13 1 -0.000004209 0.000022311 0.000017833 14 8 0.000100837 0.000015958 0.000059541 15 1 0.000000856 -0.000022664 -0.000054007 16 6 0.000160995 -0.000146728 0.000039571 17 8 -0.000070649 -0.000026525 -0.000003537 18 8 0.000060771 0.000041013 -0.000074860 19 6 0.000003599 0.000073775 0.000007070 20 1 0.000003337 -0.000011312 -0.000014262 21 1 0.000016315 -0.000014377 -0.000000745 22 1 -0.000016570 -0.000000763 -0.000002976 23 6 -0.000063095 -0.000094629 -0.000053649 24 6 -0.000159933 0.000058901 -0.000167944 25 6 -0.000002006 0.000028540 0.000060713 26 6 0.000135884 -0.000062136 -0.000061987 27 6 -0.000054122 0.000190858 0.000062709 28 1 0.000022915 0.000004233 -0.000009709 29 1 -0.000015369 -0.000055312 -0.000007740 30 1 -0.000044856 -0.000025310 0.000014388 31 1 0.000003107 -0.000014182 -0.000056240 32 1 0.000026776 0.000011077 0.000037155 33 8 0.000060561 0.000005100 0.000176092 34 8 0.000041451 0.000027572 0.000079517 35 8 -0.000024773 -0.000021297 -0.000046207 36 1 0.000005375 -0.000044639 0.000015757 37 8 0.000007602 -0.000082608 0.000072933 38 1 0.000026050 0.000002536 0.000000410 39 6 0.000037336 -0.000027502 0.000054629 40 8 -0.000033580 0.000063857 -0.000032461 41 8 0.000005224 -0.000014901 -0.000100318 42 6 0.000066464 0.000060805 -0.000028225 43 1 -0.000007940 -0.000008416 0.000031888 44 1 -0.000010660 -0.000092087 -0.000000913 45 1 -0.000017166 0.000037100 0.000001014 46 6 0.000052088 -0.000028357 -0.000065493 47 6 0.000115957 -0.000015144 -0.000001855 48 6 -0.000006163 -0.000039133 0.000020757 49 6 -0.000001510 0.000030056 0.000012534 50 6 0.000038635 -0.000007819 0.000000021 51 1 0.000003402 -0.000002020 0.000005917 52 1 -0.000017635 -0.000022512 0.000009494 53 1 -0.000013067 -0.000003647 -0.000034773 54 1 -0.000012200 0.000029359 -0.000032348 55 1 0.000001515 0.000014746 0.000032539 56 8 -0.000059113 0.000024392 0.000025800 57 8 -0.000048273 0.000035367 0.000039545 58 1 0.000010165 -0.000007638 -0.000001227 59 8 0.000011059 0.000023126 0.000064152 60 1 -0.000000785 -0.000009097 -0.000027014 61 8 -0.000003839 0.000009171 -0.000016747 62 1 -0.000009853 0.000017590 0.000026469 63 6 -0.000115907 0.000065567 -0.000003120 64 8 0.000057083 -0.000080763 -0.000039024 65 8 -0.000104546 -0.000018537 -0.000021595 66 6 0.000032721 0.000048166 -0.000000863 67 1 -0.000005277 -0.000005262 0.000007140 68 1 -0.000008025 -0.000008612 -0.000011458 69 1 -0.000003809 -0.000004047 -0.000006322 70 19 0.000040422 -0.000033758 0.000159315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285468 RMS 0.000061058 Leave Link 716 at Thu Oct 23 00:16:29 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 0.000683243 RMS 0.000057202 Search for a local minimum. Step number 34 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57202D-04 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 25 26 27 28 29 30 31 32 33 34 DE= -7.67D-06 DEPred=-3.15D-06 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.1031D+00 3.4976D-01 Trust test= 2.44D+00 RLast= 1.17D-01 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 ITU= 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00173 0.00269 0.00388 0.00486 Eigenvalues --- 0.00557 0.00600 0.00691 0.00859 0.00915 Eigenvalues --- 0.01181 0.01273 0.01362 0.01434 0.01506 Eigenvalues --- 0.01533 0.01552 0.01559 0.01589 0.01610 Eigenvalues --- 0.01679 0.01691 0.01774 0.01930 0.02065 Eigenvalues --- 0.02108 0.02184 0.02323 0.02374 0.02608 Eigenvalues --- 0.02688 0.02933 0.03026 0.03199 0.03430 Eigenvalues --- 0.03621 0.03652 0.03810 0.03972 0.04175 Eigenvalues --- 0.04253 0.04334 0.04500 0.04548 0.04646 Eigenvalues --- 0.04758 0.04870 0.04941 0.05004 0.05075 Eigenvalues --- 0.05179 0.05302 0.05380 0.05467 0.05551 Eigenvalues --- 0.05667 0.05862 0.05949 0.06071 0.06126 Eigenvalues --- 0.06359 0.06527 0.06644 0.06783 0.06933 Eigenvalues --- 0.06982 0.07130 0.07187 0.07275 0.07421 Eigenvalues --- 0.07539 0.07759 0.07887 0.08803 0.08923 Eigenvalues --- 0.09074 0.09285 0.09770 0.10005 0.10070 Eigenvalues --- 0.10103 0.10319 0.10449 0.10814 0.10845 Eigenvalues --- 0.10906 0.11303 0.11827 0.12912 0.13421 Eigenvalues --- 0.13482 0.14096 0.15196 0.15336 0.15694 Eigenvalues --- 0.15920 0.15992 0.15993 0.15999 0.16002 Eigenvalues --- 0.16008 0.16017 0.16018 0.16034 0.16079 Eigenvalues --- 0.16201 0.16265 0.16751 0.16993 0.17305 Eigenvalues --- 0.17684 0.18205 0.18535 0.19164 0.19366 Eigenvalues --- 0.19608 0.20106 0.20441 0.20635 0.20992 Eigenvalues --- 0.21193 0.21838 0.22851 0.23159 0.23346 Eigenvalues --- 0.24245 0.24648 0.24880 0.25310 0.25570 Eigenvalues --- 0.25949 0.26122 0.26493 0.26774 0.26932 Eigenvalues --- 0.27195 0.27481 0.28457 0.28639 0.29979 Eigenvalues --- 0.31141 0.31247 0.31336 0.31428 0.31483 Eigenvalues --- 0.31608 0.31629 0.31776 0.31783 0.31815 Eigenvalues --- 0.31893 0.31984 0.32091 0.32110 0.32637 Eigenvalues --- 0.33544 0.33728 0.33931 0.34017 0.34054 Eigenvalues --- 0.34136 0.34147 0.34165 0.34249 0.34402 Eigenvalues --- 0.34412 0.34669 0.34847 0.36822 0.38013 Eigenvalues --- 0.39483 0.40701 0.40852 0.41778 0.42307 Eigenvalues --- 0.42560 0.43099 0.43669 0.43701 0.43881 Eigenvalues --- 0.43926 0.44686 0.44873 0.45266 0.45387 Eigenvalues --- 0.46125 0.46625 0.47776 0.50829 0.54663 Eigenvalues --- 0.54788 0.55487 0.56652 0.57359 0.57649 Eigenvalues --- 0.57766 0.58094 0.58155 0.58260 0.62898 Eigenvalues --- 0.80632 0.97987 1.00050 7.03900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.29409609D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.26D-06 SmlDif= 1.00D-05 RMS Error= 0.1013993611D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39773 0.02721 -0.98413 0.34145 0.21774 Iteration 1 RMS(Cart)= 0.00364316 RMS(Int)= 0.00002403 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00002238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002238 ITry= 1 IFail=0 DXMaxC= 2.54D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52869 -0.00007 -0.00007 -0.00006 -0.00013 2.52856 R2 2.59667 -0.00002 -0.00001 0.00011 0.00010 2.59678 R3 2.84894 0.00001 0.00021 0.00011 0.00033 2.84927 R4 2.90809 0.00003 0.00008 0.00001 0.00009 2.90818 R5 2.05620 0.00004 0.00003 0.00005 0.00008 2.05629 R6 2.69249 -0.00019 -0.00078 -0.00007 -0.00085 2.69164 R7 2.70000 0.00008 0.00091 0.00001 0.00091 2.70091 R8 2.90595 0.00008 0.00005 0.00009 0.00014 2.90609 R9 2.07170 0.00002 0.00004 0.00003 0.00007 2.07177 R10 2.67062 0.00000 -0.00011 -0.00002 -0.00014 2.67048 R11 2.85632 0.00001 0.00012 0.00008 0.00019 2.85651 R12 2.08465 0.00003 0.00014 0.00002 0.00016 2.08481 R13 2.68869 -0.00010 -0.00055 -0.00003 -0.00058 2.68811 R14 2.05432 0.00001 0.00001 0.00003 0.00003 2.05435 R15 2.71340 -0.00011 0.00021 -0.00013 0.00008 2.71348 R16 1.84160 0.00001 0.00005 0.00001 0.00006 1.84166 R17 1.83297 -0.00002 -0.00002 -0.00003 -0.00005 1.83292 R18 2.50308 0.00002 0.00000 0.00002 0.00002 2.50310 R19 2.31139 0.00006 -0.00004 -0.00001 -0.00005 2.31134 R20 2.73726 -0.00003 -0.00018 0.00002 -0.00016 2.73710 R21 2.06524 -0.00001 0.00002 -0.00001 0.00001 2.06525 R22 2.06126 0.00002 0.00005 0.00002 0.00007 2.06133 R23 2.05806 0.00000 0.00000 0.00001 0.00000 2.05806 R24 2.89290 -0.00011 -0.00006 -0.00012 -0.00018 2.89272 R25 2.07541 0.00002 -0.00013 0.00010 -0.00003 2.07538 R26 2.70697 0.00006 0.00037 0.00001 0.00039 2.70736 R27 2.88743 0.00000 -0.00009 0.00002 -0.00008 2.88736 R28 2.89212 0.00012 -0.00007 0.00010 0.00004 2.89215 R29 2.07539 0.00001 0.00003 0.00005 0.00008 2.07547 R30 2.72200 -0.00009 -0.00047 -0.00012 -0.00058 2.72143 R31 2.64418 0.00010 0.00026 0.00002 0.00029 2.64447 R32 2.93058 -0.00003 0.00018 -0.00007 0.00011 2.93070 R33 2.07378 0.00003 0.00004 0.00003 0.00007 2.07385 R34 2.67672 0.00002 0.00011 -0.00006 0.00005 2.67677 R35 2.94046 0.00015 0.00057 0.00005 0.00062 2.94107 R36 2.07496 0.00000 -0.00001 0.00001 0.00000 2.07496 R37 2.68014 0.00007 -0.00014 0.00015 0.00000 2.68014 R38 2.06045 0.00004 0.00005 0.00007 0.00011 2.06057 R39 2.70277 0.00004 0.00038 -0.00009 0.00029 2.70306 R40 1.85117 0.00002 0.00006 0.00000 0.00005 1.85123 R41 1.83303 0.00001 0.00001 -0.00001 0.00000 1.83303 R42 2.53386 0.00004 -0.00007 -0.00011 -0.00018 2.53367 R43 2.29611 0.00006 0.00001 0.00006 0.00007 2.29618 R44 6.97487 0.00003 0.00056 0.00118 0.00176 6.97663 R45 2.74122 -0.00003 0.00018 -0.00012 0.00005 2.74128 R46 5.89959 0.00004 0.00598 0.00473 0.01062 5.91022 R47 2.05837 0.00001 0.00003 -0.00003 0.00000 2.05838 R48 2.06217 -0.00001 -0.00007 -0.00001 -0.00008 2.06209 R49 2.06490 0.00002 -0.00002 0.00009 0.00007 2.06497 R50 7.60411 0.00001 0.00556 0.00489 0.01050 7.61461 R51 2.93895 0.00000 -0.00026 0.00000 -0.00025 2.93870 R52 2.07016 0.00000 0.00001 -0.00001 0.00000 2.07016 R53 2.68525 0.00005 -0.00006 0.00005 -0.00002 2.68523 R54 2.88828 0.00005 0.00020 0.00002 0.00023 2.88850 R55 2.90017 0.00004 0.00032 0.00001 0.00033 2.90050 R56 2.06700 0.00003 0.00001 0.00003 0.00004 2.06705 R57 2.68120 0.00005 0.00025 0.00004 0.00029 2.68148 R58 2.67215 -0.00004 -0.00018 -0.00001 -0.00019 2.67196 R59 2.89720 0.00007 -0.00005 0.00025 0.00020 2.89740 R60 2.06478 0.00002 0.00001 0.00003 0.00004 2.06482 R61 2.67798 0.00001 -0.00015 0.00004 -0.00011 2.67788 R62 2.89728 -0.00002 -0.00003 -0.00002 -0.00005 2.89723 R63 2.08013 0.00001 0.00002 0.00001 0.00004 2.08016 R64 2.68675 -0.00002 0.00002 -0.00003 -0.00001 2.68675 R65 2.06576 0.00004 0.00005 0.00004 0.00009 2.06585 R66 1.83437 -0.00001 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0.00171 1.19860 D89 -3.03102 0.00005 0.00081 0.00043 0.00125 -3.02977 D90 -1.01190 0.00000 0.00072 0.00045 0.00118 -1.01072 D91 0.61713 0.00005 0.00136 -0.00017 0.00119 0.61832 D92 2.65750 0.00004 0.00167 -0.00023 0.00145 2.65894 D93 -1.49645 0.00000 0.00124 -0.00009 0.00115 -1.49530 D94 2.65086 0.00004 0.00170 -0.00031 0.00139 2.65225 D95 -1.59195 0.00003 0.00202 -0.00037 0.00165 -1.59031 D96 0.53729 -0.00001 0.00158 -0.00023 0.00135 0.53863 D97 -1.51989 -0.00001 0.00113 -0.00024 0.00089 -1.51900 D98 0.52048 -0.00003 0.00144 -0.00030 0.00115 0.52162 D99 2.64972 -0.00006 0.00101 -0.00016 0.00085 2.65057 D100 1.52899 0.00005 -0.00144 0.00013 -0.00131 1.52768 D101 -2.66156 0.00003 -0.00156 0.00014 -0.00142 -2.66298 D102 -0.57781 -0.00002 -0.00227 0.00014 -0.00213 -0.57994 D103 -1.60958 0.00016 -0.00100 0.00012 -0.00088 -1.61046 D104 0.40240 -0.00006 -0.00127 0.00024 -0.00102 0.40137 D105 2.51340 0.00001 -0.00116 0.00007 -0.00108 2.51231 D106 2.64743 0.00012 -0.00119 -0.00007 -0.00125 2.64618 D107 -1.62377 -0.00010 -0.00145 0.00006 -0.00139 -1.62517 D108 0.48723 -0.00002 -0.00134 -0.00011 -0.00146 0.48577 D109 0.54688 0.00011 -0.00140 0.00005 -0.00135 0.54553 D110 2.55886 -0.00012 -0.00167 0.00017 -0.00149 2.55737 D111 -1.61332 -0.00004 -0.00155 0.00000 -0.00155 -1.61488 D112 -1.30975 -0.00001 0.00022 -0.00009 0.00013 -1.30962 D113 2.81136 0.00004 0.00037 -0.00003 0.00034 2.81170 D114 0.76045 0.00000 -0.00014 0.00020 0.00006 0.76050 D115 2.26442 0.00000 -0.00053 -0.00053 -0.00105 2.26337 D116 -2.00720 -0.00001 -0.00056 -0.00045 -0.00100 -2.00819 D117 0.14127 0.00001 -0.00075 -0.00041 -0.00115 0.14011 D118 3.02139 -0.00001 0.00054 0.00011 0.00066 3.02205 D119 -0.09517 0.00000 0.00030 0.00057 0.00092 -0.09424 D120 2.70199 -0.00001 -0.00090 -0.00056 -0.00146 2.70053 D121 1.26476 0.00002 0.00194 0.00081 0.00276 1.26752 D122 1.35495 0.00002 0.00243 0.00102 0.00347 1.35841 D123 -1.39158 -0.00003 -0.00220 -0.00137 -0.00363 -1.39521 D124 -2.82881 0.00000 0.00064 0.00000 0.00059 -2.82822 D125 -2.73863 0.00000 0.00113 0.00021 0.00130 -2.73733 D126 -3.03051 -0.00001 0.00386 0.00162 0.00548 -3.02503 D127 -0.94434 0.00001 0.00404 0.00203 0.00620 -0.93814 D128 1.16166 0.00000 0.00438 0.00185 0.00624 1.16791 D129 -2.60125 0.00000 0.00439 0.00193 0.00637 -2.59488 D130 -0.98543 0.00000 0.00619 0.00266 0.00892 -0.97651 D131 -0.76108 -0.00001 0.00640 0.00267 0.00912 -0.75196 D132 -0.45793 0.00001 0.01414 0.00743 0.02152 -0.43641 D133 1.15789 0.00001 0.01594 0.00816 0.02407 1.18196 D134 1.38224 0.00001 0.01615 0.00817 0.02428 1.40651 D135 1.72892 0.00002 0.00453 0.00206 0.00656 1.73548 D136 -2.93844 0.00001 0.00633 0.00280 0.00911 -2.92934 D137 -2.71410 0.00001 0.00654 0.00280 0.00931 -2.70478 D138 3.09167 0.00001 -0.00084 -0.00023 -0.00107 3.09060 D139 1.02957 0.00000 -0.00054 -0.00021 -0.00075 1.02882 D140 -1.07130 0.00000 -0.00089 -0.00020 -0.00108 -1.07238 D141 1.00012 0.00000 -0.00076 -0.00022 -0.00097 0.99915 D142 -1.06197 -0.00001 -0.00045 -0.00020 -0.00065 -1.06262 D143 3.12035 -0.00001 -0.00080 -0.00019 -0.00099 3.11936 D144 -1.07532 0.00001 -0.00100 -0.00010 -0.00109 -1.07641 D145 -3.13741 0.00001 -0.00070 -0.00008 -0.00077 -3.13819 D146 1.04490 0.00000 -0.00104 -0.00007 -0.00111 1.04380 D147 1.07414 0.00002 0.00063 0.00041 0.00104 1.07518 D148 -1.00112 0.00001 0.00056 0.00044 0.00101 -1.00011 D149 -3.09024 0.00002 0.00094 0.00023 0.00117 -3.08907 D150 -1.54995 -0.00002 -0.00033 -0.00036 -0.00069 -1.55063 D151 1.54211 -0.00001 -0.00023 -0.00027 -0.00049 1.54162 D152 0.79796 0.00003 0.00051 0.00029 0.00080 0.79875 D153 0.54012 -0.00001 -0.00015 -0.00032 -0.00047 0.53965 D154 -2.65101 -0.00001 -0.00005 -0.00023 -0.00027 -2.65128 D155 2.88802 0.00004 0.00069 0.00033 0.00102 2.88904 D156 2.61818 -0.00002 -0.00035 -0.00018 -0.00052 2.61766 D157 -0.57294 -0.00001 -0.00025 -0.00008 -0.00033 -0.57327 D158 -1.31710 0.00003 0.00049 0.00047 0.00096 -1.31614 D159 2.93112 -0.00001 0.00002 -0.00067 -0.00065 2.93046 D160 0.85998 -0.00001 0.00025 -0.00082 -0.00058 0.85940 D161 -1.19958 0.00000 0.00059 -0.00083 -0.00024 -1.19983 D162 0.90597 -0.00001 0.00005 -0.00057 -0.00052 0.90545 D163 -1.16517 -0.00001 0.00028 -0.00072 -0.00044 -1.16561 D164 3.05846 0.00000 0.00062 -0.00073 -0.00011 3.05834 D165 -1.24002 0.00000 0.00024 -0.00085 -0.00060 -1.24062 D166 2.97203 0.00000 0.00047 -0.00100 -0.00053 2.97150 D167 0.91247 0.00001 0.00081 -0.00101 -0.00019 0.91227 D168 -0.97636 0.00000 -0.00047 -0.00004 -0.00052 -0.97688 D169 -3.07094 0.00000 -0.00030 -0.00002 -0.00033 -3.07127 D170 1.10233 0.00002 -0.00049 0.00023 -0.00025 1.10207 D171 -2.85434 -0.00001 0.00058 0.00027 0.00086 -2.85348 D172 -0.74459 0.00002 0.00060 0.00024 0.00084 -0.74375 D173 1.29588 0.00001 0.00072 0.00003 0.00076 1.29664 D174 -0.96827 0.00000 0.00040 0.00073 0.00114 -0.96713 D175 1.09194 0.00000 0.00040 0.00098 0.00138 1.09332 D176 -3.09701 0.00000 0.00059 0.00095 0.00154 -3.09546 D177 1.10582 0.00000 0.00029 0.00085 0.00115 1.10697 D178 -3.11715 0.00000 0.00029 0.00110 0.00139 -3.11576 D179 -1.02291 0.00001 0.00048 0.00107 0.00155 -1.02136 D180 3.13829 0.00000 0.00025 0.00083 0.00108 3.13937 D181 -1.08468 0.00001 0.00025 0.00108 0.00133 -1.08336 D182 1.00956 0.00001 0.00044 0.00104 0.00148 1.01104 D183 -0.72656 -0.00002 -0.00261 -0.00028 -0.00289 -0.72945 D184 1.42909 -0.00002 -0.00230 -0.00024 -0.00254 1.42655 D185 -2.80481 -0.00002 -0.00237 -0.00026 -0.00263 -2.80744 D186 -1.02076 0.00001 0.00021 -0.00050 -0.00029 -1.02105 D187 1.01931 0.00000 -0.00012 -0.00036 -0.00048 1.01883 D188 3.11837 0.00000 0.00044 -0.00053 -0.00008 3.11829 D189 -3.09321 -0.00001 -0.00002 -0.00076 -0.00077 -3.09398 D190 -1.05314 -0.00002 -0.00034 -0.00062 -0.00097 -1.05410 D191 1.04592 -0.00002 0.00022 -0.00079 -0.00056 1.04536 D192 1.10161 0.00001 0.00029 -0.00067 -0.00038 1.10123 D193 -3.14151 0.00000 -0.00004 -0.00053 -0.00057 3.14111 D194 -1.04245 0.00000 0.00052 -0.00069 -0.00017 -1.04262 D195 -0.74954 0.00001 0.00027 0.00067 0.00094 -0.74859 D196 -2.87392 0.00000 0.00038 0.00065 0.00103 -2.87289 D197 1.33881 0.00002 0.00069 0.00070 0.00139 1.34020 D198 -0.14536 -0.00001 -0.00105 -0.00004 -0.00109 -0.14646 D199 3.04383 -0.00001 -0.00114 -0.00013 -0.00128 3.04255 D200 -2.60995 -0.00004 -0.00094 -0.00030 -0.00123 -2.61118 D201 -1.68755 -0.00001 -0.00086 -0.00077 -0.00162 -1.68918 D202 -2.00402 -0.00002 -0.00047 -0.00062 -0.00112 -2.00513 D203 -2.30848 -0.00002 -0.00060 -0.00046 -0.00104 -2.30952 D204 0.75041 -0.00001 -0.00062 -0.00035 -0.00096 0.74945 D205 0.43394 -0.00002 -0.00023 -0.00019 -0.00045 0.43349 D206 0.12947 -0.00002 -0.00036 -0.00003 -0.00037 0.12911 D207 -1.07786 0.00001 -0.00038 0.00051 0.00013 -1.07773 D208 1.08359 0.00001 -0.00032 0.00052 0.00020 1.08379 D209 -3.13600 0.00000 -0.00037 0.00048 0.00011 -3.13589 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.025421 0.001800 NO RMS Displacement 0.003642 0.001200 NO Predicted change in Energy=-1.928883D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:16:29 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730106 -0.038475 1.677242 2 6 0 -3.336262 -1.461525 -0.153795 3 6 0 -4.488609 -0.780866 -0.913494 4 6 0 -4.676346 0.692574 -0.515169 5 6 0 -4.249237 0.931068 0.915089 6 1 0 -5.404798 -1.304322 -0.615930 7 1 0 -4.052671 1.314033 -1.179961 8 1 0 -4.385335 1.920996 1.343270 9 1 0 -3.319199 -2.531921 -0.348756 10 8 0 -3.495716 -1.324973 1.255001 11 8 0 -2.058600 -0.892015 -0.447088 12 8 0 -4.352520 -0.974551 -2.306685 13 1 0 -3.772645 -0.282379 -2.673314 14 8 0 -6.051581 0.993934 -0.718570 15 1 0 -6.168727 1.956740 -0.710319 16 6 0 -3.212307 0.205196 3.072186 17 8 0 -3.677503 -0.505779 4.088370 18 8 0 -2.338613 1.041150 3.256123 19 6 0 -4.782034 -1.427538 3.920235 20 1 0 -5.575855 -0.974888 3.320779 21 1 0 -4.430429 -2.348919 3.454092 22 1 0 -5.141489 -1.622394 4.929651 23 6 0 -0.379950 -0.261176 -1.936947 24 6 0 0.948851 -1.056471 -0.044918 25 6 0 0.961217 -2.350199 -0.862492 26 6 0 -0.496747 -2.681370 -1.274590 27 6 0 -1.332658 -1.403501 -1.575464 28 1 0 0.231599 -0.556647 -2.799988 29 1 0 1.330067 -3.151237 -0.209306 30 1 0 -0.424091 -3.252070 -2.209832 31 1 0 -2.021205 -1.598357 -2.398214 32 1 0 0.273703 -1.221207 0.805542 33 8 0 0.467602 0.053840 -0.825651 34 8 0 2.148927 -0.661081 0.556568 35 8 0 1.747192 -2.242846 -2.036013 36 1 0 2.664241 -2.477189 -1.783479 37 8 0 -1.177497 -3.410192 -0.266180 38 1 0 -0.852764 -4.324145 -0.277867 39 6 0 -1.180135 0.977044 -2.338277 40 8 0 -0.704132 2.116986 -1.817128 41 8 0 -2.139180 0.924311 -3.082516 42 6 0 -1.331343 3.336985 -2.288838 43 1 0 -0.741612 4.144180 -1.856277 44 1 0 -1.304940 3.374276 -3.379091 45 1 0 -2.369675 3.386041 -1.951890 46 6 0 3.752149 1.136781 0.309228 47 6 0 5.188104 0.097063 1.903075 48 6 0 4.861153 -1.294836 1.344890 49 6 0 4.422543 -1.193241 -0.120757 50 6 0 3.243935 -0.221545 -0.252011 51 1 0 4.622916 1.440936 -0.281816 52 1 0 4.035444 -1.717388 1.922433 53 1 0 5.256812 -0.793164 -0.717111 54 1 0 2.934247 -0.119956 -1.295497 55 1 0 5.294034 0.068999 2.991406 56 8 0 4.127111 1.011035 1.674045 57 8 0 6.393666 0.495125 1.280669 58 1 0 6.777988 1.233583 1.779910 59 8 0 5.948618 -2.195317 1.465899 60 1 0 6.750821 -1.695718 1.228325 61 8 0 4.063992 -2.479461 -0.609114 62 1 0 4.741182 -3.098181 -0.278931 63 6 0 2.661550 2.205602 0.241273 64 8 0 2.550826 2.949694 -0.870648 65 8 0 1.858683 2.374219 1.135203 66 6 0 3.513243 2.918815 -1.941523 67 1 0 4.498355 3.244432 -1.595398 68 1 0 3.576743 1.927453 -2.398781 69 1 0 3.139482 3.629893 -2.678008 70 19 0 -0.612720 1.571034 1.261048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386714 0.0581561 0.0566823 Leave Link 202 at Thu Oct 23 00:16:29 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.1582837093 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= 70 NActive= 70 NUniq= 70 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 00:16:30 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:16:31 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:16:31 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000230 -0.001060 0.000349 Rot= 1.000000 -0.000070 -0.000030 -0.000045 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= -2771.81915950473 Leave Link 401 at Thu Oct 23 00:16:43 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00136418713 DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00136418713 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.12D-03 OVMax= 1.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -2772.00143095561 Delta-E= -0.000066768478 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143095561 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-07 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-01 0.106D+01 Coeff: -0.625D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=1.90D-04 DE=-6.68D-05 OVMax= 3.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.07D+00 E= -2772.00143098187 Delta-E= -0.000000026263 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143098187 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 6.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-01 0.652D+00 0.398D+00 Coeff: -0.499D-01 0.652D+00 0.398D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.58D-04 DE=-2.63D-08 OVMax= 2.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.72D-07 CP: 1.00D+00 1.09D+00 4.77D-01 E= -2772.00143188664 Delta-E= -0.000000904762 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143188664 IErMin= 4 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 6.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.219D+00 0.231D+00 0.568D+00 Coeff: -0.186D-01 0.219D+00 0.231D+00 0.568D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=4.76D-05 DE=-9.05D-07 OVMax= 7.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.09D+00 5.19D-01 7.01D-01 E= -2772.00143194233 Delta-E= -0.000000055694 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143194233 IErMin= 5 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.688D-01 0.104D+00 0.357D+00 0.477D+00 Coeff: -0.635D-02 0.688D-01 0.104D+00 0.357D+00 0.477D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.41D-05 DE=-5.57D-08 OVMax= 1.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 1.00D+00 1.09D+00 5.33D-01 7.66D-01 6.22D-01 E= -2772.00143195302 Delta-E= -0.000000010685 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143195302 IErMin= 6 ErrMin= 5.44D-07 ErrMax= 5.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-10 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-03 0.124D-02 0.173D-01 0.880D-01 0.208D+00 0.686D+00 Coeff: -0.439D-03 0.124D-02 0.173D-01 0.880D-01 0.208D+00 0.686D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=2.86D-06 DE=-1.07D-08 OVMax= 4.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.09D+00 5.37D-01 7.75D-01 6.65D-01 CP: 7.47D-01 E= -2772.00143195352 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00143195352 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.679D-02-0.123D-02 0.126D-01 0.664D-01 0.384D+00 Coeff-Com: 0.544D+00 Coeff: 0.420D-03-0.679D-02-0.123D-02 0.126D-01 0.664D-01 0.384D+00 Coeff: 0.544D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.36D-06 DE=-5.02D-10 OVMax= 2.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.86D-09 CP: 1.00D+00 1.09D+00 5.37D-01 7.79D-01 6.75D-01 CP: 8.14D-01 6.39D-01 E= -2772.00143195388 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00143195388 IErMin= 8 ErrMin= 4.50D-08 ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.359D-02-0.174D-02 0.817D-03 0.200D-01 0.154D+00 Coeff-Com: 0.283D+00 0.547D+00 Coeff: 0.245D-03-0.359D-02-0.174D-02 0.817D-03 0.200D-01 0.154D+00 Coeff: 0.283D+00 0.547D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=4.98D-07 DE=-3.60D-10 OVMax= 9.91D-07 SCF Done: E(RB3LYP) = -2772.00143195 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0072 KE= 2.752220194201D+03 PE=-1.846653239316D+04 EE= 6.949152483297D+03 Leave Link 502 at Thu Oct 23 00:18:58 2014, MaxMem= 1048576000 cpu: 1076.5 (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 00:18:59 2014, MaxMem= 1048576000 cpu: 3.6 (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 00:18:59 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 00:19:54 2014, MaxMem= 1048576000 cpu: 437.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68875566D+00 1.21632194D+00-1.04896513D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081068 0.000134795 -0.000052160 2 6 0.000044547 -0.000005459 -0.000002856 3 6 -0.000004805 0.000010334 0.000030936 4 6 0.000025639 -0.000010523 -0.000046752 5 6 -0.000001210 -0.000040329 0.000026865 6 1 -0.000018560 0.000019018 -0.000008999 7 1 -0.000006059 0.000018377 0.000013094 8 1 -0.000004964 0.000005921 -0.000008520 9 1 -0.000019911 -0.000007473 -0.000005295 10 8 0.000039744 0.000002845 0.000020118 11 8 -0.000002507 -0.000061043 -0.000093199 12 8 0.000040672 -0.000049684 -0.000023226 13 1 -0.000018976 0.000013808 -0.000007386 14 8 -0.000014669 0.000012354 0.000047325 15 1 0.000005313 -0.000010767 -0.000050736 16 6 0.000029394 -0.000026951 0.000012910 17 8 0.000015060 -0.000023623 -0.000005134 18 8 0.000053132 -0.000006941 -0.000070812 19 6 -0.000027184 0.000037426 -0.000007278 20 1 0.000006687 -0.000006290 -0.000012629 21 1 0.000009176 -0.000006040 0.000005295 22 1 -0.000007468 0.000008828 -0.000000893 23 6 -0.000034976 -0.000074564 0.000047950 24 6 -0.000050814 0.000022777 -0.000030855 25 6 -0.000031498 -0.000021869 -0.000022054 26 6 0.000135221 0.000003360 -0.000057098 27 6 -0.000062629 0.000080600 0.000083888 28 1 0.000006750 0.000007707 -0.000012770 29 1 0.000001207 0.000007747 0.000021709 30 1 -0.000029000 -0.000000939 0.000008472 31 1 0.000009164 -0.000008923 -0.000017333 32 1 0.000008947 -0.000005241 0.000010955 33 8 0.000035893 0.000015154 0.000007318 34 8 0.000071646 0.000014848 -0.000005209 35 8 0.000008647 -0.000004731 0.000012496 36 1 -0.000003090 -0.000009432 0.000001612 37 8 -0.000051736 -0.000045112 0.000062562 38 1 0.000017149 -0.000001156 0.000001508 39 6 0.000019901 0.000045363 0.000025066 40 8 -0.000042195 0.000053627 0.000002590 41 8 0.000005959 -0.000047765 -0.000073809 42 6 0.000093724 -0.000006808 0.000005527 43 1 -0.000001781 -0.000006646 -0.000004992 44 1 -0.000015334 -0.000029754 -0.000004703 45 1 -0.000026841 0.000015587 -0.000023029 46 6 0.000024676 0.000032646 -0.000045964 47 6 0.000038495 -0.000012220 0.000028386 48 6 0.000011464 0.000050340 0.000019263 49 6 -0.000027671 0.000036754 0.000000113 50 6 -0.000066956 -0.000053966 0.000035842 51 1 0.000002188 -0.000013192 0.000004502 52 1 -0.000009584 -0.000001962 0.000002871 53 1 0.000005038 0.000004896 0.000002084 54 1 0.000007286 0.000019021 -0.000012520 55 1 -0.000008061 0.000008562 0.000013859 56 8 0.000001466 0.000004241 0.000028711 57 8 -0.000029636 0.000008665 -0.000015074 58 1 -0.000005477 -0.000008561 0.000003982 59 8 -0.000005524 -0.000020563 0.000011088 60 1 -0.000003057 0.000001417 0.000006701 61 8 0.000007673 -0.000018890 -0.000002781 62 1 0.000011936 -0.000009939 0.000013093 63 6 -0.000042732 0.000034644 -0.000004375 64 8 -0.000008619 -0.000047612 -0.000000354 65 8 -0.000061393 -0.000021437 -0.000068685 66 6 0.000034672 0.000021319 -0.000003829 67 1 -0.000002536 -0.000009608 0.000001105 68 1 -0.000006706 -0.000008654 -0.000002216 69 1 0.000000959 -0.000001280 -0.000000273 70 19 0.000005801 -0.000007034 0.000183999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183999 RMS 0.000034567 Leave Link 716 at Thu Oct 23 00:19:54 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 0.000598876 RMS 0.000046312 Search for a local minimum. Step number 35 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46312D-04 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 28 29 30 31 32 33 34 35 DE= -3.31D-06 DEPred=-1.93D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 1.1031D+00 1.6516D-01 Trust test= 1.72D+00 RLast= 5.51D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 ITU= 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00180 0.00270 0.00380 0.00493 Eigenvalues --- 0.00536 0.00596 0.00678 0.00841 0.00910 Eigenvalues --- 0.01099 0.01313 0.01362 0.01401 0.01507 Eigenvalues --- 0.01520 0.01546 0.01558 0.01588 0.01620 Eigenvalues --- 0.01685 0.01718 0.01757 0.01940 0.02032 Eigenvalues --- 0.02117 0.02166 0.02327 0.02348 0.02577 Eigenvalues --- 0.02706 0.02931 0.03030 0.03213 0.03432 Eigenvalues --- 0.03600 0.03661 0.03806 0.03959 0.04169 Eigenvalues --- 0.04206 0.04348 0.04499 0.04541 0.04639 Eigenvalues --- 0.04752 0.04857 0.04950 0.05000 0.05098 Eigenvalues --- 0.05178 0.05288 0.05362 0.05460 0.05556 Eigenvalues --- 0.05646 0.05882 0.05958 0.06105 0.06130 Eigenvalues --- 0.06360 0.06533 0.06671 0.06787 0.06940 Eigenvalues --- 0.06983 0.07131 0.07186 0.07276 0.07419 Eigenvalues --- 0.07551 0.07732 0.07884 0.08705 0.08922 Eigenvalues --- 0.09118 0.09286 0.09726 0.09927 0.10081 Eigenvalues --- 0.10147 0.10321 0.10496 0.10814 0.10842 Eigenvalues --- 0.10901 0.11471 0.11875 0.12804 0.13402 Eigenvalues --- 0.13444 0.14106 0.15221 0.15363 0.15692 Eigenvalues --- 0.15915 0.15981 0.15991 0.15999 0.16002 Eigenvalues --- 0.16009 0.16013 0.16021 0.16032 0.16088 Eigenvalues --- 0.16210 0.16222 0.16660 0.16929 0.17308 Eigenvalues --- 0.17675 0.18179 0.18367 0.19140 0.19388 Eigenvalues --- 0.19742 0.20107 0.20440 0.20608 0.20977 Eigenvalues --- 0.21203 0.21884 0.22821 0.23110 0.23266 Eigenvalues --- 0.24130 0.24569 0.24845 0.25280 0.25451 Eigenvalues --- 0.25806 0.25957 0.26489 0.26799 0.26944 Eigenvalues --- 0.27282 0.27383 0.28484 0.28547 0.30013 Eigenvalues --- 0.31148 0.31248 0.31287 0.31409 0.31468 Eigenvalues --- 0.31600 0.31622 0.31764 0.31786 0.31816 Eigenvalues --- 0.31841 0.31983 0.32074 0.32104 0.32659 Eigenvalues --- 0.33345 0.33651 0.33894 0.34011 0.34050 Eigenvalues --- 0.34131 0.34146 0.34161 0.34215 0.34402 Eigenvalues --- 0.34411 0.34645 0.35179 0.36757 0.38141 Eigenvalues --- 0.39398 0.40202 0.40819 0.41817 0.42144 Eigenvalues --- 0.42607 0.43109 0.43648 0.43794 0.43865 Eigenvalues --- 0.43940 0.44367 0.44856 0.45220 0.45409 Eigenvalues --- 0.45986 0.46555 0.47915 0.50865 0.54510 Eigenvalues --- 0.54835 0.55485 0.56684 0.57381 0.57654 Eigenvalues --- 0.57784 0.58119 0.58141 0.58282 0.62873 Eigenvalues --- 0.80654 0.98007 0.99995 6.82443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.37496360D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.17D-06 SmlDif= 1.00D-05 RMS Error= 0.6725933498D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.13595 0.13528 -0.45980 -0.01659 0.20517 Iteration 1 RMS(Cart)= 0.00157011 RMS(Int)= 0.00002298 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002294 ITry= 1 IFail=0 DXMaxC= 1.26D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52856 -0.00004 -0.00008 -0.00005 -0.00013 2.52843 R2 2.59678 0.00000 0.00003 0.00009 0.00012 2.59690 R3 2.84927 -0.00003 0.00014 0.00003 0.00018 2.84944 R4 2.90818 0.00001 0.00003 0.00001 0.00004 2.90822 R5 2.05629 0.00001 0.00005 -0.00001 0.00004 2.05633 R6 2.69164 -0.00006 -0.00040 -0.00001 -0.00041 2.69122 R7 2.70091 -0.00011 0.00035 -0.00003 0.00032 2.70123 R8 2.90609 0.00001 0.00011 -0.00002 0.00008 2.90617 R9 2.07177 0.00000 0.00003 0.00000 0.00003 2.07180 R10 2.67048 0.00003 0.00001 0.00001 0.00002 2.67050 R11 2.85651 0.00000 0.00009 0.00005 0.00014 2.85666 R12 2.08481 0.00000 0.00008 -0.00004 0.00004 2.08485 R13 2.68811 0.00001 -0.00026 0.00003 -0.00023 2.68788 R14 2.05435 0.00000 0.00000 0.00001 0.00001 2.05436 R15 2.71348 -0.00018 -0.00006 -0.00015 -0.00021 2.71327 R16 1.84166 0.00000 0.00002 0.00002 0.00004 1.84170 R17 1.83292 -0.00001 -0.00002 -0.00001 -0.00003 1.83289 R18 2.50310 0.00000 -0.00001 0.00000 -0.00001 2.50309 R19 2.31134 0.00002 -0.00001 -0.00002 -0.00003 2.31131 R20 2.73710 0.00000 -0.00009 0.00002 -0.00007 2.73703 R21 2.06525 -0.00001 -0.00001 -0.00002 -0.00002 2.06523 R22 2.06133 0.00001 0.00004 0.00001 0.00005 2.06138 R23 2.05806 0.00000 0.00001 0.00000 0.00001 2.05807 R24 2.89272 -0.00008 -0.00008 -0.00005 -0.00013 2.89259 R25 2.07538 0.00001 -0.00006 0.00003 -0.00004 2.07534 R26 2.70736 -0.00002 0.00021 -0.00002 0.00020 2.70756 R27 2.88736 0.00001 -0.00005 0.00001 -0.00004 2.88732 R28 2.89215 0.00005 0.00000 0.00002 0.00002 2.89217 R29 2.07547 0.00000 0.00001 0.00001 0.00002 2.07549 R30 2.72143 -0.00003 -0.00020 -0.00007 -0.00027 2.72115 R31 2.64447 0.00002 0.00019 0.00000 0.00020 2.64467 R32 2.93070 -0.00001 0.00001 -0.00009 -0.00008 2.93062 R33 2.07385 0.00000 0.00001 0.00001 0.00002 2.07387 R34 2.67677 0.00000 0.00005 -0.00002 0.00003 2.67680 R35 2.94107 0.00005 0.00041 0.00004 0.00045 2.94153 R36 2.07496 -0.00001 -0.00003 -0.00002 -0.00004 2.07492 R37 2.68014 0.00008 0.00007 0.00010 0.00017 2.68031 R38 2.06057 0.00001 0.00006 -0.00001 0.00005 2.06062 R39 2.70306 -0.00006 0.00013 -0.00014 0.00000 2.70306 R40 1.85123 0.00000 0.00001 0.00001 0.00002 1.85125 R41 1.83303 0.00001 0.00001 0.00001 0.00002 1.83305 R42 2.53367 0.00002 0.00002 -0.00005 -0.00003 2.53364 R43 2.29618 0.00004 0.00002 0.00004 0.00006 2.29624 R44 6.97663 0.00006 0.00039 0.00180 0.00219 6.97881 R45 2.74128 -0.00004 0.00002 -0.00005 -0.00004 2.74123 R46 5.91022 0.00004 -0.00135 0.00397 0.00254 5.91276 R47 2.05838 0.00000 0.00001 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-0.00037 0.00018 -0.00019 3.11917 D144 -1.07641 0.00000 -0.00029 0.00001 -0.00028 -1.07669 D145 -3.13819 0.00001 -0.00023 0.00010 -0.00012 -3.13831 D146 1.04380 0.00001 -0.00033 0.00012 -0.00021 1.04359 D147 1.07518 -0.00001 0.00037 -0.00017 0.00020 1.07538 D148 -1.00011 0.00000 0.00029 -0.00013 0.00016 -0.99995 D149 -3.08907 0.00000 0.00030 -0.00020 0.00010 -3.08898 D150 -1.55063 0.00000 0.00014 -0.00017 -0.00004 -1.55067 D151 1.54162 -0.00001 -0.00015 -0.00021 -0.00036 1.54126 D152 0.79875 0.00002 0.00008 0.00033 0.00040 0.79915 D153 0.53965 -0.00001 0.00025 -0.00029 -0.00004 0.53961 D154 -2.65128 -0.00001 -0.00004 -0.00032 -0.00036 -2.65164 D155 2.88904 0.00002 0.00019 0.00021 0.00040 2.88944 D156 2.61766 0.00000 0.00023 -0.00024 -0.00001 2.61765 D157 -0.57327 -0.00001 -0.00005 -0.00027 -0.00033 -0.57360 D158 -1.31614 0.00002 0.00017 0.00026 0.00043 -1.31571 D159 2.93046 0.00000 -0.00002 0.00053 0.00051 2.93097 D160 0.85940 0.00000 0.00009 0.00061 0.00070 0.86010 D161 -1.19983 0.00000 0.00021 0.00057 0.00078 -1.19905 D162 0.90545 0.00000 0.00004 0.00048 0.00052 0.90597 D163 -1.16561 -0.00001 0.00016 0.00055 0.00071 -1.16490 D164 3.05834 -0.00001 0.00028 0.00052 0.00079 3.05914 D165 -1.24062 0.00002 0.00008 0.00073 0.00081 -1.23981 D166 2.97150 0.00001 0.00019 0.00080 0.00100 2.97250 D167 0.91227 0.00001 0.00031 0.00077 0.00108 0.91335 D168 -0.97688 0.00001 -0.00022 -0.00014 -0.00036 -0.97724 D169 -3.07127 0.00000 -0.00013 -0.00022 -0.00035 -3.07162 D170 1.10207 -0.00001 -0.00019 -0.00041 -0.00060 1.10148 D171 -2.85348 0.00000 0.00027 0.00013 0.00039 -2.85309 D172 -0.74375 0.00000 0.00031 0.00027 0.00059 -0.74317 D173 1.29664 0.00001 0.00036 0.00040 0.00076 1.29740 D174 -0.96713 -0.00001 0.00006 -0.00048 -0.00042 -0.96755 D175 1.09332 -0.00001 -0.00001 -0.00048 -0.00049 1.09283 D176 -3.09546 -0.00002 -0.00003 -0.00044 -0.00047 -3.09593 D177 1.10697 0.00000 0.00003 -0.00052 -0.00049 1.10648 D178 -3.11576 0.00000 -0.00003 -0.00052 -0.00056 -3.11632 D179 -1.02136 -0.00001 -0.00005 -0.00048 -0.00053 -1.02190 D180 3.13937 -0.00001 -0.00004 -0.00056 -0.00061 3.13876 D181 -1.08336 -0.00001 -0.00011 -0.00057 -0.00068 -1.08403 D182 1.01104 -0.00002 -0.00013 -0.00053 -0.00065 1.01039 D183 -0.72945 0.00000 -0.00137 0.00004 -0.00133 -0.73078 D184 1.42655 0.00000 -0.00122 0.00003 -0.00120 1.42536 D185 -2.80744 -0.00001 -0.00132 -0.00002 -0.00134 -2.80878 D186 -1.02105 0.00001 0.00021 0.00009 0.00031 -1.02074 D187 1.01883 0.00000 0.00002 0.00012 0.00014 1.01897 D188 3.11829 -0.00001 0.00010 0.00005 0.00015 3.11844 D189 -3.09398 0.00001 0.00013 0.00014 0.00027 -3.09371 D190 -1.05410 0.00000 -0.00007 0.00016 0.00010 -1.05401 D191 1.04536 -0.00001 0.00002 0.00009 0.00011 1.04546 D192 1.10123 0.00000 0.00026 0.00005 0.00032 1.10155 D193 3.14111 0.00000 0.00007 0.00008 0.00014 3.14125 D194 -1.04262 -0.00001 0.00015 0.00000 0.00016 -1.04246 D195 -0.74859 0.00000 0.00022 0.00019 0.00041 -0.74819 D196 -2.87289 0.00000 0.00019 0.00031 0.00050 -2.87239 D197 1.34020 -0.00001 0.00034 0.00021 0.00055 1.34075 D198 -0.14646 0.00000 -0.00116 -0.00016 -0.00132 -0.14778 D199 3.04255 0.00000 -0.00088 -0.00012 -0.00101 3.04154 D200 -2.61118 -0.00002 -0.00100 -0.00045 -0.00144 -2.61261 D201 -1.68918 -0.00001 -0.00007 -0.00056 -0.00062 -1.68980 D202 -2.00513 -0.00001 -0.00008 -0.00041 -0.00053 -2.00566 D203 -2.30952 -0.00001 -0.00014 -0.00029 -0.00041 -2.30993 D204 0.74945 0.00000 -0.00026 -0.00023 -0.00048 0.74896 D205 0.43349 -0.00001 -0.00027 -0.00008 -0.00039 0.43310 D206 0.12911 -0.00001 -0.00033 0.00004 -0.00027 0.12884 D207 -1.07773 0.00001 0.00035 0.00064 0.00099 -1.07675 D208 1.08379 0.00001 0.00040 0.00060 0.00100 1.08479 D209 -3.13589 0.00001 0.00034 0.00060 0.00094 -3.13494 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012600 0.001800 NO RMS Displacement 0.001570 0.001200 NO Predicted change in Energy=-9.294780D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:19:54 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730937 -0.038475 1.677676 2 6 0 -3.336561 -1.461318 -0.153386 3 6 0 -4.488606 -0.780329 -0.913293 4 6 0 -4.676193 0.693184 -0.514998 5 6 0 -4.250173 0.931108 0.915760 6 1 0 -5.405084 -1.303511 -0.616091 7 1 0 -4.051513 1.314559 -1.178956 8 1 0 -4.387045 1.920787 1.344281 9 1 0 -3.319750 -2.531685 -0.348648 10 8 0 -3.495827 -1.324838 1.255218 11 8 0 -2.058739 -0.891932 -0.447041 12 8 0 -4.352187 -0.974201 -2.306436 13 1 0 -3.771735 -0.282386 -2.672879 14 8 0 -6.050988 0.995190 -0.719580 15 1 0 -6.167425 1.958084 -0.713840 16 6 0 -3.213107 0.204006 3.072917 17 8 0 -3.680491 -0.506005 4.088762 18 8 0 -2.337731 1.038085 3.257268 19 6 0 -4.785590 -1.426798 3.919404 20 1 0 -5.577216 -0.974615 3.316722 21 1 0 -4.433549 -2.349490 3.456129 22 1 0 -5.148157 -1.619339 4.928155 23 6 0 -0.379647 -0.261820 -1.936304 24 6 0 0.949353 -1.057154 -0.044480 25 6 0 0.961430 -2.350933 -0.861998 26 6 0 -0.496708 -2.681997 -1.273412 27 6 0 -1.332535 -1.403920 -1.574880 28 1 0 0.232189 -0.557360 -2.799094 29 1 0 1.330326 -3.152052 -0.208918 30 1 0 -0.424807 -3.253533 -2.208174 31 1 0 -2.020677 -1.598933 -2.397967 32 1 0 0.274801 -1.222109 0.806423 33 8 0 0.467631 0.053158 -0.824652 34 8 0 2.149775 -0.661744 0.556545 35 8 0 1.747079 -2.243876 -2.035786 36 1 0 2.664259 -2.477864 -1.783350 37 8 0 -1.177012 -3.409983 -0.263972 38 1 0 -0.852125 -4.323900 -0.275093 39 6 0 -1.179554 0.976483 -2.337857 40 8 0 -0.703845 2.116307 -1.816221 41 8 0 -2.138171 0.923813 -3.082703 42 6 0 -1.330301 3.336559 -2.288206 43 1 0 -0.739262 4.143463 -1.856901 44 1 0 -1.305272 3.372565 -3.378516 45 1 0 -2.368176 3.387147 -1.949976 46 6 0 3.752002 1.136852 0.308856 47 6 0 5.189052 0.097410 1.901871 48 6 0 4.862109 -1.294486 1.343609 49 6 0 4.423198 -1.192723 -0.121952 50 6 0 3.244146 -0.221554 -0.252538 51 1 0 4.622487 1.441504 -0.282323 52 1 0 4.036423 -1.717131 1.921131 53 1 0 5.257079 -0.792028 -0.718456 54 1 0 2.933941 -0.119791 -1.295888 55 1 0 5.295726 0.069207 2.990137 56 8 0 4.127408 1.010937 1.673578 57 8 0 6.393820 0.496103 1.278486 58 1 0 6.778534 1.234339 1.777743 59 8 0 5.949506 -2.195033 1.464592 60 1 0 6.751587 -1.695776 1.225872 61 8 0 4.065225 -2.479015 -0.610646 62 1 0 4.742580 -3.097549 -0.280442 63 6 0 2.660841 2.205182 0.241341 64 8 0 2.549735 2.949304 -0.870509 65 8 0 1.857851 2.373062 1.135295 66 6 0 3.512835 2.920162 -1.940832 67 1 0 4.497452 3.246272 -1.593785 68 1 0 3.577399 1.929245 -2.398934 69 1 0 3.138919 3.631561 -2.676932 70 19 0 -0.612236 1.568527 1.262990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386969 0.0581502 0.0566756 Leave Link 202 at Thu Oct 23 00:19:54 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.1554894943 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= 70 NActive= 70 NUniq= 70 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 00:19:54 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:19:56 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:19:56 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.000060 -0.000482 0.000276 Rot= 1.000000 -0.000039 -0.000021 -0.000010 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 00:19:57 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00141819474 DIIS: error= 6.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00141819474 IErMin= 1 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=6.47D-04 OVMax= 7.05D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.27D-06 CP: 1.00D+00 E= -2772.00143309493 Delta-E= -0.000014900183 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143309493 IErMin= 2 ErrMin= 7.44D-06 ErrMax= 7.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.107D+01 Coeff: -0.682D-01 0.107D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=6.92D-05 DE=-1.49D-05 OVMax= 1.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.08D+00 E= -2772.00143319713 Delta-E= -0.000000102207 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143319713 IErMin= 2 ErrMin= 7.44D-06 ErrMax= 7.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.582D+00 0.464D+00 Coeff: -0.455D-01 0.582D+00 0.464D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=6.69D-05 DE=-1.02D-07 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 1.09D+00 5.38D-01 E= -2772.00143328743 Delta-E= -0.000000090293 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143328743 IErMin= 4 ErrMin= 3.52D-06 ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.189D+00 0.291D+00 0.537D+00 Coeff: -0.164D-01 0.189D+00 0.291D+00 0.537D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.76D-05 DE=-9.03D-08 OVMax= 4.47D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.09D+00 6.06D-01 6.91D-01 E= -2772.00143330117 Delta-E= -0.000000013741 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143330117 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.621D-01 0.138D+00 0.333D+00 0.473D+00 Coeff: -0.587D-02 0.621D-01 0.138D+00 0.333D+00 0.473D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=6.06D-06 DE=-1.37D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.45D-08 CP: 1.00D+00 1.09D+00 6.22D-01 7.36D-01 6.19D-01 E= -2772.00143330301 Delta-E= -0.000000001848 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143330301 IErMin= 6 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03-0.214D-02 0.207D-01 0.776D-01 0.233D+00 0.671D+00 Coeff: -0.162D-03-0.214D-02 0.207D-01 0.776D-01 0.233D+00 0.671D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.47D-06 DE=-1.85D-09 OVMax= 2.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.09D+00 6.27D-01 7.49D-01 6.74D-01 CP: 7.10D-01 E= -2772.00143330305 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00143330305 IErMin= 7 ErrMin= 8.96D-08 ErrMax= 8.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.707D-02-0.327D-03 0.153D-01 0.913D-01 0.384D+00 Coeff-Com: 0.517D+00 Coeff: 0.438D-03-0.707D-02-0.327D-03 0.153D-01 0.913D-01 0.384D+00 Coeff: 0.517D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=7.13D-07 DE=-3.64D-11 OVMax= 1.09D-06 SCF Done: E(RB3LYP) = -2772.00143330 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0072 KE= 2.752219505493D+03 PE=-1.846652973982D+04 EE= 6.949153311529D+03 Leave Link 502 at Thu Oct 23 00:21:55 2014, MaxMem= 1048576000 cpu: 942.4 (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 00:21:55 2014, MaxMem= 1048576000 cpu: 3.6 (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 00:21:55 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 00:22:50 2014, MaxMem= 1048576000 cpu: 436.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68860792D+00 1.21726119D+00-1.03464149D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015819 0.000053121 0.000006194 2 6 0.000093608 0.000006817 -0.000143871 3 6 -0.000036632 0.000003432 0.000021301 4 6 0.000107977 -0.000042407 -0.000026262 5 6 -0.000013331 0.000001897 0.000004582 6 1 -0.000007390 0.000017560 0.000005136 7 1 -0.000017814 0.000001368 0.000006852 8 1 0.000001515 0.000003600 -0.000008267 9 1 -0.000008631 -0.000000655 0.000010937 10 8 0.000024435 0.000018590 0.000049434 11 8 -0.000072494 -0.000087646 -0.000008621 12 8 0.000056173 -0.000011503 -0.000015468 13 1 -0.000031700 0.000004099 -0.000011178 14 8 -0.000063362 0.000013821 0.000033728 15 1 0.000008153 -0.000008514 -0.000042132 16 6 -0.000040178 0.000020622 -0.000019169 17 8 0.000049310 -0.000014908 -0.000001037 18 8 0.000034472 -0.000019848 -0.000045743 19 6 -0.000033146 0.000016291 -0.000011740 20 1 0.000005776 -0.000001358 -0.000010638 21 1 0.000003438 0.000001120 0.000006710 22 1 -0.000002953 0.000014098 0.000000590 23 6 0.000018782 -0.000046614 0.000086512 24 6 0.000004113 0.000004708 0.000035839 25 6 -0.000023506 -0.000021077 -0.000061734 26 6 0.000072712 0.000029149 -0.000019109 27 6 -0.000038920 -0.000011819 0.000060964 28 1 0.000004277 0.000002265 -0.000017259 29 1 0.000009019 0.000025016 0.000030599 30 1 -0.000010968 0.000008658 -0.000004280 31 1 0.000005566 -0.000009469 0.000004829 32 1 -0.000005639 -0.000007426 0.000002406 33 8 0.000014620 0.000014563 -0.000068132 34 8 0.000039049 -0.000003617 -0.000049788 35 8 -0.000003893 0.000005070 0.000037094 36 1 -0.000002612 -0.000001359 -0.000009233 37 8 -0.000057178 -0.000008226 0.000026672 38 1 0.000005066 0.000004299 0.000004538 39 6 -0.000014627 0.000064979 0.000011899 40 8 -0.000028392 0.000028557 0.000018838 41 8 0.000034289 -0.000039352 -0.000044959 42 6 0.000064171 -0.000037408 0.000010628 43 1 0.000009152 -0.000002845 -0.000028224 44 1 -0.000010467 0.000012741 -0.000009253 45 1 -0.000018465 -0.000003799 -0.000026166 46 6 0.000010166 0.000052583 -0.000011032 47 6 -0.000034528 -0.000020533 -0.000020516 48 6 -0.000013370 0.000039217 0.000048896 49 6 0.000007645 0.000010754 -0.000023932 50 6 -0.000083187 -0.000041308 0.000047165 51 1 0.000001031 -0.000013863 0.000004960 52 1 0.000002158 0.000006761 0.000010743 53 1 0.000005758 -0.000004448 0.000009905 54 1 0.000010698 0.000009913 0.000005539 55 1 -0.000004428 0.000013594 0.000002055 56 8 0.000011782 0.000003340 0.000020761 57 8 0.000016069 -0.000001879 0.000006363 58 1 -0.000006282 -0.000003014 0.000004437 59 8 0.000015747 -0.000003978 -0.000025309 60 1 0.000000743 -0.000002729 0.000019363 61 8 0.000000985 0.000000268 0.000012189 62 1 0.000005908 -0.000007929 0.000018029 63 6 0.000003880 -0.000015986 -0.000020618 64 8 -0.000033717 -0.000007587 0.000009670 65 8 -0.000030829 0.000003213 -0.000080964 66 6 0.000023949 0.000002782 -0.000000592 67 1 0.000000439 -0.000008454 -0.000004688 68 1 -0.000003504 -0.000005430 0.000002559 69 1 0.000002356 0.000001040 0.000002881 70 19 -0.000017027 -0.000002920 0.000168119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168119 RMS 0.000032106 Leave Link 716 at Thu Oct 23 00:22:50 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. Internal Forces: Max 0.000386280 RMS 0.000033519 Search for a local minimum. Step number 36 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33519D-04 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 28 29 30 31 32 33 34 35 36 DE= -1.35D-06 DEPred=-9.29D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.1031D+00 5.0027D-02 Trust test= 1.45D+00 RLast= 1.67D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 ITU= -1 1 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00179 0.00268 0.00367 0.00473 Eigenvalues --- 0.00514 0.00621 0.00669 0.00810 0.00905 Eigenvalues --- 0.00979 0.01325 0.01357 0.01380 0.01490 Eigenvalues --- 0.01514 0.01542 0.01573 0.01589 0.01621 Eigenvalues --- 0.01686 0.01713 0.01758 0.01948 0.01957 Eigenvalues --- 0.02121 0.02187 0.02322 0.02344 0.02560 Eigenvalues --- 0.02712 0.02927 0.03027 0.03208 0.03434 Eigenvalues --- 0.03585 0.03664 0.03806 0.03944 0.04120 Eigenvalues --- 0.04195 0.04360 0.04497 0.04547 0.04633 Eigenvalues --- 0.04735 0.04858 0.04954 0.04996 0.05122 Eigenvalues --- 0.05180 0.05327 0.05340 0.05471 0.05562 Eigenvalues --- 0.05624 0.05903 0.05960 0.06078 0.06120 Eigenvalues --- 0.06356 0.06534 0.06696 0.06770 0.06945 Eigenvalues --- 0.06986 0.07129 0.07170 0.07322 0.07431 Eigenvalues --- 0.07581 0.07698 0.07896 0.08583 0.08931 Eigenvalues --- 0.09146 0.09292 0.09573 0.09897 0.10084 Eigenvalues --- 0.10193 0.10322 0.10478 0.10813 0.10846 Eigenvalues --- 0.10864 0.11468 0.11863 0.12785 0.13415 Eigenvalues --- 0.13442 0.14088 0.15272 0.15419 0.15681 Eigenvalues --- 0.15911 0.15973 0.15999 0.16002 0.16006 Eigenvalues --- 0.16008 0.16014 0.16027 0.16033 0.16080 Eigenvalues --- 0.16197 0.16269 0.16611 0.16989 0.17313 Eigenvalues --- 0.17616 0.17911 0.18240 0.19122 0.19418 Eigenvalues --- 0.19777 0.20097 0.20485 0.20650 0.21138 Eigenvalues --- 0.21202 0.21878 0.22777 0.23176 0.23526 Eigenvalues --- 0.23983 0.24412 0.24829 0.25302 0.25339 Eigenvalues --- 0.25794 0.25985 0.26504 0.26836 0.27004 Eigenvalues --- 0.27285 0.27382 0.28520 0.28593 0.30030 Eigenvalues --- 0.31147 0.31228 0.31337 0.31380 0.31448 Eigenvalues --- 0.31588 0.31617 0.31766 0.31785 0.31801 Eigenvalues --- 0.31828 0.31985 0.32055 0.32102 0.32643 Eigenvalues --- 0.32991 0.33670 0.33892 0.34009 0.34053 Eigenvalues --- 0.34121 0.34147 0.34153 0.34208 0.34402 Eigenvalues --- 0.34410 0.34631 0.34967 0.36873 0.38274 Eigenvalues --- 0.40051 0.40692 0.41216 0.41843 0.42115 Eigenvalues --- 0.42592 0.43096 0.43669 0.43758 0.43920 Eigenvalues --- 0.43968 0.44387 0.44852 0.45266 0.45473 Eigenvalues --- 0.46270 0.47599 0.49612 0.51395 0.54543 Eigenvalues --- 0.54875 0.55490 0.56711 0.57475 0.57656 Eigenvalues --- 0.57847 0.58127 0.58182 0.58290 0.63046 Eigenvalues --- 0.80739 0.98041 0.99967 6.40685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.07468732D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.49D-06 SmlDif= 1.00D-05 RMS Error= 0.5966760222D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.55564 -0.35474 -0.37105 0.16574 0.00440 Iteration 1 RMS(Cart)= 0.00142583 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 ITry= 1 IFail=0 DXMaxC= 1.23D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52843 -0.00001 -0.00010 -0.00001 -0.00011 2.52832 R2 2.59690 0.00000 0.00009 0.00004 0.00014 2.59704 R3 2.84944 -0.00005 0.00011 -0.00001 0.00010 2.84955 R4 2.90822 0.00000 0.00003 -0.00003 0.00000 2.90822 R5 2.05633 0.00000 0.00005 0.00000 0.00004 2.05637 R6 2.69122 0.00001 -0.00025 0.00002 -0.00023 2.69099 R7 2.70123 -0.00016 0.00014 -0.00010 0.00004 2.70127 R8 2.90617 -0.00002 0.00009 -0.00006 0.00003 2.90620 R9 2.07180 0.00000 0.00002 0.00000 0.00003 2.07183 R10 2.67050 0.00002 0.00004 0.00000 0.00004 2.67054 R11 2.85666 0.00000 0.00010 0.00002 0.00012 2.85677 R12 2.08485 -0.00002 0.00003 -0.00004 -0.00001 2.08484 R13 2.68788 0.00005 -0.00013 0.00006 -0.00007 2.68781 R14 2.05436 0.00000 0.00001 -0.00001 0.00001 2.05437 R15 2.71327 -0.00014 -0.00020 -0.00011 -0.00030 2.71297 R16 1.84170 -0.00001 0.00001 -0.00001 0.00000 1.84170 R17 1.83289 -0.00001 -0.00003 -0.00002 -0.00004 1.83285 R18 2.50309 -0.00001 0.00000 -0.00002 -0.00003 2.50306 R19 2.31131 0.00000 -0.00001 -0.00001 -0.00002 2.31129 R20 2.73703 0.00001 -0.00004 0.00000 -0.00004 2.73699 R21 2.06523 0.00000 -0.00002 -0.00001 -0.00003 2.06520 R22 2.06138 0.00000 0.00004 0.00001 0.00004 2.06142 R23 2.05807 0.00000 0.00001 0.00000 0.00001 2.05808 R24 2.89259 -0.00002 -0.00005 -0.00002 -0.00007 2.89251 R25 2.07534 0.00001 0.00000 0.00000 0.00000 2.07534 R26 2.70756 -0.00006 0.00010 -0.00002 0.00009 2.70765 R27 2.88732 0.00002 -0.00001 0.00004 0.00002 2.88734 R28 2.89217 0.00002 0.00006 0.00000 0.00006 2.89223 R29 2.07549 0.00000 0.00002 0.00002 0.00003 2.07552 R30 2.72115 -0.00001 -0.00016 -0.00004 -0.00021 2.72095 R31 2.64467 -0.00001 0.00013 0.00001 0.00014 2.64481 R32 2.93062 -0.00001 -0.00011 0.00002 -0.00009 2.93053 R33 2.07387 0.00000 0.00003 -0.00001 0.00002 2.07389 R34 2.67680 -0.00002 0.00002 -0.00004 -0.00002 2.67679 R35 2.94153 -0.00005 0.00030 -0.00003 0.00027 2.94180 R36 2.07492 0.00000 -0.00002 0.00000 -0.00002 2.07490 R37 2.68031 0.00004 0.00015 0.00003 0.00018 2.68050 R38 2.06062 0.00000 0.00005 0.00000 0.00005 2.06067 R39 2.70306 -0.00007 -0.00003 -0.00005 -0.00008 2.70297 R40 1.85125 -0.00001 0.00001 -0.00001 0.00000 1.85125 R41 1.83305 0.00000 0.00001 0.00000 0.00001 1.83306 R42 2.53364 0.00000 0.00003 -0.00008 -0.00004 2.53360 R43 2.29624 0.00000 0.00003 0.00001 0.00005 2.29629 R44 6.97881 0.00005 0.00124 0.00216 0.00339 6.98221 R45 2.74123 -0.00003 -0.00005 -0.00003 -0.00008 2.74115 R46 5.91276 0.00003 -0.00084 0.00361 0.00276 5.91552 R47 2.05837 0.00000 0.00000 -0.00001 -0.00001 2.05835 R48 2.06205 0.00000 -0.00002 0.00000 -0.00002 2.06203 R49 2.06503 0.00001 0.00005 0.00002 0.00007 2.06510 R50 7.61833 0.00001 0.00030 0.00410 0.00441 7.62274 R51 2.93872 0.00003 0.00004 0.00003 0.00007 2.93879 R52 2.07013 0.00000 -0.00001 -0.00003 -0.00004 2.07009 R53 2.68531 0.00001 0.00006 -0.00002 0.00004 2.68535 R54 2.88857 0.00000 0.00003 -0.00001 0.00001 2.88859 R55 2.90054 -0.00003 0.00002 -0.00003 0.00000 2.90054 R56 2.06707 0.00000 0.00003 -0.00001 0.00002 2.06708 R57 2.68164 -0.00001 0.00009 0.00003 0.00012 2.68176 R58 2.67183 0.00001 -0.00008 0.00002 -0.00006 2.67176 R59 2.89743 0.00001 0.00010 0.00003 0.00012 2.89755 R60 2.06484 0.00000 0.00002 0.00000 0.00001 2.06485 R61 2.67785 0.00002 0.00000 0.00002 0.00003 2.67788 R62 2.89713 0.00001 -0.00006 0.00003 -0.00003 2.89711 R63 2.08019 0.00000 0.00002 -0.00001 0.00001 2.08019 R64 2.68681 0.00000 0.00003 0.00001 0.00003 2.68684 R65 2.06591 0.00000 0.00005 -0.00001 0.00004 2.06595 R66 1.83435 -0.00001 -0.00001 0.00000 -0.00001 1.83434 R67 1.84147 0.00000 0.00000 0.00000 0.00000 1.84147 R68 1.84229 0.00001 0.00000 0.00001 0.00001 1.84231 R69 2.53693 -0.00002 -0.00002 0.00001 -0.00001 2.53692 R70 2.29283 -0.00002 -0.00001 0.00000 -0.00001 2.29283 R71 6.59028 0.00001 -0.00059 0.00055 -0.00004 6.59024 R72 2.72147 0.00001 0.00002 0.00002 0.00004 2.72151 R73 4.91507 -0.00002 -0.00100 -0.00030 -0.00131 4.91377 R74 2.06686 0.00000 -0.00001 -0.00001 -0.00002 2.06684 R75 2.06659 0.00000 0.00002 0.00000 0.00002 2.06661 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17689 0.00003 0.00010 0.00003 0.00013 2.17702 A2 2.14558 0.00003 0.00050 0.00015 0.00065 2.14624 A3 1.95652 -0.00006 -0.00062 -0.00017 -0.00079 1.95573 A4 1.93716 -0.00003 -0.00012 0.00003 -0.00008 1.93708 A5 1.94150 0.00004 0.00011 0.00001 0.00012 1.94162 A6 1.97304 0.00009 -0.00023 -0.00004 -0.00027 1.97277 A7 1.84780 0.00002 0.00015 0.00000 0.00015 1.84796 A8 1.91893 0.00005 0.00003 0.00006 0.00009 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0.85985 D161 -1.19905 -0.00001 0.00026 -0.00051 -0.00025 -1.19929 D162 0.90597 0.00000 0.00017 -0.00029 -0.00011 0.90586 D163 -1.16490 0.00000 0.00023 -0.00036 -0.00013 -1.16503 D164 3.05914 -0.00001 0.00028 -0.00041 -0.00013 3.05901 D165 -1.23981 0.00000 0.00031 -0.00058 -0.00026 -1.24008 D166 2.97250 -0.00001 0.00037 -0.00065 -0.00028 2.97222 D167 0.91335 -0.00002 0.00042 -0.00070 -0.00028 0.91307 D168 -0.97724 0.00001 -0.00024 0.00015 -0.00008 -0.97732 D169 -3.07162 0.00000 -0.00024 0.00022 -0.00002 -3.07164 D170 1.10148 0.00000 -0.00034 0.00040 0.00006 1.10154 D171 -2.85309 0.00001 0.00022 0.00017 0.00039 -2.85269 D172 -0.74317 0.00000 0.00036 0.00006 0.00041 -0.74275 D173 1.29740 0.00000 0.00041 -0.00009 0.00032 1.29772 D174 -0.96755 -0.00001 -0.00004 0.00017 0.00012 -0.96743 D175 1.09283 0.00000 -0.00002 0.00021 0.00019 1.09303 D176 -3.09593 -0.00001 -0.00003 0.00016 0.00014 -3.09579 D177 1.10648 0.00000 -0.00004 0.00022 0.00018 1.10666 D178 -3.11632 0.00000 -0.00001 0.00026 0.00025 -3.11607 D179 -1.02190 0.00000 -0.00002 0.00021 0.00019 -1.02170 D180 3.13876 -0.00001 -0.00013 0.00023 0.00010 3.13887 D181 -1.08403 0.00000 -0.00010 0.00028 0.00018 -1.08386 D182 1.01039 -0.00001 -0.00011 0.00023 0.00012 1.01051 D183 -0.73078 0.00001 -0.00079 0.00005 -0.00074 -0.73152 D184 1.42536 0.00000 -0.00070 0.00001 -0.00069 1.42467 D185 -2.80878 0.00000 -0.00079 0.00002 -0.00077 -2.80955 D186 -1.02074 -0.00001 -0.00002 -0.00005 -0.00007 -1.02081 D187 1.01897 0.00000 -0.00009 0.00009 0.00000 1.01897 D188 3.11844 -0.00001 -0.00014 -0.00005 -0.00020 3.11824 D189 -3.09371 0.00000 -0.00014 -0.00004 -0.00017 -3.09388 D190 -1.05401 0.00001 -0.00020 0.00010 -0.00010 -1.05411 D191 1.04546 0.00000 -0.00026 -0.00005 -0.00030 1.04516 D192 1.10155 -0.00002 -0.00008 -0.00007 -0.00015 1.10139 D193 3.14125 0.00000 -0.00015 0.00007 -0.00008 3.14117 D194 -1.04246 -0.00002 -0.00020 -0.00008 -0.00028 -1.04274 D195 -0.74819 0.00001 0.00044 0.00021 0.00065 -0.74753 D196 -2.87239 0.00001 0.00047 0.00022 0.00069 -2.87170 D197 1.34075 -0.00001 0.00052 0.00015 0.00067 1.34142 D198 -0.14778 0.00000 -0.00103 -0.00018 -0.00121 -0.14899 D199 3.04154 0.00001 -0.00084 -0.00004 -0.00088 3.04066 D200 -2.61261 -0.00001 -0.00109 -0.00033 -0.00142 -2.61404 D201 -1.68980 -0.00001 -0.00018 -0.00074 -0.00092 -1.69072 D202 -2.00566 -0.00001 -0.00024 -0.00061 -0.00085 -2.00651 D203 -2.30993 -0.00001 -0.00016 -0.00048 -0.00064 -2.31057 D204 0.74896 0.00000 -0.00020 -0.00040 -0.00060 0.74836 D205 0.43310 0.00000 -0.00026 -0.00027 -0.00053 0.43257 D206 0.12884 0.00000 -0.00018 -0.00014 -0.00032 0.12851 D207 -1.07675 0.00001 0.00087 0.00049 0.00136 -1.07538 D208 1.08479 0.00001 0.00087 0.00052 0.00139 1.08618 D209 -3.13494 0.00001 0.00083 0.00050 0.00133 -3.13361 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012328 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-7.506125D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:22:50 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731585 -0.038638 1.677975 2 6 0 -3.336894 -1.461305 -0.153157 3 6 0 -4.488679 -0.779982 -0.913160 4 6 0 -4.675941 0.693598 -0.514900 5 6 0 -4.250683 0.931069 0.916225 6 1 0 -5.405451 -1.302806 -0.616177 7 1 0 -4.050582 1.314893 -1.178286 8 1 0 -4.388004 1.920591 1.344977 9 1 0 -3.320275 -2.531645 -0.348700 10 8 0 -3.496126 -1.324958 1.255340 11 8 0 -2.059050 -0.891919 -0.446825 12 8 0 -4.351981 -0.974027 -2.306274 13 1 0 -3.771560 -0.282166 -2.672680 14 8 0 -6.050462 0.996193 -0.720181 15 1 0 -6.166024 1.959184 -0.717963 16 6 0 -3.213734 0.202591 3.073486 17 8 0 -3.682909 -0.506812 4.088910 18 8 0 -2.336760 1.034856 3.258366 19 6 0 -4.788676 -1.426563 3.918421 20 1 0 -5.577815 -0.975056 3.312011 21 1 0 -4.436153 -2.350831 3.458615 22 1 0 -5.154680 -1.616192 4.926489 23 6 0 -0.379459 -0.262014 -1.935359 24 6 0 0.949682 -1.057533 -0.043850 25 6 0 0.961451 -2.351289 -0.861466 26 6 0 -0.496786 -2.682224 -1.272447 27 6 0 -1.332535 -1.403995 -1.574221 28 1 0 0.232595 -0.557529 -2.798003 29 1 0 1.330442 -3.152420 -0.208437 30 1 0 -0.425514 -3.254276 -2.206928 31 1 0 -2.020255 -1.599032 -2.397689 32 1 0 0.275611 -1.222725 0.807412 33 8 0 0.467602 0.052878 -0.823460 34 8 0 2.150469 -0.662253 0.556707 35 8 0 1.746902 -2.244329 -2.035384 36 1 0 2.664091 -2.478443 -1.783101 37 8 0 -1.176941 -3.409596 -0.262327 38 1 0 -0.851902 -4.323468 -0.272990 39 6 0 -1.179124 0.976366 -2.337202 40 8 0 -0.704137 2.116096 -1.814761 41 8 0 -2.137009 0.923631 -3.083025 42 6 0 -1.329767 3.336484 -2.287358 43 1 0 -0.737654 4.143178 -1.857152 44 1 0 -1.305729 3.371442 -3.377715 45 1 0 -2.367342 3.388418 -1.948295 46 6 0 3.752129 1.136854 0.308323 47 6 0 5.190010 0.097826 1.900876 48 6 0 4.863334 -1.294147 1.342657 49 6 0 4.423687 -1.192539 -0.122763 50 6 0 3.244314 -0.221711 -0.252819 51 1 0 4.622414 1.441585 -0.283070 52 1 0 4.038077 -1.717182 1.920520 53 1 0 5.257158 -0.791700 -0.719752 54 1 0 2.933673 -0.119870 -1.296054 55 1 0 5.296960 0.069633 2.989124 56 8 0 4.127906 1.011015 1.672972 57 8 0 6.394501 0.496958 1.277313 58 1 0 6.779272 1.235056 1.776719 59 8 0 5.951137 -2.194305 1.463057 60 1 0 6.752859 -1.694950 1.223345 61 8 0 4.065844 -2.479004 -0.611149 62 1 0 4.743239 -3.097357 -0.280669 63 6 0 2.660575 2.204806 0.241014 64 8 0 2.548890 2.948661 -0.870949 65 8 0 1.857607 2.372359 1.135045 66 6 0 3.512352 2.920776 -1.941006 67 1 0 4.496747 3.246927 -1.593405 68 1 0 3.577350 1.930252 -2.399920 69 1 0 3.138374 3.632660 -2.676605 70 19 0 -0.611309 1.566934 1.265652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387203 0.0581436 0.0566672 Leave Link 202 at Thu Oct 23 00:22:50 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.0892909602 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= 70 NActive= 70 NUniq= 70 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 00:22:51 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 649 649 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:22:52 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:22:52 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.000152 -0.000348 0.000395 Rot= 1.000000 -0.000047 -0.000023 -0.000010 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 00:22:53 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00141987965 DIIS: error= 7.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00141987965 IErMin= 1 ErrMin= 7.33D-05 ErrMax= 7.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=6.90D-04 OVMax= 7.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.12D-06 CP: 1.00D+00 E= -2772.00143419903 Delta-E= -0.000014319370 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143419903 IErMin= 2 ErrMin= 7.45D-06 ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 7.52D-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= 0.209 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=8.74D-05 DE=-1.43D-05 OVMax= 1.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.08D+00 E= -2772.00143429398 Delta-E= -0.000000094951 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143429398 IErMin= 3 ErrMin= 6.42D-06 ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.592D+00 0.454D+00 Coeff: -0.466D-01 0.592D+00 0.454D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=5.53D-05 DE=-9.50D-08 OVMax= 9.54D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.00D+00 1.09D+00 5.25D-01 E= -2772.00143439151 Delta-E= -0.000000097534 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143439151 IErMin= 4 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.192D+00 0.281D+00 0.544D+00 Coeff: -0.171D-01 0.192D+00 0.281D+00 0.544D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=2.23D-05 DE=-9.75D-08 OVMax= 3.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.10D+00 5.88D-01 6.85D-01 E= -2772.00143440449 Delta-E= -0.000000012982 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143440449 IErMin= 5 ErrMin= 8.77D-07 ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.612D-01 0.128D+00 0.330D+00 0.487D+00 Coeff: -0.598D-02 0.612D-01 0.128D+00 0.330D+00 0.487D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.56D-08 MaxDP=5.34D-06 DE=-1.30D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.10D+00 6.06D-01 7.38D-01 6.31D-01 E= -2772.00143440657 Delta-E= -0.000000002075 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143440657 IErMin= 6 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03-0.180D-02 0.210D-01 0.851D-01 0.261D+00 0.635D+00 Coeff: -0.215D-03-0.180D-02 0.210D-01 0.851D-01 0.261D+00 0.635D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.04D-06 DE=-2.08D-09 OVMax= 2.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.10D+00 6.09D-01 7.53D-01 6.85D-01 CP: 7.07D-01 E= -2772.00143440639 Delta-E= 0.000000000180 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2772.00143440657 IErMin= 7 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.778D-02-0.438D-03 0.175D-01 0.109D+00 0.380D+00 Coeff-Com: 0.501D+00 Coeff: 0.496D-03-0.778D-02-0.438D-03 0.175D-01 0.109D+00 0.380D+00 Coeff: 0.501D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=8.63D-07 DE= 1.80D-10 OVMax= 1.70D-06 SCF Done: E(RB3LYP) = -2772.00143441 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0072 KE= 2.752219155110D+03 PE=-1.846640168273D+04 EE= 6.949091802257D+03 Leave Link 502 at Thu Oct 23 00:24:51 2014, MaxMem= 1048576000 cpu: 941.1 (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 00:24:52 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:24:52 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 00:25:46 2014, MaxMem= 1048576000 cpu: 434.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68793348D+00 1.21892585D+00-1.02079843D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036226 -0.000036924 0.000046711 2 6 0.000094301 0.000016472 -0.000206306 3 6 -0.000046020 -0.000001501 0.000013880 4 6 0.000136589 -0.000062240 -0.000003143 5 6 -0.000018783 0.000041798 -0.000012447 6 1 0.000004651 0.000012320 0.000010135 7 1 -0.000021027 -0.000012564 -0.000000263 8 1 0.000002861 -0.000000594 -0.000008121 9 1 0.000001100 0.000010007 0.000022141 10 8 -0.000003021 0.000040901 0.000067450 11 8 -0.000095215 -0.000084613 0.000049165 12 8 0.000052436 0.000016976 -0.000012161 13 1 -0.000029406 -0.000004318 -0.000015369 14 8 -0.000080529 0.000013961 0.000017072 15 1 0.000005253 -0.000000125 -0.000030016 16 6 -0.000067735 0.000048304 -0.000036670 17 8 0.000056172 -0.000010915 -0.000004326 18 8 0.000014161 -0.000012127 -0.000030957 19 6 -0.000028561 0.000002267 -0.000005758 20 1 0.000001962 0.000001574 -0.000006945 21 1 -0.000003053 0.000007342 0.000006881 22 1 -0.000003939 0.000014824 -0.000000636 23 6 0.000046936 0.000000022 0.000077210 24 6 0.000036072 -0.000009784 0.000069977 25 6 -0.000010552 -0.000014697 -0.000059061 26 6 -0.000001644 0.000038356 0.000021979 27 6 0.000000606 -0.000072543 0.000015483 28 1 -0.000000525 -0.000003494 -0.000012082 29 1 0.000007645 0.000026989 0.000027789 30 1 0.000012537 0.000010711 -0.000004925 31 1 0.000005032 -0.000003588 0.000021235 32 1 -0.000006870 -0.000003673 -0.000005296 33 8 -0.000009954 0.000007203 -0.000107222 34 8 0.000016003 -0.000014190 -0.000052450 35 8 -0.000004868 0.000003544 0.000036925 36 1 0.000001415 0.000005705 -0.000013065 37 8 -0.000029876 0.000013537 -0.000012418 38 1 -0.000003850 0.000000610 0.000010372 39 6 -0.000048275 0.000044327 0.000005293 40 8 -0.000002102 0.000006147 0.000012550 41 8 0.000052090 -0.000021902 -0.000018286 42 6 0.000023253 -0.000038473 0.000021404 43 1 0.000009669 0.000003667 -0.000035716 44 1 0.000003347 0.000020797 -0.000010707 45 1 -0.000003942 -0.000010847 -0.000024647 46 6 -0.000022524 0.000033989 0.000029929 47 6 -0.000052880 -0.000007871 0.000017671 48 6 -0.000002485 0.000039308 0.000012403 49 6 0.000004766 -0.000010776 -0.000006149 50 6 -0.000069511 -0.000016763 0.000020064 51 1 0.000001634 -0.000002875 -0.000005332 52 1 0.000008006 0.000011606 0.000008194 53 1 0.000007966 -0.000000732 0.000018920 54 1 0.000011635 -0.000005305 0.000015900 55 1 -0.000008308 0.000006490 -0.000003342 56 8 0.000042657 -0.000002954 0.000003990 57 8 0.000009937 -0.000001225 -0.000019974 58 1 -0.000009336 0.000000872 0.000005661 59 8 -0.000000902 -0.000010981 -0.000025119 60 1 -0.000001298 0.000005523 0.000029277 61 8 0.000001768 0.000007749 0.000020363 62 1 0.000004939 -0.000009775 0.000007952 63 6 0.000020653 -0.000031276 -0.000044956 64 8 -0.000031409 0.000020001 0.000012952 65 8 -0.000000317 0.000015372 -0.000073566 66 6 0.000007928 -0.000013746 0.000005941 67 1 0.000004164 -0.000006922 -0.000004587 68 1 0.000001155 -0.000004902 0.000006152 69 1 0.000004758 0.000000794 0.000002084 70 19 -0.000033566 -0.000004846 0.000140913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206306 RMS 0.000034298 Leave Link 716 at Thu Oct 23 00:25:46 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 0.000216482 RMS 0.000025003 Search for a local minimum. Step number 37 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25003D-04 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 28 29 30 31 32 33 34 35 36 37 DE= -1.10D-06 DEPred=-7.51D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.1031D+00 4.7572D-02 Trust test= 1.47D+00 RLast= 1.59D-02 DXMaxT set to 6.56D-01 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 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00175 0.00264 0.00340 0.00425 Eigenvalues --- 0.00504 0.00637 0.00663 0.00745 0.00887 Eigenvalues --- 0.00932 0.01260 0.01364 0.01390 0.01477 Eigenvalues --- 0.01512 0.01540 0.01572 0.01588 0.01629 Eigenvalues --- 0.01683 0.01693 0.01770 0.01893 0.01957 Eigenvalues --- 0.02116 0.02195 0.02319 0.02344 0.02550 Eigenvalues --- 0.02698 0.02925 0.03016 0.03205 0.03449 Eigenvalues --- 0.03580 0.03675 0.03813 0.03915 0.04082 Eigenvalues --- 0.04199 0.04336 0.04501 0.04555 0.04638 Eigenvalues --- 0.04727 0.04869 0.04963 0.04995 0.05084 Eigenvalues --- 0.05191 0.05319 0.05327 0.05447 0.05555 Eigenvalues --- 0.05627 0.05902 0.05958 0.06066 0.06131 Eigenvalues --- 0.06355 0.06522 0.06706 0.06796 0.06939 Eigenvalues --- 0.06992 0.07132 0.07194 0.07323 0.07451 Eigenvalues --- 0.07580 0.07716 0.07903 0.08509 0.08943 Eigenvalues --- 0.09098 0.09285 0.09447 0.09884 0.10083 Eigenvalues --- 0.10164 0.10322 0.10458 0.10809 0.10831 Eigenvalues --- 0.10854 0.11358 0.11850 0.12822 0.13409 Eigenvalues --- 0.13488 0.14058 0.15150 0.15332 0.15682 Eigenvalues --- 0.15910 0.15972 0.16000 0.16002 0.16003 Eigenvalues --- 0.16008 0.16014 0.16022 0.16042 0.16106 Eigenvalues --- 0.16193 0.16267 0.16704 0.16966 0.17320 Eigenvalues --- 0.17449 0.17803 0.18241 0.19105 0.19403 Eigenvalues --- 0.19680 0.20087 0.20481 0.20662 0.21189 Eigenvalues --- 0.21204 0.21844 0.22801 0.23189 0.23467 Eigenvalues --- 0.24267 0.24322 0.24866 0.25306 0.25550 Eigenvalues --- 0.25818 0.25988 0.26507 0.26819 0.26981 Eigenvalues --- 0.27227 0.27410 0.28507 0.28658 0.30044 Eigenvalues --- 0.31141 0.31246 0.31355 0.31442 0.31462 Eigenvalues --- 0.31605 0.31626 0.31783 0.31787 0.31820 Eigenvalues --- 0.31898 0.31985 0.32092 0.32102 0.32685 Eigenvalues --- 0.33108 0.33691 0.33907 0.34009 0.34056 Eigenvalues --- 0.34122 0.34147 0.34151 0.34208 0.34402 Eigenvalues --- 0.34410 0.34665 0.34779 0.36869 0.38216 Eigenvalues --- 0.39852 0.40809 0.41571 0.41891 0.42402 Eigenvalues --- 0.42574 0.43065 0.43546 0.43725 0.43915 Eigenvalues --- 0.44019 0.44608 0.44882 0.45269 0.45467 Eigenvalues --- 0.46286 0.47781 0.49812 0.51663 0.54719 Eigenvalues --- 0.55145 0.55476 0.56681 0.57412 0.57657 Eigenvalues --- 0.57841 0.58097 0.58175 0.58263 0.63594 Eigenvalues --- 0.80618 0.97990 1.00258 6.20467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.26249798D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.67D-06 SmlDif= 1.00D-05 RMS Error= 0.5648756350D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.84809 -0.65777 -0.43909 0.25209 -0.00332 Iteration 1 RMS(Cart)= 0.00144289 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 ITry= 1 IFail=0 DXMaxC= 1.14D-02 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52832 0.00001 -0.00008 0.00002 -0.00006 2.52826 R2 2.59704 -0.00001 0.00011 -0.00002 0.00010 2.59714 R3 2.84955 -0.00006 0.00004 -0.00004 0.00000 2.84955 R4 2.90822 -0.00001 -0.00001 0.00001 0.00000 2.90822 R5 2.05637 -0.00001 0.00002 -0.00001 0.00002 2.05638 R6 2.69099 0.00006 -0.00006 0.00013 0.00006 2.69106 R7 2.70127 -0.00016 -0.00013 -0.00009 -0.00021 2.70106 R8 2.90620 -0.00004 0.00000 -0.00003 -0.00002 2.90617 R9 2.07183 -0.00001 0.00001 0.00000 0.00001 2.07184 R10 2.67054 0.00002 0.00007 0.00001 0.00009 2.67063 R11 2.85677 -0.00001 0.00008 -0.00002 0.00006 2.85683 R12 2.08484 -0.00002 -0.00004 -0.00004 -0.00008 2.08476 R13 2.68781 0.00008 0.00004 0.00010 0.00014 2.68794 R14 2.05437 0.00000 0.00000 0.00000 0.00000 2.05436 R15 2.71297 -0.00008 -0.00031 0.00002 -0.00029 2.71268 R16 1.84170 -0.00001 -0.00001 -0.00001 -0.00002 1.84168 R17 1.83285 0.00000 -0.00003 -0.00001 -0.00004 1.83281 R18 2.50306 -0.00001 -0.00003 0.00001 -0.00002 2.50304 R19 2.31129 0.00000 -0.00001 0.00000 -0.00001 2.31128 R20 2.73699 0.00001 -0.00001 0.00002 0.00002 2.73701 R21 2.06520 0.00000 -0.00003 -0.00001 -0.00004 2.06516 R22 2.06142 0.00000 0.00003 0.00000 0.00002 2.06144 R23 2.05808 0.00000 0.00001 0.00000 0.00001 2.05809 R24 2.89251 0.00001 -0.00004 0.00003 -0.00002 2.89250 R25 2.07534 0.00001 0.00000 0.00004 0.00004 2.07538 R26 2.70765 -0.00008 0.00001 -0.00008 -0.00007 2.70758 R27 2.88734 0.00001 0.00003 0.00001 0.00004 2.88738 R28 2.89223 -0.00001 0.00004 0.00004 0.00008 2.89231 R29 2.07552 0.00000 0.00001 0.00000 0.00002 2.07554 R30 2.72095 0.00001 -0.00008 -0.00003 -0.00011 2.72084 R31 2.64481 -0.00004 0.00009 -0.00006 0.00003 2.64484 R32 2.93053 0.00000 -0.00012 -0.00004 -0.00016 2.93037 R33 2.07389 0.00000 0.00000 0.00001 0.00002 2.07391 R34 2.67679 -0.00001 -0.00002 0.00000 -0.00002 2.67676 R35 2.94180 -0.00008 0.00016 -0.00002 0.00014 2.94194 R36 2.07490 0.00000 -0.00003 0.00001 -0.00002 2.07488 R37 2.68050 0.00000 0.00019 -0.00001 0.00017 2.68067 R38 2.06067 -0.00002 0.00002 -0.00001 0.00001 2.06067 R39 2.70297 -0.00007 -0.00014 -0.00006 -0.00020 2.70277 R40 1.85125 -0.00001 -0.00001 0.00000 -0.00001 1.85124 R41 1.83306 0.00000 0.00001 0.00000 0.00001 1.83307 R42 2.53360 -0.00001 0.00000 -0.00010 -0.00010 2.53351 R43 2.29629 -0.00003 0.00003 0.00000 0.00003 2.29632 R44 6.98221 0.00005 0.00286 0.00199 0.00486 6.98707 R45 2.74115 -0.00001 -0.00009 -0.00003 -0.00012 2.74103 R46 5.91552 0.00002 0.00026 0.00439 0.00465 5.92017 R47 2.05835 0.00000 -0.00001 0.00000 -0.00001 2.05834 R48 2.06203 0.00001 0.00000 0.00000 0.00000 2.06203 R49 2.06510 0.00000 0.00005 0.00001 0.00006 2.06516 R50 7.62274 0.00000 0.00191 0.00428 0.00619 7.62892 R51 2.93879 0.00002 0.00012 0.00001 0.00013 2.93891 R52 2.07009 0.00000 -0.00004 0.00002 -0.00002 2.07008 R53 2.68535 0.00000 0.00005 0.00003 0.00008 2.68543 R54 2.88859 -0.00001 -0.00003 -0.00004 -0.00007 2.88852 R55 2.90054 -0.00003 -0.00008 0.00001 -0.00006 2.90048 R56 2.06708 -0.00001 0.00001 0.00001 0.00001 2.06710 R57 2.68176 -0.00003 0.00006 -0.00005 0.00002 2.68178 R58 2.67176 0.00001 -0.00003 0.00001 -0.00002 2.67174 R59 2.89755 -0.00002 0.00006 0.00000 0.00007 2.89762 R60 2.06485 -0.00001 0.00000 -0.00001 0.00000 2.06485 R61 2.67788 0.00001 0.00004 -0.00001 0.00004 2.67792 R62 2.89711 0.00001 -0.00003 -0.00003 -0.00006 2.89705 R63 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 R64 2.68684 0.00000 0.00004 -0.00003 0.00002 2.68686 R65 2.06595 -0.00002 0.00002 -0.00002 0.00001 2.06596 R66 1.83434 0.00000 -0.00001 0.00000 -0.00001 1.83433 R67 1.84147 0.00000 0.00000 -0.00001 -0.00001 1.84146 R68 1.84231 0.00001 0.00003 -0.00001 0.00002 1.84233 R69 2.53692 -0.00002 -0.00002 -0.00002 -0.00004 2.53689 R70 2.29283 -0.00003 -0.00001 0.00000 -0.00002 2.29281 R71 6.59024 0.00001 -0.00021 0.00068 0.00048 6.59072 R72 2.72151 0.00000 0.00005 -0.00002 0.00003 2.72153 R73 4.91377 0.00000 -0.00111 0.00008 -0.00103 4.91274 R74 2.06684 0.00000 -0.00002 0.00000 -0.00002 2.06683 R75 2.06661 0.00000 0.00001 0.00000 0.00002 2.06662 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17702 0.00001 0.00007 0.00001 0.00009 2.17711 A2 2.14624 -0.00003 0.00050 -0.00005 0.00045 2.14669 A3 1.95573 0.00002 -0.00058 0.00004 -0.00054 1.95519 A4 1.93708 -0.00002 -0.00006 0.00002 -0.00003 1.93704 A5 1.94162 0.00002 0.00001 -0.00004 -0.00003 1.94159 A6 1.97277 0.00008 -0.00013 0.00008 -0.00005 1.97273 A7 1.84796 0.00001 0.00008 -0.00007 0.00000 1.84796 A8 1.91902 0.00002 0.00013 0.00001 0.00014 1.91916 A9 1.83902 -0.00014 -0.00002 -0.00002 -0.00004 1.83899 A10 1.96865 -0.00002 0.00005 0.00000 0.00005 1.96870 A11 1.85556 -0.00002 0.00016 -0.00002 0.00014 1.85570 A12 1.93226 0.00004 -0.00016 0.00000 -0.00016 1.93209 A13 1.85976 0.00003 -0.00013 0.00001 -0.00013 1.85964 A14 1.98082 -0.00003 0.00007 -0.00001 0.00006 1.98088 A15 1.85713 0.00001 0.00002 0.00003 0.00004 1.85717 A16 1.94058 0.00003 -0.00006 0.00002 -0.00004 1.94054 A17 1.89111 -0.00002 0.00015 0.00002 0.00018 1.89128 A18 1.85891 0.00000 0.00001 0.00005 0.00006 1.85898 A19 1.89792 -0.00001 -0.00001 0.00008 0.00007 1.89799 A20 1.95526 -0.00001 -0.00010 -0.00013 -0.00023 1.95503 A21 1.91898 0.00000 0.00001 -0.00004 -0.00002 1.91895 A22 2.13445 -0.00001 -0.00002 -0.00002 -0.00004 2.13441 A23 2.07621 0.00000 0.00006 0.00002 0.00009 2.07630 A24 2.07237 0.00001 -0.00004 -0.00001 -0.00005 2.07232 A25 1.99649 -0.00004 -0.00001 0.00003 0.00002 1.99651 A26 2.06194 0.00022 0.00022 -0.00003 0.00019 2.06214 A27 1.90790 0.00003 0.00002 0.00004 0.00006 1.90795 A28 1.90291 0.00000 0.00005 0.00002 0.00006 1.90297 A29 2.09687 0.00006 -0.00011 0.00004 -0.00006 2.09681 A30 2.08862 -0.00006 0.00008 -0.00002 0.00006 2.08868 A31 2.09733 0.00000 0.00002 -0.00002 -0.00001 2.09732 A32 2.11799 0.00001 0.00000 0.00004 0.00004 2.11804 A33 1.93290 0.00000 0.00012 0.00001 0.00014 1.93304 A34 1.91872 0.00000 -0.00022 -0.00002 -0.00024 1.91848 A35 1.83194 -0.00001 0.00007 0.00001 0.00008 1.83202 A36 1.92785 0.00000 -0.00002 0.00000 -0.00002 1.92782 A37 1.92077 0.00000 0.00008 0.00000 0.00008 1.92085 A38 1.92968 0.00000 -0.00002 0.00000 -0.00003 1.92965 A39 1.90878 0.00000 0.00001 -0.00004 -0.00003 1.90875 A40 1.92728 0.00002 0.00013 -0.00003 0.00010 1.92738 A41 1.91863 0.00000 -0.00009 0.00021 0.00013 1.91876 A42 1.91688 0.00000 -0.00003 0.00003 0.00000 1.91688 A43 1.87884 0.00001 -0.00018 -0.00001 -0.00018 1.87865 A44 1.91280 -0.00002 0.00014 -0.00016 -0.00002 1.91278 A45 1.86672 -0.00001 -0.00005 0.00001 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1.34142 -0.00001 0.00033 -0.00004 0.00028 1.34170 D198 -0.14899 0.00001 -0.00101 0.00023 -0.00078 -0.14977 D199 3.04066 0.00000 -0.00062 -0.00008 -0.00070 3.03996 D200 -2.61404 0.00000 -0.00117 -0.00003 -0.00120 -2.61524 D201 -1.69072 -0.00001 -0.00050 -0.00093 -0.00144 -1.69215 D202 -2.00651 -0.00001 -0.00055 -0.00073 -0.00128 -2.00780 D203 -2.31057 -0.00001 -0.00037 -0.00066 -0.00103 -2.31160 D204 0.74836 0.00000 -0.00037 -0.00043 -0.00080 0.74757 D205 0.43257 0.00000 -0.00042 -0.00023 -0.00065 0.43192 D206 0.12851 0.00000 -0.00023 -0.00016 -0.00039 0.12812 D207 -1.07538 0.00001 0.00130 0.00028 0.00158 -1.07380 D208 1.08618 0.00000 0.00131 0.00024 0.00155 1.08773 D209 -3.13361 0.00001 0.00128 0.00027 0.00154 -3.13207 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011394 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-6.582580D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:25:47 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732364 -0.038890 1.678212 2 6 0 -3.337226 -1.461406 -0.153050 3 6 0 -4.488675 -0.779702 -0.913217 4 6 0 -4.675683 0.693883 -0.514901 5 6 0 -4.251029 0.931025 0.916491 6 1 0 -5.405737 -1.302195 -0.616530 7 1 0 -4.050033 1.315206 -1.177917 8 1 0 -4.388621 1.920446 1.345386 9 1 0 -3.320864 -2.531731 -0.348743 10 8 0 -3.496783 -1.325205 1.255458 11 8 0 -2.059325 -0.892199 -0.446265 12 8 0 -4.351544 -0.973762 -2.306332 13 1 0 -3.771662 -0.281463 -2.672738 14 8 0 -6.050141 0.996914 -0.720464 15 1 0 -6.164806 1.959992 -0.722562 16 6 0 -3.214843 0.201316 3.074021 17 8 0 -3.685152 -0.508057 4.088927 18 8 0 -2.336954 1.032454 3.259604 19 6 0 -4.791389 -1.427081 3.917503 20 1 0 -5.578177 -0.976541 3.307366 21 1 0 -4.438201 -2.352887 3.461286 22 1 0 -5.160710 -1.613720 4.924925 23 6 0 -0.379381 -0.261863 -1.934160 24 6 0 0.950002 -1.057723 -0.043140 25 6 0 0.961594 -2.351393 -0.860973 26 6 0 -0.496635 -2.682235 -1.271745 27 6 0 -1.332469 -1.403941 -1.573395 28 1 0 0.232724 -0.557172 -2.796867 29 1 0 1.330720 -3.152483 -0.207956 30 1 0 -0.425668 -3.254311 -2.206224 31 1 0 -2.019844 -1.598910 -2.397172 32 1 0 0.276327 -1.223179 0.808396 33 8 0 0.467617 0.052858 -0.822210 34 8 0 2.151080 -0.662600 0.556975 35 8 0 1.746899 -2.244327 -2.034965 36 1 0 2.664067 -2.478841 -1.782995 37 8 0 -1.176733 -3.409595 -0.261449 38 1 0 -0.851415 -4.323375 -0.271945 39 6 0 -1.178871 0.976666 -2.335970 40 8 0 -0.704213 2.116202 -1.812939 41 8 0 -2.136062 0.924071 -3.082721 42 6 0 -1.328823 3.336814 -2.286118 43 1 0 -0.735046 4.143246 -1.857730 44 1 0 -1.306489 3.370513 -3.376549 45 1 0 -2.365862 3.390586 -1.945606 46 6 0 3.752300 1.136936 0.307568 47 6 0 5.191128 0.098600 1.899736 48 6 0 4.864134 -1.293541 1.342213 49 6 0 4.423976 -1.192487 -0.123128 50 6 0 3.244407 -0.221920 -0.252989 51 1 0 4.622233 1.441562 -0.284382 52 1 0 4.039040 -1.716284 1.920522 53 1 0 5.257194 -0.791728 -0.720526 54 1 0 2.933431 -0.120252 -1.296145 55 1 0 5.298778 0.070899 2.987935 56 8 0 4.128812 1.011625 1.672108 57 8 0 6.395096 0.497609 1.275111 58 1 0 6.780173 1.235911 1.773964 59 8 0 5.951834 -2.193863 1.462546 60 1 0 6.753572 -1.694669 1.222574 61 8 0 4.066152 -2.479189 -0.610926 62 1 0 4.743637 -3.097328 -0.280192 63 6 0 2.660393 2.204478 0.240329 64 8 0 2.548036 2.947889 -0.871840 65 8 0 1.857660 2.372040 1.134559 66 6 0 3.511686 2.920498 -1.941760 67 1 0 4.496121 3.246137 -1.593817 68 1 0 3.576444 1.930221 -2.401262 69 1 0 3.137994 3.632966 -2.676938 70 19 0 -0.610067 1.565467 1.269652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387387 0.0581378 0.0566594 Leave Link 202 at Thu Oct 23 00:25:47 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.9907385305 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= 70 NActive= 70 NUniq= 70 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 00:25:47 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:25:48 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:25:48 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.000116 -0.000260 0.000573 Rot= 1.000000 -0.000057 -0.000023 -0.000010 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 00:25:49 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00142227980 DIIS: error= 6.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00142227980 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=8.43D-04 OVMax= 9.21D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.84D-06 CP: 1.00D+00 E= -2772.00143526255 Delta-E= -0.000012982746 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143526255 IErMin= 2 ErrMin= 8.68D-06 ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-01 0.106D+01 Coeff: -0.619D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.06D-04 DE=-1.30D-05 OVMax= 1.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.08D+00 E= -2772.00143530935 Delta-E= -0.000000046799 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143530935 IErMin= 3 ErrMin= 7.82D-06 ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.632D+00 0.417D+00 Coeff: -0.489D-01 0.632D+00 0.417D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=4.99D-05 DE=-4.68D-08 OVMax= 7.97D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.86D-07 CP: 1.00D+00 1.09D+00 5.31D-01 E= -2772.00143545084 Delta-E= -0.000000141486 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143545084 IErMin= 4 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.232D+00 0.239D+00 0.550D+00 Coeff: -0.205D-01 0.232D+00 0.239D+00 0.550D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.77D-05 DE=-1.41D-07 OVMax= 2.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.10D+00 5.62D-01 7.27D-01 E= -2772.00143545983 Delta-E= -0.000000008999 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143545983 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-02 0.691D-01 0.991D-01 0.348D+00 0.491D+00 Coeff: -0.688D-02 0.691D-01 0.991D-01 0.348D+00 0.491D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.68D-08 MaxDP=5.13D-06 DE=-9.00D-09 OVMax= 9.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.86D-08 CP: 1.00D+00 1.10D+00 5.73D-01 7.86D-01 6.50D-01 E= -2772.00143546196 Delta-E= -0.000000002125 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143546196 IErMin= 6 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03-0.213D-02 0.127D-01 0.885D-01 0.250D+00 0.651D+00 Coeff: -0.228D-03-0.213D-02 0.127D-01 0.885D-01 0.250D+00 0.651D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=1.47D-06 DE=-2.12D-09 OVMax= 2.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.10D+00 5.76D-01 8.03D-01 6.98D-01 CP: 7.33D-01 E= -2772.00143546204 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00143546204 IErMin= 7 ErrMin= 6.26D-08 ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.745D-02-0.171D-02 0.171D-01 0.936D-01 0.349D+00 Coeff-Com: 0.549D+00 Coeff: 0.486D-03-0.745D-02-0.171D-02 0.171D-01 0.936D-01 0.349D+00 Coeff: 0.549D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=5.76D-07 DE=-8.00D-11 OVMax= 9.69D-07 SCF Done: E(RB3LYP) = -2772.00143546 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0072 KE= 2.752219449536D+03 PE=-1.846621003560D+04 EE= 6.948998412075D+03 Leave Link 502 at Thu Oct 23 00:27:48 2014, MaxMem= 1048576000 cpu: 943.4 (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 00:27:48 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:27:48 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 00:28:43 2014, MaxMem= 1048576000 cpu: 436.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68884395D+00 1.22016158D+00-1.00488049D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066175 -0.000103644 0.000057273 2 6 0.000056264 0.000013814 -0.000175181 3 6 -0.000038857 0.000000426 -0.000007414 4 6 0.000103755 -0.000053535 0.000019626 5 6 -0.000015425 0.000063556 -0.000022987 6 1 0.000012153 0.000000225 0.000010505 7 1 -0.000010575 -0.000018140 -0.000008410 8 1 0.000002808 -0.000004890 -0.000009466 9 1 0.000009757 0.000008634 0.000021713 10 8 -0.000024234 0.000053740 0.000045127 11 8 -0.000068803 -0.000046721 0.000094089 12 8 0.000029352 0.000027655 -0.000000162 13 1 -0.000012698 -0.000010832 -0.000010580 14 8 -0.000060660 0.000003511 -0.000002347 15 1 0.000004912 0.000003697 -0.000015596 16 6 -0.000076924 0.000051213 -0.000039405 17 8 0.000042824 -0.000008470 -0.000008946 18 8 0.000005366 0.000003519 -0.000013828 19 6 -0.000011778 0.000000318 -0.000000844 20 1 -0.000002825 0.000005109 -0.000004794 21 1 -0.000006933 0.000010383 0.000004022 22 1 -0.000004925 0.000014370 -0.000001561 23 6 0.000042873 0.000030910 0.000052035 24 6 0.000048029 -0.000016474 0.000066552 25 6 0.000007121 0.000006485 -0.000026392 26 6 -0.000076614 0.000017970 0.000055685 27 6 0.000028304 -0.000103958 -0.000045373 28 1 -0.000008628 -0.000004485 0.000000223 29 1 0.000005448 0.000020580 0.000012888 30 1 0.000023985 0.000007257 -0.000004935 31 1 -0.000001201 0.000001788 0.000022767 32 1 -0.000010577 -0.000005167 -0.000010470 33 8 -0.000015497 -0.000012005 -0.000087789 34 8 -0.000021621 -0.000014306 -0.000022339 35 8 0.000002192 -0.000001353 0.000024315 36 1 -0.000000653 0.000011900 -0.000000747 37 8 -0.000003580 0.000041117 -0.000043684 38 1 -0.000009029 0.000001073 0.000010246 39 6 -0.000040881 0.000011714 -0.000040629 40 8 0.000021095 0.000001116 0.000018782 41 8 0.000039066 -0.000014032 0.000012514 42 6 -0.000017118 -0.000017042 0.000015035 43 1 0.000006807 0.000002877 -0.000025674 44 1 0.000018915 0.000010354 -0.000010191 45 1 0.000009319 -0.000013558 -0.000016162 46 6 -0.000036388 -0.000003331 0.000043161 47 6 -0.000066974 0.000004326 -0.000008448 48 6 -0.000010574 0.000006421 0.000004350 49 6 0.000019521 -0.000023410 0.000002068 50 6 -0.000014600 0.000019977 0.000003879 51 1 -0.000000935 0.000000168 0.000001020 52 1 0.000006104 0.000014755 0.000008755 53 1 0.000004889 -0.000003204 0.000019568 54 1 0.000008014 -0.000013380 0.000020547 55 1 -0.000003173 0.000002287 -0.000008724 56 8 0.000017591 0.000003010 -0.000015550 57 8 0.000029077 -0.000012442 -0.000001936 58 1 -0.000004028 0.000007448 0.000007967 59 8 0.000003689 0.000008457 -0.000017194 60 1 0.000004278 0.000002628 0.000020424 61 8 0.000005358 0.000010604 0.000023922 62 1 -0.000000431 -0.000006345 0.000001861 63 6 0.000026970 -0.000016317 -0.000041918 64 8 -0.000008060 0.000033542 0.000002295 65 8 0.000006461 0.000018565 -0.000049501 66 6 -0.000009427 -0.000019801 0.000002086 67 1 0.000004671 -0.000000791 -0.000007165 68 1 0.000005462 0.000000117 0.000003632 69 1 0.000005470 -0.000001849 -0.000000970 70 19 -0.000039444 -0.000008137 0.000098377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175181 RMS 0.000031512 Leave Link 716 at Thu Oct 23 00:28:43 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 0.000108537 RMS 0.000017565 Search for a local minimum. Step number 38 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17565D-04 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 28 29 30 31 32 33 34 35 36 37 38 DE= -1.06D-06 DEPred=-6.58D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.1031D+00 5.7328D-02 Trust test= 1.60D+00 RLast= 1.91D-02 DXMaxT set to 6.56D-01 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 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00178 0.00263 0.00295 0.00405 Eigenvalues --- 0.00516 0.00631 0.00652 0.00694 0.00865 Eigenvalues --- 0.00921 0.01206 0.01364 0.01394 0.01467 Eigenvalues --- 0.01512 0.01543 0.01575 0.01585 0.01610 Eigenvalues --- 0.01678 0.01693 0.01768 0.01865 0.01962 Eigenvalues --- 0.02113 0.02189 0.02322 0.02353 0.02546 Eigenvalues --- 0.02695 0.02939 0.03001 0.03204 0.03462 Eigenvalues --- 0.03579 0.03671 0.03812 0.03879 0.04062 Eigenvalues --- 0.04209 0.04310 0.04501 0.04546 0.04634 Eigenvalues --- 0.04746 0.04863 0.04966 0.04993 0.05045 Eigenvalues --- 0.05185 0.05315 0.05322 0.05449 0.05557 Eigenvalues --- 0.05637 0.05898 0.05974 0.06082 0.06170 Eigenvalues --- 0.06358 0.06509 0.06717 0.06814 0.06932 Eigenvalues --- 0.06991 0.07133 0.07219 0.07336 0.07477 Eigenvalues --- 0.07527 0.07798 0.07909 0.08450 0.08952 Eigenvalues --- 0.09121 0.09252 0.09359 0.09888 0.10087 Eigenvalues --- 0.10138 0.10322 0.10525 0.10804 0.10817 Eigenvalues --- 0.10859 0.11404 0.11865 0.12842 0.13397 Eigenvalues --- 0.13486 0.14100 0.15146 0.15303 0.15681 Eigenvalues --- 0.15906 0.15973 0.16000 0.16001 0.16003 Eigenvalues --- 0.16011 0.16018 0.16019 0.16045 0.16107 Eigenvalues --- 0.16206 0.16267 0.16726 0.16986 0.17300 Eigenvalues --- 0.17341 0.17783 0.18286 0.19108 0.19385 Eigenvalues --- 0.19565 0.20083 0.20473 0.20661 0.21122 Eigenvalues --- 0.21207 0.21854 0.22828 0.23191 0.23232 Eigenvalues --- 0.24242 0.24434 0.24866 0.25289 0.25565 Eigenvalues --- 0.25919 0.26306 0.26518 0.26809 0.26949 Eigenvalues --- 0.27259 0.27610 0.28498 0.28651 0.30125 Eigenvalues --- 0.31147 0.31247 0.31326 0.31435 0.31510 Eigenvalues --- 0.31609 0.31631 0.31777 0.31789 0.31818 Eigenvalues --- 0.31912 0.31984 0.32094 0.32115 0.32694 Eigenvalues --- 0.33572 0.33711 0.33945 0.34009 0.34054 Eigenvalues --- 0.34141 0.34149 0.34180 0.34256 0.34402 Eigenvalues --- 0.34409 0.34606 0.34770 0.37128 0.37867 Eigenvalues --- 0.39393 0.40779 0.41158 0.41808 0.42417 Eigenvalues --- 0.42688 0.43076 0.43482 0.43728 0.43914 Eigenvalues --- 0.44033 0.44810 0.45046 0.45262 0.45511 Eigenvalues --- 0.46340 0.46830 0.48222 0.50956 0.54607 Eigenvalues --- 0.55139 0.55544 0.56672 0.57344 0.57667 Eigenvalues --- 0.57745 0.58114 0.58162 0.58320 0.62923 Eigenvalues --- 0.80481 0.97948 1.00380 6.17846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.34361462D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.31D-06 SmlDif= 1.00D-05 RMS Error= 0.4904071102D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.74550 -0.45993 -0.81568 0.49403 0.03608 Iteration 1 RMS(Cart)= 0.00140447 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 7.52D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52826 0.00003 -0.00001 0.00003 0.00002 2.52828 R2 2.59714 -0.00003 0.00005 -0.00005 0.00000 2.59713 R3 2.84955 -0.00005 -0.00008 -0.00001 -0.00009 2.84946 R4 2.90822 -0.00002 -0.00003 -0.00002 -0.00005 2.90817 R5 2.05638 -0.00001 0.00000 0.00000 0.00000 2.05638 R6 2.69106 0.00006 0.00023 0.00006 0.00029 2.69134 R7 2.70106 -0.00011 -0.00035 -0.00001 -0.00036 2.70069 R8 2.90617 -0.00004 -0.00006 -0.00003 -0.00008 2.90609 R9 2.07184 -0.00001 0.00000 -0.00001 -0.00001 2.07183 R10 2.67063 0.00000 0.00007 -0.00001 0.00006 2.67069 R11 2.85683 -0.00002 -0.00001 -0.00002 -0.00002 2.85681 R12 2.08476 -0.00001 -0.00009 -0.00002 -0.00011 2.08465 R13 2.68794 0.00006 0.00022 0.00004 0.00026 2.68821 R14 2.05436 -0.00001 -0.00001 -0.00002 -0.00002 2.05434 R15 2.71268 -0.00001 -0.00020 0.00007 -0.00012 2.71255 R16 1.84168 -0.00001 -0.00004 0.00002 -0.00002 1.84166 R17 1.83281 0.00000 -0.00002 0.00000 -0.00002 1.83279 R18 2.50304 -0.00001 -0.00002 -0.00001 -0.00003 2.50301 R19 2.31128 0.00000 0.00000 0.00001 0.00002 2.31130 R20 2.73701 0.00001 0.00004 0.00000 0.00005 2.73705 R21 2.06516 0.00000 -0.00003 0.00000 -0.00003 2.06513 R22 2.06144 -0.00001 0.00000 0.00000 0.00000 2.06144 R23 2.05809 0.00000 0.00001 0.00000 0.00001 2.05810 R24 2.89250 0.00002 0.00004 -0.00009 -0.00004 2.89246 R25 2.07538 -0.00001 0.00005 -0.00002 0.00003 2.07542 R26 2.70758 -0.00007 -0.00014 -0.00001 -0.00016 2.70742 R27 2.88738 0.00000 0.00006 -0.00002 0.00004 2.88742 R28 2.89231 -0.00003 0.00006 -0.00002 0.00004 2.89235 R29 2.07554 0.00000 0.00001 0.00000 0.00001 2.07555 R30 2.72084 0.00001 0.00003 -0.00002 0.00001 2.72085 R31 2.64484 -0.00004 -0.00005 0.00000 -0.00005 2.64479 R32 2.93037 0.00003 -0.00011 0.00011 0.00001 2.93038 R33 2.07391 -0.00001 0.00000 -0.00001 -0.00001 2.07390 R34 2.67676 -0.00001 -0.00004 0.00001 -0.00003 2.67673 R35 2.94194 -0.00009 -0.00008 -0.00007 -0.00015 2.94178 R36 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 R37 2.68067 -0.00005 0.00009 -0.00007 0.00003 2.68070 R38 2.06067 -0.00002 -0.00001 -0.00001 -0.00002 2.06065 R39 2.70277 -0.00001 -0.00018 0.00006 -0.00012 2.70265 R40 1.85124 -0.00001 -0.00002 0.00000 -0.00002 1.85122 R41 1.83307 0.00000 0.00000 0.00000 0.00000 1.83307 R42 2.53351 0.00001 -0.00006 -0.00005 -0.00011 2.53339 R43 2.29632 -0.00004 0.00000 0.00002 0.00003 2.29635 R44 6.98707 0.00004 0.00337 0.00197 0.00533 6.99240 R45 2.74103 0.00000 -0.00009 -0.00003 -0.00012 2.74092 R46 5.92017 0.00000 0.00252 0.00392 0.00644 5.92661 R47 2.05834 0.00000 -0.00001 0.00000 -0.00001 2.05834 R48 2.06203 0.00000 0.00001 -0.00001 0.00001 2.06204 R49 2.06516 -0.00001 0.00003 0.00000 0.00003 2.06519 R50 7.62892 0.00000 0.00352 0.00357 0.00709 7.63601 R51 2.93891 0.00000 0.00011 -0.00005 0.00007 2.93898 R52 2.07008 0.00000 -0.00001 -0.00001 -0.00002 2.07006 R53 2.68543 -0.00003 0.00003 -0.00002 0.00001 2.68544 R54 2.88852 0.00000 -0.00010 0.00004 -0.00005 2.88846 R55 2.90048 -0.00003 -0.00008 -0.00001 -0.00009 2.90038 R56 2.06710 -0.00001 0.00000 -0.00001 -0.00001 2.06709 R57 2.68178 -0.00002 -0.00005 0.00002 -0.00003 2.68174 R58 2.67174 0.00002 0.00004 0.00002 0.00006 2.67180 R59 2.89762 -0.00003 0.00006 -0.00008 -0.00002 2.89760 R60 2.06485 -0.00001 -0.00001 0.00000 -0.00001 2.06485 R61 2.67792 0.00000 0.00005 0.00000 0.00005 2.67797 R62 2.89705 0.00002 0.00000 0.00001 0.00001 2.89706 R63 2.08020 -0.00001 -0.00001 0.00000 -0.00001 2.08018 R64 2.68686 -0.00001 -0.00001 0.00001 0.00000 2.68686 R65 2.06596 -0.00002 -0.00002 -0.00002 -0.00004 2.06593 R66 1.83433 0.00000 -0.00001 0.00001 0.00000 1.83433 R67 1.84146 0.00000 -0.00001 0.00001 0.00000 1.84146 R68 1.84233 0.00000 0.00002 0.00000 0.00002 1.84235 R69 2.53689 0.00001 -0.00002 0.00001 -0.00001 2.53688 R70 2.29281 -0.00001 -0.00001 0.00001 0.00000 2.29281 R71 6.59072 0.00001 0.00052 0.00061 0.00113 6.59185 R72 2.72153 0.00000 0.00002 0.00001 0.00003 2.72157 R73 4.91274 0.00001 -0.00036 0.00002 -0.00033 4.91241 R74 2.06683 0.00000 -0.00001 0.00000 -0.00001 2.06682 R75 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17711 0.00000 0.00000 0.00000 0.00000 2.17711 A2 2.14669 -0.00006 0.00015 -0.00011 0.00004 2.14673 A3 1.95519 0.00007 -0.00015 0.00012 -0.00003 1.95516 A4 1.93704 0.00000 0.00004 0.00003 0.00007 1.93711 A5 1.94159 0.00001 -0.00014 -0.00004 -0.00018 1.94142 A6 1.97273 0.00005 0.00011 0.00002 0.00014 1.97286 A7 1.84796 0.00001 -0.00008 -0.00004 -0.00012 1.84784 A8 1.91916 0.00001 0.00016 0.00000 0.00016 1.91932 A9 1.83899 -0.00008 -0.00012 0.00002 -0.00009 1.83890 A10 1.96870 -0.00002 0.00000 -0.00005 -0.00005 1.96865 A11 1.85570 -0.00001 0.00007 -0.00002 0.00004 1.85574 A12 1.93209 0.00003 -0.00009 0.00003 -0.00007 1.93203 A13 1.85964 0.00002 -0.00008 0.00004 -0.00004 1.85960 A14 1.98088 -0.00002 0.00001 0.00000 0.00001 1.98089 A15 1.85717 0.00001 0.00012 0.00001 0.00012 1.85730 A16 1.94054 0.00003 0.00006 0.00000 0.00005 1.94060 A17 1.89128 -0.00002 0.00013 -0.00003 0.00010 1.89138 A18 1.85898 0.00000 -0.00001 0.00002 0.00001 1.85899 A19 1.89799 0.00000 0.00013 0.00006 0.00019 1.89818 A20 1.95503 -0.00001 -0.00024 -0.00006 -0.00029 1.95473 A21 1.91895 0.00001 -0.00006 0.00001 -0.00006 1.91890 A22 2.13441 -0.00001 -0.00005 -0.00001 -0.00006 2.13435 A23 2.07630 0.00000 0.00005 0.00000 0.00005 2.07635 A24 2.07232 0.00001 0.00000 0.00001 0.00000 2.07232 A25 1.99651 -0.00002 -0.00006 0.00001 -0.00005 1.99646 A26 2.06214 0.00006 0.00007 -0.00010 -0.00003 2.06211 A27 1.90795 0.00002 0.00007 -0.00001 0.00007 1.90802 A28 1.90297 -0.00001 -0.00001 -0.00002 -0.00003 1.90294 A29 2.09681 0.00005 0.00001 0.00000 0.00001 2.09681 A30 2.08868 -0.00003 0.00006 0.00000 0.00006 2.08875 A31 2.09732 -0.00001 -0.00008 0.00000 -0.00008 2.09724 A32 2.11804 0.00001 0.00004 0.00002 0.00007 2.11811 A33 1.93304 0.00000 0.00007 0.00000 0.00007 1.93311 A34 1.91848 0.00001 -0.00014 0.00000 -0.00014 1.91834 A35 1.83202 -0.00001 0.00001 0.00000 0.00001 1.83203 A36 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A37 1.92085 0.00000 0.00006 -0.00002 0.00004 1.92089 A38 1.92965 0.00000 0.00001 0.00001 0.00002 1.92967 A39 1.90875 -0.00001 -0.00010 -0.00005 -0.00016 1.90860 A40 1.92738 0.00001 0.00018 -0.00006 0.00012 1.92750 A41 1.91876 0.00000 0.00007 0.00019 0.00026 1.91902 A42 1.91688 0.00000 0.00001 0.00001 0.00002 1.91690 A43 1.87865 0.00001 -0.00021 -0.00006 -0.00028 1.87838 A44 1.91278 -0.00001 0.00004 -0.00002 0.00002 1.91280 A45 1.86669 0.00000 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-0.00030 -0.00011 -2.87141 D197 1.34170 -0.00001 0.00006 -0.00031 -0.00025 1.34145 D198 -0.14977 0.00000 -0.00019 0.00006 -0.00013 -0.14990 D199 3.03996 0.00000 -0.00019 0.00010 -0.00009 3.03987 D200 -2.61524 0.00001 -0.00050 0.00010 -0.00040 -2.61564 D201 -1.69215 -0.00001 -0.00094 -0.00097 -0.00191 -1.69406 D202 -2.00780 -0.00001 -0.00088 -0.00080 -0.00168 -2.00947 D203 -2.31160 -0.00001 -0.00069 -0.00076 -0.00146 -2.31305 D204 0.74757 0.00000 -0.00048 -0.00070 -0.00117 0.74639 D205 0.43192 0.00001 -0.00041 -0.00052 -0.00094 0.43099 D206 0.12812 0.00000 -0.00023 -0.00049 -0.00072 0.12741 D207 -1.07380 0.00000 0.00104 -0.00011 0.00093 -1.07287 D208 1.08773 0.00000 0.00102 -0.00008 0.00094 1.08867 D209 -3.13207 0.00000 0.00103 -0.00008 0.00094 -3.13112 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007518 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-4.664064D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:28:43 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732341 -0.039568 1.678654 2 6 0 -3.337257 -1.461573 -0.153130 3 6 0 -4.488455 -0.779286 -0.913105 4 6 0 -4.674838 0.694232 -0.514419 5 6 0 -4.250222 0.930876 0.917054 6 1 0 -5.405731 -1.301443 -0.616502 7 1 0 -4.049189 1.315540 -1.177354 8 1 0 -4.387576 1.920206 1.346202 9 1 0 -3.321173 -2.531853 -0.349090 10 8 0 -3.497180 -1.325839 1.255536 11 8 0 -2.059311 -0.892578 -0.445627 12 8 0 -4.351283 -0.973044 -2.306290 13 1 0 -3.771761 -0.280435 -2.672654 14 8 0 -6.049366 0.997848 -0.719618 15 1 0 -6.163082 1.961013 -0.725168 16 6 0 -3.215495 0.199782 3.074809 17 8 0 -3.686180 -0.510283 4.089038 18 8 0 -2.337462 1.030567 3.261345 19 6 0 -4.792871 -1.428652 3.916824 20 1 0 -5.578191 -0.978374 3.304631 21 1 0 -4.439468 -2.355294 3.462479 22 1 0 -5.164151 -1.613689 4.923825 23 6 0 -0.379435 -0.261366 -1.933318 24 6 0 0.949918 -1.057751 -0.042558 25 6 0 0.961438 -2.351324 -0.860587 26 6 0 -0.496664 -2.681918 -1.272023 27 6 0 -1.332508 -1.403581 -1.573043 28 1 0 0.232623 -0.556476 -2.796148 29 1 0 1.330284 -3.152389 -0.207386 30 1 0 -0.425351 -3.253304 -2.206901 31 1 0 -2.019908 -1.598193 -2.396871 32 1 0 0.276282 -1.223367 0.808983 33 8 0 0.467555 0.053023 -0.821376 34 8 0 2.151135 -0.662819 0.557340 35 8 0 1.747276 -2.244195 -2.034194 36 1 0 2.664279 -2.479021 -1.781950 37 8 0 -1.177297 -3.409912 -0.262524 38 1 0 -0.851937 -4.323674 -0.273382 39 6 0 -1.178600 0.977412 -2.335091 40 8 0 -0.703490 2.116717 -1.812115 41 8 0 -2.135779 0.925007 -3.081893 42 6 0 -1.327179 3.337628 -2.285544 43 1 0 -0.731078 4.143770 -1.859858 44 1 0 -1.307594 3.369802 -3.376078 45 1 0 -2.363296 3.393566 -1.942534 46 6 0 3.752084 1.137060 0.306624 47 6 0 5.191147 0.099750 1.899320 48 6 0 4.864246 -1.292702 1.342656 49 6 0 4.423971 -1.192531 -0.122701 50 6 0 3.244200 -0.222253 -0.252928 51 1 0 4.621885 1.441225 -0.285735 52 1 0 4.039281 -1.715192 1.921328 53 1 0 5.257127 -0.791938 -0.720284 54 1 0 2.933136 -0.121175 -1.296095 55 1 0 5.298781 0.072710 2.987531 56 8 0 4.128902 1.012701 1.671171 57 8 0 6.395245 0.498270 1.274561 58 1 0 6.780227 1.236930 1.772961 59 8 0 5.952111 -2.192841 1.463206 60 1 0 6.753839 -1.693513 1.223479 61 8 0 4.066358 -2.479567 -0.609769 62 1 0 4.744066 -3.097389 -0.278870 63 6 0 2.660061 2.204409 0.238869 64 8 0 2.547151 2.946986 -0.873797 65 8 0 1.857594 2.372532 1.133230 66 6 0 3.510522 2.919013 -1.943977 67 1 0 4.495227 3.244229 -1.596422 68 1 0 3.574646 1.928623 -2.403324 69 1 0 3.136966 3.631566 -2.679137 70 19 0 -0.609104 1.564287 1.273631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387336 0.0581420 0.0566569 Leave Link 202 at Thu Oct 23 00:28:43 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.9617834311 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= 70 NActive= 70 NUniq= 70 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 00:28:43 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:28:45 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:28:45 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= 0.000069 -0.000134 0.000581 Rot= 1.000000 -0.000055 -0.000018 -0.000015 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 00:28:46 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00142616103 DIIS: error= 7.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00142616103 IErMin= 1 ErrMin= 7.46D-05 ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=6.77D-04 OVMax= 7.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.01D-06 CP: 1.00D+00 E= -2772.00143611678 Delta-E= -0.000009955753 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143611678 IErMin= 2 ErrMin= 7.46D-06 ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.105D+01 Coeff: -0.546D-01 0.105D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=8.38D-05 DE=-9.96D-06 OVMax= 1.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.07D+00 E= -2772.00143608079 Delta-E= 0.000000035991 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00143611678 IErMin= 2 ErrMin= 7.46D-06 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.673D+00 0.378D+00 Coeff: -0.504D-01 0.673D+00 0.378D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.21D-07 MaxDP=5.95D-05 DE= 3.60D-08 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.42D-07 CP: 1.00D+00 1.09D+00 5.00D-01 E= -2772.00143627077 Delta-E= -0.000000189975 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143627077 IErMin= 4 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.259D+00 0.198D+00 0.565D+00 Coeff: -0.220D-01 0.259D+00 0.198D+00 0.565D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=2.06D-05 DE=-1.90D-07 OVMax= 2.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.59D-01 E= -2772.00143627641 Delta-E= -0.000000005639 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143627641 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 9.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.734D-01 0.741D-01 0.364D+00 0.496D+00 Coeff: -0.706D-02 0.734D-01 0.741D-01 0.364D+00 0.496D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=7.87D-06 DE=-5.64D-09 OVMax= 9.48D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.09D+00 5.19D-01 8.23D-01 6.51D-01 E= -2772.00143627835 Delta-E= -0.000000001941 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143627835 IErMin= 6 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03-0.136D-02 0.752D-02 0.852D-01 0.225D+00 0.684D+00 Coeff: -0.258D-03-0.136D-02 0.752D-02 0.852D-01 0.225D+00 0.684D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.24D-06 DE=-1.94D-09 OVMax= 1.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.09D+00 5.24D-01 8.37D-01 6.97D-01 CP: 7.63D-01 E= -2772.00143627812 Delta-E= 0.000000000231 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2772.00143627835 IErMin= 7 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.620D-02-0.139D-02 0.173D-01 0.819D-01 0.359D+00 Coeff-Com: 0.549D+00 Coeff: 0.379D-03-0.620D-02-0.139D-02 0.173D-01 0.819D-01 0.359D+00 Coeff: 0.549D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=3.94D-07 DE= 2.31D-10 OVMax= 4.63D-07 SCF Done: E(RB3LYP) = -2772.00143628 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0072 KE= 2.752220021367D+03 PE=-1.846615483203D+04 EE= 6.948971590957D+03 Leave Link 502 at Thu Oct 23 00:30:45 2014, MaxMem= 1048576000 cpu: 943.8 (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 00:30:45 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:30:45 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 00:31:40 2014, MaxMem= 1048576000 cpu: 435.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.68994754D+00 1.22047896D+00-9.95894392D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054156 -0.000104771 0.000037853 2 6 -0.000014354 -0.000000490 -0.000070852 3 6 -0.000010352 0.000002193 -0.000021241 4 6 0.000028086 -0.000029050 0.000021725 5 6 -0.000008664 0.000053993 -0.000019987 6 1 0.000011554 -0.000009528 0.000001829 7 1 0.000001826 -0.000012270 -0.000013224 8 1 -0.000002310 -0.000002990 -0.000008481 9 1 0.000011170 0.000008673 0.000012715 10 8 -0.000029919 0.000052017 0.000013531 11 8 -0.000019687 -0.000002290 0.000081846 12 8 0.000002655 0.000021441 0.000005927 13 1 0.000000022 -0.000011228 -0.000003739 14 8 -0.000011529 0.000000086 -0.000012600 15 1 0.000000343 0.000003009 -0.000004875 16 6 -0.000035665 0.000023655 -0.000031315 17 8 0.000008719 -0.000007737 -0.000008374 18 8 -0.000000392 0.000021954 -0.000012206 19 6 0.000006049 0.000008529 0.000004241 20 1 -0.000006108 0.000006084 -0.000004108 21 1 -0.000007763 0.000008204 0.000000741 22 1 -0.000007216 0.000009940 -0.000002891 23 6 0.000037723 0.000037926 -0.000004181 24 6 0.000017214 -0.000015130 0.000021256 25 6 0.000020871 0.000026976 0.000009171 26 6 -0.000093815 0.000000475 0.000061783 27 6 0.000042306 -0.000080053 -0.000065468 28 1 -0.000000307 -0.000009654 0.000005003 29 1 -0.000002039 -0.000001276 0.000001325 30 1 0.000025917 -0.000002043 0.000000172 31 1 -0.000002968 0.000002065 0.000015508 32 1 -0.000003060 0.000001714 -0.000003590 33 8 -0.000011094 -0.000015176 -0.000033646 34 8 -0.000036858 -0.000008008 0.000016780 35 8 -0.000009662 -0.000007804 0.000000119 36 1 0.000006899 0.000003232 0.000002783 37 8 0.000031644 0.000025551 -0.000047888 38 1 -0.000009013 -0.000001102 0.000011713 39 6 -0.000044332 -0.000025953 -0.000017149 40 8 0.000042799 -0.000001494 0.000007738 41 8 0.000031881 0.000003399 0.000017534 42 6 -0.000041137 0.000005068 -0.000009766 43 1 0.000003502 -0.000004830 -0.000002831 44 1 0.000024832 -0.000002543 -0.000007033 45 1 0.000012202 -0.000007624 -0.000009582 46 6 -0.000043936 -0.000041011 0.000047321 47 6 -0.000029794 0.000009791 0.000009833 48 6 -0.000000903 -0.000019180 -0.000018792 49 6 0.000014282 -0.000026594 0.000018808 50 6 0.000037059 0.000042900 -0.000028116 51 1 0.000001024 0.000013179 -0.000005489 52 1 0.000006403 0.000004324 0.000005429 53 1 0.000000613 -0.000001986 0.000011041 54 1 0.000000250 -0.000016382 0.000016003 55 1 -0.000004505 0.000002455 -0.000002767 56 8 0.000015793 0.000004120 -0.000016580 57 8 0.000007561 0.000006599 -0.000000445 58 1 0.000000207 0.000008347 0.000004322 59 8 -0.000010124 0.000011730 0.000009781 60 1 -0.000002496 0.000006517 0.000012276 61 8 0.000000294 0.000015236 0.000019733 62 1 -0.000006430 0.000001332 -0.000000201 63 6 -0.000000917 0.000003002 -0.000049796 64 8 0.000025507 0.000029654 -0.000000553 65 8 0.000007861 0.000017605 -0.000027231 66 6 -0.000018482 -0.000019766 0.000005586 67 1 0.000004924 0.000001010 -0.000002037 68 1 0.000007906 -0.000000871 0.000002496 69 1 0.000003055 -0.000004826 -0.000004427 70 19 -0.000029276 -0.000010323 0.000057539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104771 RMS 0.000023668 Leave Link 716 at Thu Oct 23 00:31:40 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 0.000060711 RMS 0.000011798 Search for a local minimum. Step number 39 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11798D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -8.16D-07 DEPred=-4.66D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 2.18D-02 DXMaxT set to 6.56D-01 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 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00180 0.00260 0.00279 0.00387 Eigenvalues --- 0.00522 0.00614 0.00653 0.00683 0.00847 Eigenvalues --- 0.00925 0.01200 0.01364 0.01392 0.01458 Eigenvalues --- 0.01513 0.01548 0.01575 0.01579 0.01598 Eigenvalues --- 0.01683 0.01698 0.01759 0.01850 0.01959 Eigenvalues --- 0.02121 0.02164 0.02323 0.02348 0.02540 Eigenvalues --- 0.02712 0.02950 0.02979 0.03194 0.03432 Eigenvalues --- 0.03575 0.03660 0.03811 0.03823 0.04053 Eigenvalues --- 0.04216 0.04258 0.04503 0.04544 0.04651 Eigenvalues --- 0.04748 0.04865 0.04967 0.04993 0.05047 Eigenvalues --- 0.05180 0.05314 0.05319 0.05460 0.05556 Eigenvalues --- 0.05636 0.05891 0.05975 0.06091 0.06218 Eigenvalues --- 0.06360 0.06513 0.06719 0.06819 0.06942 Eigenvalues --- 0.06998 0.07132 0.07217 0.07330 0.07488 Eigenvalues --- 0.07518 0.07774 0.07911 0.08406 0.08955 Eigenvalues --- 0.09129 0.09233 0.09325 0.09882 0.10088 Eigenvalues --- 0.10171 0.10323 0.10577 0.10807 0.10817 Eigenvalues --- 0.10860 0.11696 0.11865 0.12839 0.13371 Eigenvalues --- 0.13477 0.14086 0.15286 0.15317 0.15683 Eigenvalues --- 0.15908 0.15970 0.15994 0.16000 0.16004 Eigenvalues --- 0.16012 0.16014 0.16019 0.16040 0.16109 Eigenvalues --- 0.16215 0.16247 0.16688 0.16911 0.17202 Eigenvalues --- 0.17346 0.17768 0.18298 0.19057 0.19341 Eigenvalues --- 0.19539 0.20087 0.20481 0.20632 0.20845 Eigenvalues --- 0.21211 0.21877 0.22816 0.23007 0.23263 Eigenvalues --- 0.24141 0.24537 0.24889 0.25255 0.25569 Eigenvalues --- 0.25907 0.26097 0.26549 0.26849 0.26962 Eigenvalues --- 0.27328 0.27552 0.28414 0.28560 0.30128 Eigenvalues --- 0.31146 0.31207 0.31265 0.31409 0.31473 Eigenvalues --- 0.31600 0.31628 0.31753 0.31791 0.31808 Eigenvalues --- 0.31845 0.31983 0.32073 0.32105 0.32680 Eigenvalues --- 0.33311 0.33684 0.33884 0.34010 0.34048 Eigenvalues --- 0.34137 0.34147 0.34168 0.34219 0.34402 Eigenvalues --- 0.34410 0.34616 0.35229 0.36358 0.38109 Eigenvalues --- 0.38650 0.40311 0.40890 0.41817 0.42227 Eigenvalues --- 0.42671 0.43136 0.43670 0.43727 0.43908 Eigenvalues --- 0.44078 0.44445 0.44840 0.45298 0.45508 Eigenvalues --- 0.45843 0.46499 0.48645 0.50699 0.54516 Eigenvalues --- 0.55070 0.55544 0.56719 0.57380 0.57664 Eigenvalues --- 0.57758 0.58134 0.58158 0.58352 0.62760 Eigenvalues --- 0.80485 0.98016 1.00204 6.13291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.24236552D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.35D-06 SmlDif= 1.00D-05 RMS Error= 0.3555242303D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.46746 -0.21560 -0.61660 0.28736 0.07737 Iteration 1 RMS(Cart)= 0.00107553 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ITry= 1 IFail=0 DXMaxC= 6.07D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52828 0.00003 0.00004 0.00001 0.00006 2.52834 R2 2.59713 -0.00004 -0.00004 -0.00004 -0.00008 2.59706 R3 2.84946 -0.00004 -0.00009 -0.00002 -0.00012 2.84934 R4 2.90817 -0.00001 -0.00003 0.00001 -0.00002 2.90816 R5 2.05638 -0.00001 -0.00001 0.00000 -0.00002 2.05637 R6 2.69134 0.00002 0.00027 -0.00003 0.00023 2.69158 R7 2.70069 -0.00002 -0.00026 0.00007 -0.00019 2.70050 R8 2.90609 -0.00002 -0.00006 0.00000 -0.00006 2.90603 R9 2.07183 0.00000 -0.00001 0.00001 0.00000 2.07183 R10 2.67069 -0.00001 0.00003 -0.00003 0.00000 2.67069 R11 2.85681 -0.00002 -0.00005 -0.00001 -0.00006 2.85675 R12 2.08465 0.00000 -0.00007 0.00001 -0.00006 2.08460 R13 2.68821 0.00001 0.00020 -0.00003 0.00017 2.68837 R14 2.05434 -0.00001 -0.00002 0.00000 -0.00002 2.05432 R15 2.71255 0.00004 -0.00001 0.00009 0.00009 2.71264 R16 1.84166 -0.00001 -0.00002 0.00000 -0.00002 1.84164 R17 1.83279 0.00000 0.00000 -0.00001 -0.00001 1.83278 R18 2.50301 0.00000 -0.00001 0.00000 -0.00001 2.50301 R19 2.31130 0.00001 0.00002 0.00001 0.00003 2.31133 R20 2.73705 -0.00001 0.00005 -0.00003 0.00002 2.73707 R21 2.06513 0.00000 -0.00001 0.00001 0.00000 2.06513 R22 2.06144 0.00000 -0.00001 0.00000 -0.00001 2.06143 R23 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R24 2.89246 0.00002 0.00001 0.00003 0.00004 2.89250 R25 2.07542 0.00000 0.00003 0.00001 0.00004 2.07545 R26 2.70742 -0.00004 -0.00014 -0.00001 -0.00015 2.70727 R27 2.88742 -0.00001 0.00002 -0.00002 0.00001 2.88743 R28 2.89235 -0.00001 0.00002 -0.00001 0.00001 2.89236 R29 2.07555 0.00000 -0.00001 0.00001 0.00001 2.07556 R30 2.72085 0.00000 0.00007 -0.00007 0.00001 2.72085 R31 2.64479 -0.00002 -0.00008 0.00002 -0.00007 2.64472 R32 2.93038 0.00002 0.00000 0.00006 0.00006 2.93044 R33 2.07390 0.00000 -0.00001 0.00001 0.00000 2.07390 R34 2.67673 0.00000 -0.00002 0.00002 0.00000 2.67673 R35 2.94178 -0.00005 -0.00017 -0.00002 -0.00019 2.94159 R36 2.07488 0.00000 0.00001 0.00002 0.00002 2.07491 R37 2.68070 -0.00006 -0.00002 -0.00007 -0.00010 2.68060 R38 2.06065 -0.00001 -0.00003 0.00001 -0.00002 2.06063 R39 2.70265 0.00002 -0.00008 0.00009 0.00001 2.70267 R40 1.85122 0.00000 -0.00001 0.00001 -0.00001 1.85122 R41 1.83307 0.00000 0.00000 -0.00001 -0.00001 1.83306 R42 2.53339 0.00001 -0.00006 0.00000 -0.00006 2.53334 R43 2.29635 -0.00004 0.00000 0.00000 0.00000 2.29635 R44 6.99240 0.00002 0.00231 0.00095 0.00326 6.99566 R45 2.74092 0.00001 -0.00005 0.00001 -0.00004 2.74087 R46 5.92661 0.00000 0.00298 0.00183 0.00481 5.93142 R47 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R48 2.06204 0.00000 0.00001 -0.00001 0.00000 2.06204 R49 2.06519 -0.00001 0.00000 0.00000 0.00000 2.06519 R50 7.63601 -0.00001 0.00298 0.00177 0.00475 7.64076 R51 2.93898 -0.00001 0.00004 -0.00008 -0.00005 2.93894 R52 2.07006 0.00001 0.00000 0.00002 0.00003 2.07008 R53 2.68544 -0.00002 0.00000 -0.00003 -0.00003 2.68541 R54 2.88846 0.00000 -0.00005 0.00002 -0.00004 2.88843 R55 2.90038 0.00000 -0.00006 0.00009 0.00002 2.90041 R56 2.06709 -0.00001 -0.00001 0.00000 -0.00001 2.06708 R57 2.68174 -0.00001 -0.00007 0.00000 -0.00007 2.68167 R58 2.67180 0.00001 0.00006 0.00001 0.00006 2.67187 R59 2.89760 -0.00002 -0.00004 0.00000 -0.00004 2.89757 R60 2.06485 -0.00001 -0.00001 0.00000 -0.00001 2.06484 R61 2.67797 -0.00002 0.00003 -0.00004 -0.00001 2.67796 R62 2.89706 0.00001 0.00001 0.00000 0.00000 2.89706 R63 2.08018 0.00000 -0.00001 0.00000 -0.00001 2.08018 R64 2.68686 -0.00002 -0.00001 -0.00002 -0.00004 2.68682 R65 2.06593 -0.00001 -0.00004 -0.00001 -0.00005 2.06588 R66 1.83433 0.00000 0.00000 0.00000 0.00000 1.83433 R67 1.84146 0.00000 0.00000 -0.00001 -0.00001 1.84145 R68 1.84235 -0.00001 0.00001 -0.00002 -0.00001 1.84234 R69 2.53688 0.00000 -0.00001 -0.00001 -0.00002 2.53686 R70 2.29281 0.00000 0.00000 0.00000 0.00000 2.29281 R71 6.59185 0.00001 0.00069 0.00024 0.00093 6.59278 R72 2.72157 -0.00001 0.00001 -0.00003 -0.00002 2.72155 R73 4.91241 0.00001 0.00017 -0.00003 0.00014 4.91254 R74 2.06682 0.00000 0.00000 0.00001 0.00001 2.06682 R75 2.06662 0.00000 0.00000 0.00000 -0.00001 2.06662 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17711 0.00000 -0.00004 0.00000 -0.00003 2.17707 A2 2.14673 -0.00006 -0.00016 -0.00006 -0.00021 2.14651 A3 1.95516 0.00006 0.00020 0.00006 0.00026 1.95542 A4 1.93711 0.00000 0.00007 0.00002 0.00009 1.93720 A5 1.94142 0.00001 -0.00015 0.00001 -0.00015 1.94127 A6 1.97286 0.00002 0.00018 0.00002 0.00020 1.97307 A7 1.84784 0.00000 -0.00013 0.00001 -0.00012 1.84772 A8 1.91932 0.00000 0.00008 -0.00004 0.00004 1.91936 A9 1.83890 -0.00004 -0.00008 -0.00002 -0.00010 1.83880 A10 1.96865 -0.00001 -0.00004 -0.00002 -0.00005 1.96860 A11 1.85574 -0.00001 -0.00002 -0.00004 -0.00007 1.85568 A12 1.93203 0.00002 0.00000 0.00004 0.00005 1.93207 A13 1.85960 0.00002 0.00000 0.00005 0.00005 1.85965 A14 1.98089 -0.00002 -0.00003 -0.00001 -0.00004 1.98085 A15 1.85730 0.00000 0.00009 -0.00002 0.00007 1.85737 A16 1.94060 0.00002 0.00008 0.00001 0.00009 1.94069 A17 1.89138 -0.00002 0.00003 -0.00004 -0.00002 1.89136 A18 1.85899 0.00000 -0.00001 0.00003 0.00002 1.85901 A19 1.89818 0.00000 0.00015 -0.00001 0.00013 1.89832 A20 1.95473 0.00000 -0.00018 0.00000 -0.00018 1.95455 A21 1.91890 0.00000 -0.00006 0.00001 -0.00005 1.91885 A22 2.13435 -0.00001 -0.00004 -0.00001 -0.00005 2.13430 A23 2.07635 0.00000 0.00001 0.00002 0.00003 2.07638 A24 2.07232 0.00000 0.00003 -0.00001 0.00001 2.07234 A25 1.99646 -0.00001 -0.00005 0.00000 -0.00005 1.99641 A26 2.06211 0.00003 -0.00005 -0.00007 -0.00012 2.06199 A27 1.90802 0.00001 0.00006 -0.00002 0.00004 1.90806 A28 1.90294 0.00000 -0.00004 0.00001 -0.00003 1.90291 A29 2.09681 0.00002 0.00005 -0.00001 0.00004 2.09685 A30 2.08875 -0.00003 0.00002 0.00001 0.00003 2.08877 A31 2.09724 0.00000 -0.00007 0.00001 -0.00007 2.09717 A32 2.11811 0.00001 0.00006 -0.00002 0.00004 2.11814 A33 1.93311 0.00000 0.00001 0.00000 0.00001 1.93312 A34 1.91834 0.00001 -0.00002 0.00001 -0.00001 1.91833 A35 1.83203 0.00000 -0.00002 0.00001 -0.00001 1.83202 A36 1.92782 0.00000 0.00001 -0.00001 0.00000 1.92782 A37 1.92089 0.00000 0.00001 -0.00001 0.00000 1.92089 A38 1.92967 0.00000 0.00003 0.00000 0.00002 1.92969 A39 1.90860 -0.00001 -0.00012 0.00000 -0.00011 1.90848 A40 1.92750 0.00000 0.00009 -0.00005 0.00003 1.92753 A41 1.91902 -0.00001 0.00015 0.00004 0.00019 1.91921 A42 1.91690 0.00000 0.00003 0.00000 0.00003 1.91693 A43 1.87838 0.00001 -0.00014 0.00007 -0.00007 1.87831 A44 1.91280 0.00000 -0.00001 -0.00007 -0.00008 1.91272 A45 1.86664 0.00000 0.00001 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0.00000 -0.00033 -0.00001 -0.00034 1.34111 D198 -0.14990 0.00000 0.00029 0.00003 0.00032 -0.14958 D199 3.03987 0.00000 0.00018 -0.00009 0.00009 3.03997 D200 -2.61564 0.00001 0.00014 0.00004 0.00018 -2.61545 D201 -1.69406 0.00000 -0.00087 -0.00060 -0.00147 -1.69554 D202 -2.00947 0.00000 -0.00076 -0.00052 -0.00127 -2.01074 D203 -2.31305 -0.00001 -0.00067 -0.00049 -0.00117 -2.31422 D204 0.74639 0.00000 -0.00049 -0.00039 -0.00088 0.74551 D205 0.43099 0.00000 -0.00038 -0.00031 -0.00068 0.43030 D206 0.12741 0.00000 -0.00029 -0.00028 -0.00058 0.12683 D207 -1.07287 -0.00001 0.00026 -0.00022 0.00004 -1.07283 D208 1.08867 -0.00001 0.00025 -0.00023 0.00002 1.08869 D209 -3.13112 0.00000 0.00027 -0.00022 0.00005 -3.13107 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006071 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-2.610973D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:31:40 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732362 -0.040016 1.678917 2 6 0 -3.337381 -1.461624 -0.153239 3 6 0 -4.488341 -0.778883 -0.913149 4 6 0 -4.674334 0.694547 -0.514086 5 6 0 -4.249666 0.930841 0.917398 6 1 0 -5.405730 -1.300922 -0.616697 7 1 0 -4.048718 1.315851 -1.177007 8 1 0 -4.386751 1.920123 1.346717 9 1 0 -3.321481 -2.531866 -0.349373 10 8 0 -3.497694 -1.326249 1.255542 11 8 0 -2.059275 -0.892889 -0.445039 12 8 0 -4.351105 -0.972244 -2.306382 13 1 0 -3.771750 -0.279427 -2.672590 14 8 0 -6.048911 0.998559 -0.718982 15 1 0 -6.162090 1.961771 -0.726111 16 6 0 -3.216051 0.199054 3.075251 17 8 0 -3.686303 -0.511923 4.089037 18 8 0 -2.338616 1.030351 3.262410 19 6 0 -4.792922 -1.430325 3.916468 20 1 0 -5.577988 -0.980140 3.303884 21 1 0 -4.439309 -2.357010 3.462386 22 1 0 -5.164628 -1.615227 4.923339 23 6 0 -0.379495 -0.261006 -1.932787 24 6 0 0.949773 -1.057835 -0.042205 25 6 0 0.961287 -2.351262 -0.860475 26 6 0 -0.496752 -2.681701 -1.272382 27 6 0 -1.332580 -1.403342 -1.572832 28 1 0 0.232536 -0.555995 -2.795705 29 1 0 1.329967 -3.152431 -0.207309 30 1 0 -0.424998 -3.252419 -2.207649 31 1 0 -2.020154 -1.597631 -2.396575 32 1 0 0.276098 -1.223596 0.809281 33 8 0 0.467461 0.053095 -0.820839 34 8 0 2.150978 -0.662940 0.557658 35 8 0 1.747337 -2.243974 -2.033925 36 1 0 2.664278 -2.479018 -1.781668 37 8 0 -1.177686 -3.410396 -0.263666 38 1 0 -0.852342 -4.324153 -0.274969 39 6 0 -1.178412 0.978006 -2.334340 40 8 0 -0.702430 2.117131 -1.811840 41 8 0 -2.135837 0.925926 -3.080846 42 6 0 -1.325664 3.338264 -2.285225 43 1 0 -0.727865 4.144193 -1.861527 44 1 0 -1.308214 3.369405 -3.375826 45 1 0 -2.361022 3.395624 -1.940157 46 6 0 3.751720 1.137178 0.306039 47 6 0 5.190786 0.100743 1.899252 48 6 0 4.864088 -1.292030 1.343236 49 6 0 4.423765 -1.192619 -0.122138 50 6 0 3.243950 -0.222448 -0.252790 51 1 0 4.621506 1.441020 -0.286532 52 1 0 4.039245 -1.714394 1.922165 53 1 0 5.256928 -0.792336 -0.719913 54 1 0 2.932858 -0.121949 -1.295979 55 1 0 5.298347 0.074232 2.987479 56 8 0 4.128591 1.013575 1.670626 57 8 0 6.394944 0.499072 1.274411 58 1 0 6.779691 1.238144 1.772383 59 8 0 5.952124 -2.191906 1.464138 60 1 0 6.753797 -1.692350 1.224713 61 8 0 4.065981 -2.479824 -0.608577 62 1 0 4.743782 -3.097557 -0.277722 63 6 0 2.659787 2.204549 0.237625 64 8 0 2.546818 2.946459 -0.875470 65 8 0 1.857514 2.373457 1.132011 66 6 0 3.509995 2.917393 -1.945780 67 1 0 4.494902 3.242449 -1.598634 68 1 0 3.573660 1.926665 -2.404454 69 1 0 3.136615 3.629609 -2.681357 70 19 0 -0.608491 1.563552 1.276301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387240 0.0581472 0.0566576 Leave Link 202 at Thu Oct 23 00:31:40 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.9580510648 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= 70 NActive= 70 NUniq= 70 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 00:31:40 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:31:42 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:31:42 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000039 0.000036 0.000383 Rot= 1.000000 -0.000027 -0.000006 -0.000009 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 00:31:43 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143100979 DIIS: error= 5.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143100979 IErMin= 1 ErrMin= 5.52D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=3.11D-04 OVMax= 3.56D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 E= -2772.00143657347 Delta-E= -0.000005563677 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143657347 IErMin= 2 ErrMin= 5.80D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.105D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=7.03D-05 DE=-5.56D-06 OVMax= 1.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.86D-07 CP: 1.00D+00 1.06D+00 E= -2772.00143652280 Delta-E= 0.000000050670 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00143657347 IErMin= 2 ErrMin= 5.80D-06 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 7.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.683D+00 0.368D+00 Coeff: -0.507D-01 0.683D+00 0.368D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=6.00D-05 DE= 5.07D-08 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 1.08D+00 4.56D-01 E= -2772.00143666462 Delta-E= -0.000000141827 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143666462 IErMin= 4 ErrMin= 3.11D-06 ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 7.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.245D+00 0.190D+00 0.586D+00 Coeff: -0.205D-01 0.245D+00 0.190D+00 0.586D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.76D-05 DE=-1.42D-07 OVMax= 2.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.08D+00 4.76D-01 7.25D-01 E= -2772.00143666833 Delta-E= -0.000000003703 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143666833 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.742D-01 0.758D-01 0.370D+00 0.486D+00 Coeff: -0.684D-02 0.742D-01 0.758D-01 0.370D+00 0.486D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=5.78D-06 DE=-3.70D-09 OVMax= 6.09D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 1.00D+00 1.08D+00 4.83D-01 7.95D-01 6.39D-01 E= -2772.00143666951 Delta-E= -0.000000001182 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143666951 IErMin= 6 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-11 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-03 0.273D-02 0.112D-01 0.945D-01 0.215D+00 0.677D+00 Coeff: -0.569D-03 0.273D-02 0.112D-01 0.945D-01 0.215D+00 0.677D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.08D-06 DE=-1.18D-09 OVMax= 1.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.87D-09 CP: 1.00D+00 1.09D+00 4.85D-01 8.07D-01 6.84D-01 CP: 7.48D-01 E= -2772.00143666931 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2772.00143666951 IErMin= 7 ErrMin= 6.76D-08 ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 5.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.554D-02-0.432D-03 0.215D-01 0.824D-01 0.404D+00 Coeff-Com: 0.498D+00 Coeff: 0.294D-03-0.554D-02-0.432D-03 0.215D-01 0.824D-01 0.404D+00 Coeff: 0.498D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=5.21D-07 DE= 2.04D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -2772.00143667 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0072 KE= 2.752220603362D+03 PE=-1.846614820208D+04 EE= 6.948968110983D+03 Leave Link 502 at Thu Oct 23 00:33:40 2014, MaxMem= 1048576000 cpu: 933.3 (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 00:33:40 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:33:40 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 00:34:35 2014, MaxMem= 1048576000 cpu: 437.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69162750D+00 1.21905689D+00-9.92640938D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023230 -0.000058058 0.000013391 2 6 -0.000038464 -0.000008221 0.000012174 3 6 0.000007455 0.000000249 -0.000020000 4 6 -0.000021638 -0.000005008 0.000014411 5 6 -0.000000357 0.000031527 -0.000012686 6 1 0.000007419 -0.000009484 -0.000003167 7 1 0.000008049 -0.000005881 -0.000010285 8 1 -0.000001363 -0.000001684 -0.000008063 9 1 0.000007147 0.000001145 0.000002471 10 8 -0.000021644 0.000031277 -0.000017285 11 8 0.000021250 0.000017183 0.000039479 12 8 -0.000013490 0.000004590 0.000004682 13 1 0.000011902 -0.000008066 -0.000001117 14 8 0.000017267 -0.000005880 -0.000017707 15 1 -0.000002013 0.000003052 -0.000000169 16 6 -0.000002761 0.000001121 -0.000017449 17 8 -0.000010367 -0.000004957 -0.000007699 18 8 0.000003246 0.000026231 -0.000013669 19 6 0.000008154 0.000011686 0.000007099 20 1 -0.000006251 0.000005077 -0.000003418 21 1 -0.000006372 0.000006933 -0.000000155 22 1 -0.000007843 0.000007385 -0.000003220 23 6 0.000003471 0.000019974 -0.000027043 24 6 -0.000002156 -0.000006801 -0.000009139 25 6 0.000016560 0.000024096 0.000030989 26 6 -0.000063407 -0.000015591 0.000036313 27 6 0.000026694 -0.000034674 -0.000052135 28 1 -0.000001524 -0.000004480 0.000009309 29 1 -0.000003917 -0.000006927 -0.000005459 30 1 0.000014267 -0.000005247 0.000005509 31 1 -0.000000136 0.000001153 0.000005070 32 1 0.000001289 0.000000622 -0.000000814 33 8 -0.000001648 -0.000013268 0.000008562 34 8 -0.000029631 0.000004395 0.000039371 35 8 0.000002020 -0.000010516 -0.000010886 36 1 0.000002111 0.000001111 0.000013938 37 8 0.000027438 0.000016218 -0.000024135 38 1 -0.000004194 -0.000002275 0.000007473 39 6 -0.000003638 -0.000030349 -0.000022405 40 8 0.000036152 -0.000006445 0.000006872 41 8 0.000003998 0.000002430 0.000016692 42 6 -0.000036030 0.000015583 -0.000019044 43 1 0.000002099 -0.000010775 0.000012099 44 1 0.000019939 -0.000007587 -0.000004514 45 1 0.000008409 -0.000000432 -0.000012688 46 6 -0.000029868 -0.000046658 0.000020976 47 6 -0.000000166 0.000013822 0.000011966 48 6 0.000002125 -0.000019984 -0.000016599 49 6 0.000003571 -0.000010237 0.000021600 50 6 0.000051131 0.000034951 -0.000025834 51 1 -0.000000656 0.000008436 0.000001532 52 1 -0.000001167 0.000004831 0.000003042 53 1 -0.000000306 -0.000001888 0.000006868 54 1 -0.000002844 -0.000010525 0.000007573 55 1 -0.000002045 -0.000000170 0.000001251 56 8 -0.000007855 0.000006842 -0.000013114 57 8 -0.000003857 -0.000001160 0.000001813 58 1 0.000000812 0.000006530 0.000005669 59 8 -0.000007203 0.000014342 0.000022245 60 1 0.000001906 0.000002757 0.000003026 61 8 0.000004700 0.000003289 0.000011304 62 1 -0.000003349 0.000002308 -0.000000056 63 6 -0.000024616 0.000027354 -0.000034007 64 8 0.000045649 0.000014304 -0.000003022 65 8 -0.000004549 0.000005591 -0.000010901 66 6 -0.000015323 -0.000010849 -0.000002889 67 1 0.000002237 0.000002680 -0.000001274 68 1 0.000006846 -0.000000376 -0.000000934 69 1 0.000001878 -0.000007133 -0.000006402 70 19 -0.000017774 -0.000009487 0.000034609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063407 RMS 0.000016713 Leave Link 716 at Thu Oct 23 00:34:35 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 0.000063283 RMS 0.000009474 Search for a local minimum. Step number 40 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94736D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -3.91D-07 DEPred=-2.61D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.55D-02 DXMaxT set to 6.56D-01 ITU= 0 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 0 0 0 0 -1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00179 0.00250 0.00273 0.00379 Eigenvalues --- 0.00512 0.00611 0.00657 0.00677 0.00840 Eigenvalues --- 0.00930 0.01205 0.01360 0.01382 0.01466 Eigenvalues --- 0.01514 0.01543 0.01567 0.01591 0.01605 Eigenvalues --- 0.01689 0.01700 0.01750 0.01824 0.01956 Eigenvalues --- 0.02125 0.02130 0.02322 0.02353 0.02532 Eigenvalues --- 0.02722 0.02917 0.02963 0.03165 0.03328 Eigenvalues --- 0.03564 0.03611 0.03759 0.03825 0.04057 Eigenvalues --- 0.04191 0.04279 0.04509 0.04559 0.04646 Eigenvalues --- 0.04742 0.04869 0.04969 0.04991 0.05065 Eigenvalues --- 0.05170 0.05311 0.05340 0.05486 0.05559 Eigenvalues --- 0.05629 0.05856 0.05967 0.06043 0.06126 Eigenvalues --- 0.06346 0.06521 0.06696 0.06733 0.06941 Eigenvalues --- 0.06997 0.07121 0.07148 0.07338 0.07492 Eigenvalues --- 0.07555 0.07717 0.07913 0.08360 0.08954 Eigenvalues --- 0.08995 0.09287 0.09323 0.09863 0.10088 Eigenvalues --- 0.10214 0.10326 0.10492 0.10814 0.10844 Eigenvalues --- 0.10878 0.11505 0.11888 0.12871 0.13422 Eigenvalues --- 0.13564 0.14073 0.15268 0.15445 0.15643 Eigenvalues --- 0.15913 0.15929 0.15978 0.16000 0.16005 Eigenvalues --- 0.16009 0.16014 0.16020 0.16035 0.16115 Eigenvalues --- 0.16190 0.16226 0.16327 0.16858 0.17260 Eigenvalues --- 0.17370 0.17766 0.18304 0.18946 0.19475 Eigenvalues --- 0.19524 0.19962 0.20258 0.20548 0.20715 Eigenvalues --- 0.21212 0.21873 0.22813 0.23082 0.23500 Eigenvalues --- 0.23971 0.24424 0.24825 0.25217 0.25376 Eigenvalues --- 0.25906 0.26023 0.26579 0.26842 0.27105 Eigenvalues --- 0.27286 0.27356 0.28467 0.28614 0.30155 Eigenvalues --- 0.31098 0.31164 0.31264 0.31387 0.31472 Eigenvalues --- 0.31587 0.31621 0.31712 0.31793 0.31797 Eigenvalues --- 0.31833 0.31984 0.32053 0.32105 0.32686 Eigenvalues --- 0.32781 0.33697 0.33883 0.34010 0.34052 Eigenvalues --- 0.34127 0.34146 0.34154 0.34207 0.34402 Eigenvalues --- 0.34410 0.34644 0.35053 0.36319 0.38374 Eigenvalues --- 0.39619 0.40122 0.40888 0.41902 0.42108 Eigenvalues --- 0.42635 0.43111 0.43694 0.43776 0.43892 Eigenvalues --- 0.43934 0.44281 0.44845 0.45293 0.45499 Eigenvalues --- 0.46207 0.46911 0.48985 0.50799 0.54431 Eigenvalues --- 0.54938 0.55542 0.56722 0.57477 0.57658 Eigenvalues --- 0.57800 0.58132 0.58164 0.58320 0.63017 Eigenvalues --- 0.80526 0.98093 0.99922 6.09205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-6.31326833D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.10D-06 SmlDif= 1.00D-05 RMS Error= 0.2608920855D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.49595 -0.35826 -0.36616 0.21405 0.01441 Iteration 1 RMS(Cart)= 0.00084719 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000013 ITry= 1 IFail=0 DXMaxC= 4.21D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52834 0.00001 0.00005 0.00001 0.00005 2.52839 R2 2.59706 -0.00003 -0.00006 -0.00002 -0.00008 2.59698 R3 2.84934 -0.00002 -0.00007 0.00000 -0.00007 2.84927 R4 2.90816 0.00000 -0.00001 -0.00001 -0.00002 2.90814 R5 2.05637 0.00000 -0.00001 0.00000 -0.00001 2.05635 R6 2.69158 -0.00001 0.00014 -0.00003 0.00011 2.69169 R7 2.70050 0.00002 -0.00010 0.00006 -0.00004 2.70046 R8 2.90603 0.00000 -0.00004 0.00001 -0.00003 2.90599 R9 2.07183 0.00000 -0.00001 0.00000 -0.00001 2.07182 R10 2.67069 -0.00001 -0.00001 0.00000 -0.00001 2.67067 R11 2.85675 -0.00001 -0.00005 0.00000 -0.00004 2.85671 R12 2.08460 0.00000 -0.00002 0.00000 -0.00002 2.08458 R13 2.68837 -0.00001 0.00009 -0.00003 0.00006 2.68843 R14 2.05432 0.00000 -0.00001 -0.00001 -0.00002 2.05430 R15 2.71264 0.00003 0.00010 0.00005 0.00014 2.71278 R16 1.84164 0.00000 -0.00001 0.00000 0.00000 1.84164 R17 1.83278 0.00000 0.00000 0.00000 0.00000 1.83278 R18 2.50301 0.00001 0.00000 0.00000 0.00000 2.50301 R19 2.31133 0.00002 0.00002 0.00001 0.00002 2.31135 R20 2.73707 -0.00001 0.00001 -0.00001 0.00000 2.73707 R21 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R22 2.06143 0.00000 -0.00001 0.00000 -0.00001 2.06142 R23 2.05810 0.00000 0.00000 0.00000 0.00000 2.05811 R24 2.89250 0.00000 0.00002 0.00001 0.00003 2.89253 R25 2.07545 -0.00001 0.00001 -0.00002 0.00000 2.07545 R26 2.70727 -0.00001 -0.00008 0.00000 -0.00008 2.70719 R27 2.88743 -0.00001 0.00000 -0.00002 -0.00002 2.88740 R28 2.89236 0.00000 -0.00001 -0.00001 -0.00002 2.89234 R29 2.07556 0.00000 0.00000 -0.00001 -0.00001 2.07555 R30 2.72085 -0.00001 0.00003 -0.00003 0.00000 2.72085 R31 2.64472 0.00000 -0.00005 0.00003 -0.00002 2.64470 R32 2.93044 0.00002 0.00007 0.00005 0.00012 2.93055 R33 2.07390 0.00000 -0.00001 -0.00001 -0.00001 2.07389 R34 2.67673 0.00001 0.00000 0.00002 0.00002 2.67675 R35 2.94159 -0.00001 -0.00015 -0.00003 -0.00018 2.94142 R36 2.07491 0.00000 0.00002 0.00000 0.00001 2.07492 R37 2.68060 -0.00004 -0.00009 -0.00003 -0.00012 2.68048 R38 2.06063 0.00000 -0.00002 -0.00001 -0.00003 2.06061 R39 2.70267 0.00004 0.00004 0.00007 0.00010 2.70277 R40 1.85122 0.00000 0.00000 0.00001 0.00000 1.85122 R41 1.83306 0.00000 -0.00001 0.00000 0.00000 1.83306 R42 2.53334 0.00001 -0.00002 0.00001 -0.00001 2.53333 R43 2.29635 -0.00001 -0.00001 -0.00001 -0.00001 2.29633 R44 6.99566 0.00001 0.00119 0.00041 0.00161 6.99727 R45 2.74087 0.00002 -0.00001 0.00003 0.00002 2.74089 R46 5.93142 0.00000 0.00217 -0.00007 0.00210 5.93352 R47 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R48 2.06204 0.00000 0.00000 -0.00001 -0.00001 2.06204 R49 2.06519 -0.00001 -0.00001 -0.00001 -0.00001 2.06518 R50 7.64076 -0.00001 0.00185 0.00002 0.00187 7.64263 R51 2.93894 -0.00002 -0.00004 -0.00006 -0.00010 2.93884 R52 2.07008 0.00000 0.00001 0.00000 0.00002 2.07010 R53 2.68541 -0.00001 -0.00003 0.00000 -0.00003 2.68538 R54 2.88843 0.00001 -0.00001 0.00002 0.00001 2.88843 R55 2.90041 0.00000 0.00001 0.00001 0.00002 2.90043 R56 2.06708 0.00000 -0.00001 0.00000 -0.00001 2.06707 R57 2.68167 0.00001 -0.00004 0.00002 -0.00003 2.68165 R58 2.67187 0.00000 0.00004 -0.00002 0.00003 2.67190 R59 2.89757 -0.00001 -0.00004 -0.00003 -0.00007 2.89750 R60 2.06484 0.00000 0.00000 -0.00001 -0.00001 2.06483 R61 2.67796 -0.00001 -0.00001 -0.00001 -0.00002 2.67794 R62 2.89706 0.00001 0.00002 0.00000 0.00002 2.89708 R63 2.08018 0.00000 -0.00001 0.00000 -0.00001 2.08017 R64 2.68682 0.00000 -0.00002 0.00000 -0.00002 2.68680 R65 2.06588 0.00000 -0.00003 -0.00001 -0.00004 2.06584 R66 1.83433 0.00000 0.00000 0.00000 0.00001 1.83434 R67 1.84145 0.00000 0.00000 0.00001 0.00001 1.84146 R68 1.84234 -0.00001 -0.00001 0.00000 -0.00001 1.84232 R69 2.53686 0.00001 0.00000 -0.00001 -0.00001 2.53685 R70 2.29281 0.00000 0.00000 0.00000 0.00000 2.29281 R71 6.59278 0.00001 0.00051 0.00007 0.00058 6.59336 R72 2.72155 0.00000 -0.00001 0.00000 -0.00001 2.72153 R73 4.91254 0.00000 0.00028 -0.00016 0.00012 4.91266 R74 2.06682 0.00000 0.00001 0.00000 0.00001 2.06683 R75 2.06662 0.00000 -0.00001 0.00000 -0.00001 2.06661 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17707 0.00000 -0.00004 -0.00001 -0.00004 2.17703 A2 2.14651 -0.00004 -0.00021 -0.00003 -0.00024 2.14627 A3 1.95542 0.00003 0.00026 0.00003 0.00029 1.95571 A4 1.93720 0.00000 0.00006 0.00001 0.00008 1.93728 A5 1.94127 0.00001 -0.00009 -0.00002 -0.00011 1.94116 A6 1.97307 0.00000 0.00013 -0.00001 0.00012 1.97319 A7 1.84772 0.00000 -0.00008 0.00003 -0.00005 1.84766 A8 1.91936 0.00001 0.00001 -0.00001 -0.00001 1.91936 A9 1.83880 -0.00003 -0.00005 0.00001 -0.00004 1.83876 A10 1.96860 -0.00001 -0.00005 -0.00002 -0.00007 1.96853 A11 1.85568 -0.00001 -0.00006 -0.00003 -0.00009 1.85559 A12 1.93207 0.00001 0.00005 0.00003 0.00008 1.93215 A13 1.85965 0.00001 0.00005 0.00001 0.00006 1.85971 A14 1.98085 -0.00001 -0.00003 0.00001 -0.00002 1.98083 A15 1.85737 0.00000 0.00004 0.00000 0.00004 1.85741 A16 1.94069 0.00000 0.00006 0.00000 0.00006 1.94075 A17 1.89136 -0.00001 -0.00004 -0.00004 -0.00007 1.89129 A18 1.85901 0.00000 0.00000 0.00004 0.00003 1.85904 A19 1.89832 -0.00001 0.00008 -0.00004 0.00004 1.89835 A20 1.95455 0.00001 -0.00008 0.00003 -0.00005 1.95451 A21 1.91885 0.00000 -0.00003 0.00001 -0.00001 1.91883 A22 2.13430 0.00000 -0.00003 -0.00001 -0.00004 2.13426 A23 2.07638 0.00000 0.00000 0.00001 0.00001 2.07639 A24 2.07234 0.00000 0.00002 0.00001 0.00003 2.07236 A25 1.99641 -0.00001 -0.00004 0.00001 -0.00003 1.99638 A26 2.06199 0.00006 -0.00011 0.00000 -0.00011 2.06187 A27 1.90806 0.00000 0.00002 0.00001 0.00003 1.90809 A28 1.90291 0.00000 -0.00003 0.00003 -0.00001 1.90291 A29 2.09685 0.00002 0.00004 0.00001 0.00005 2.09690 A30 2.08877 -0.00002 0.00001 -0.00002 -0.00001 2.08876 A31 2.09717 0.00001 -0.00004 0.00000 -0.00004 2.09713 A32 2.11814 0.00002 0.00002 0.00005 0.00007 2.11821 A33 1.93312 0.00000 -0.00002 0.00002 0.00000 1.93312 A34 1.91833 0.00000 0.00003 -0.00001 0.00003 1.91836 A35 1.83202 0.00000 -0.00002 0.00002 0.00000 1.83202 A36 1.92782 0.00000 0.00000 -0.00001 -0.00001 1.92781 A37 1.92089 0.00000 -0.00002 -0.00001 -0.00003 1.92086 A38 1.92969 0.00000 0.00002 -0.00001 0.00001 1.92971 A39 1.90848 0.00000 -0.00007 0.00002 -0.00006 1.90843 A40 1.92753 -0.00001 0.00001 -0.00003 -0.00002 1.92751 A41 1.91921 -0.00001 0.00010 0.00001 0.00011 1.91932 A42 1.91693 0.00000 0.00002 0.00001 0.00003 1.91696 A43 1.87831 0.00001 -0.00003 0.00003 0.00000 1.87830 A44 1.91272 0.00000 -0.00003 -0.00003 -0.00006 1.91267 A45 1.86663 -0.00001 0.00000 -0.00003 -0.00003 1.86661 A46 1.94490 0.00001 -0.00003 0.00004 0.00001 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0.00034 -0.14924 D199 3.03997 0.00000 0.00021 -0.00008 0.00013 3.04010 D200 -2.61545 0.00001 0.00033 -0.00001 0.00033 -2.61513 D201 -1.69554 0.00000 -0.00065 -0.00045 -0.00110 -1.69663 D202 -2.01074 0.00000 -0.00056 -0.00044 -0.00100 -2.01174 D203 -2.31422 -0.00001 -0.00053 -0.00046 -0.00100 -2.31521 D204 0.74551 0.00000 -0.00041 -0.00029 -0.00070 0.74481 D205 0.43030 0.00000 -0.00031 -0.00028 -0.00059 0.42971 D206 0.12683 -0.00001 -0.00029 -0.00030 -0.00059 0.12623 D207 -1.07283 -0.00001 -0.00023 -0.00025 -0.00048 -1.07331 D208 1.08869 -0.00001 -0.00024 -0.00025 -0.00048 1.08821 D209 -3.13107 -0.00001 -0.00022 -0.00025 -0.00046 -3.13154 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004214 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-1.423648D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:34:35 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731981 -0.040532 1.679113 2 6 0 -3.337360 -1.461697 -0.153456 3 6 0 -4.488187 -0.778517 -0.913150 4 6 0 -4.673721 0.694845 -0.513692 5 6 0 -4.248865 0.930733 0.917780 6 1 0 -5.405635 -1.300446 -0.616696 7 1 0 -4.048004 1.316074 -1.176571 8 1 0 -4.385566 1.919966 1.347310 9 1 0 -3.321611 -2.531889 -0.349841 10 8 0 -3.497831 -1.326702 1.255403 11 8 0 -2.059112 -0.893133 -0.444863 12 8 0 -4.351147 -0.971521 -2.306446 13 1 0 -3.771739 -0.278701 -2.672560 14 8 0 -6.048254 0.999352 -0.718357 15 1 0 -6.161038 1.962611 -0.725782 16 6 0 -3.215869 0.198320 3.075516 17 8 0 -3.685748 -0.513228 4.089077 18 8 0 -2.338852 1.030007 3.262985 19 6 0 -4.792525 -1.431443 3.916531 20 1 0 -5.577647 -0.981021 3.304189 21 1 0 -4.439153 -2.358089 3.462198 22 1 0 -5.164088 -1.616476 4.923432 23 6 0 -0.379575 -0.260741 -1.932834 24 6 0 0.949535 -1.057829 -0.042208 25 6 0 0.961131 -2.351227 -0.860501 26 6 0 -0.496824 -2.681551 -1.273026 27 6 0 -1.332620 -1.403189 -1.573064 28 1 0 0.232416 -0.555602 -2.795822 29 1 0 1.329474 -3.152469 -0.207246 30 1 0 -0.424547 -3.251698 -2.208610 31 1 0 -2.020414 -1.597227 -2.396663 32 1 0 0.275714 -1.223611 0.809154 33 8 0 0.467368 0.053143 -0.820869 34 8 0 2.150647 -0.662893 0.557792 35 8 0 1.747613 -2.244025 -2.033681 36 1 0 2.664461 -2.479041 -1.781056 37 8 0 -1.178102 -3.410845 -0.265064 38 1 0 -0.852818 -4.324617 -0.276762 39 6 0 -1.178400 0.978401 -2.334123 40 8 0 -0.702011 2.117371 -1.811672 41 8 0 -2.136012 0.926560 -3.080396 42 6 0 -1.325126 3.338685 -2.284782 43 1 0 -0.726676 4.144464 -1.861719 44 1 0 -1.308474 3.369585 -3.375400 45 1 0 -2.360163 3.396493 -1.938851 46 6 0 3.751299 1.137269 0.305576 47 6 0 5.190012 0.101537 1.899530 48 6 0 4.863561 -1.291500 1.344000 49 6 0 4.423552 -1.192680 -0.121471 50 6 0 3.243723 -0.222591 -0.252713 51 1 0 4.621220 1.440837 -0.286955 52 1 0 4.038630 -1.713687 1.922922 53 1 0 5.256844 -0.792584 -0.719185 54 1 0 2.932737 -0.122653 -1.295966 55 1 0 5.297333 0.075430 2.987783 56 8 0 4.127896 1.014281 1.670275 57 8 0 6.394320 0.499621 1.274787 58 1 0 6.778888 1.238961 1.772507 59 8 0 5.951682 -2.191174 1.465536 60 1 0 6.753373 -1.691563 1.226277 61 8 0 4.065834 -2.480016 -0.607582 62 1 0 4.743721 -3.097660 -0.276754 63 6 0 2.659538 2.204773 0.236400 64 8 0 2.546825 2.946127 -0.877085 65 8 0 1.857295 2.374399 1.130680 66 6 0 3.509944 2.916075 -1.947411 67 1 0 4.494889 3.241376 -1.600587 68 1 0 3.573555 1.924965 -2.405254 69 1 0 3.136594 3.627687 -2.683587 70 19 0 -0.608171 1.563101 1.277478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387101 0.0581558 0.0566614 Leave Link 202 at Thu Oct 23 00:34:35 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.0240867597 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= 70 NActive= 70 NUniq= 70 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 00:34:35 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 648 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:34:37 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:34:37 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000027 0.000030 0.000115 Rot= 1.000000 -0.000012 -0.000002 -0.000008 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 00:34:38 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143401877 DIIS: error= 2.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143401877 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=1.45D-04 OVMax= 1.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 E= -2772.00143684912 Delta-E= -0.000002830348 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143684912 IErMin= 2 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.105D+01 Coeff: -0.550D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=4.11D-05 DE=-2.83D-06 OVMax= 7.85D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.06D+00 E= -2772.00143683700 Delta-E= 0.000000012124 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00143684912 IErMin= 2 ErrMin= 2.69D-06 ErrMax= 7.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.663D+00 0.385D+00 Coeff: -0.485D-01 0.663D+00 0.385D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=3.59D-05 DE= 1.21D-08 OVMax= 6.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.08D+00 4.61D-01 E= -2772.00143688938 Delta-E= -0.000000052385 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143688938 IErMin= 4 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.225D+00 0.200D+00 0.594D+00 Coeff: -0.180D-01 0.225D+00 0.200D+00 0.594D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.41D-08 MaxDP=1.23D-05 DE=-5.24D-08 OVMax= 1.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.48D-08 CP: 1.00D+00 1.08D+00 4.81D-01 6.84D-01 E= -2772.00143689108 Delta-E= -0.000000001693 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143689108 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.681D-01 0.849D-01 0.395D+00 0.458D+00 Coeff: -0.589D-02 0.681D-01 0.849D-01 0.395D+00 0.458D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=4.58D-06 DE=-1.69D-09 OVMax= 5.31D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.08D+00 4.91D-01 7.69D-01 6.07D-01 E= -2772.00143689156 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143689156 IErMin= 6 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-03 0.663D-02 0.181D-01 0.118D+00 0.200D+00 0.658D+00 Coeff: -0.812D-03 0.663D-02 0.181D-01 0.118D+00 0.200D+00 0.658D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=7.48D-07 DE=-4.78D-10 OVMax= 8.52D-07 SCF Done: E(RB3LYP) = -2772.00143689 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0072 KE= 2.752220886459D+03 PE=-1.846627992943D+04 EE= 6.949033519322D+03 Leave Link 502 at Thu Oct 23 00:36:20 2014, MaxMem= 1048576000 cpu: 814.6 (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 00:36:21 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:36:21 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 00:37:16 2014, MaxMem= 1048576000 cpu: 436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69252245D+00 1.21786422D+00-9.88015679D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000917 -0.000008695 -0.000005704 2 6 -0.000038742 -0.000007009 0.000047870 3 6 0.000015104 -0.000001014 -0.000015482 4 6 -0.000037844 0.000010215 0.000002234 5 6 0.000001301 0.000006993 -0.000005903 6 1 0.000000769 -0.000007513 -0.000007963 7 1 0.000006992 0.000000787 -0.000009106 8 1 -0.000002411 0.000002158 -0.000006637 9 1 0.000002423 -0.000002093 -0.000002440 10 8 -0.000009973 0.000008607 -0.000021914 11 8 0.000032842 0.000019680 -0.000001038 12 8 -0.000016674 -0.000005164 0.000004082 13 1 0.000013713 -0.000006392 0.000001077 14 8 0.000027598 -0.000006988 -0.000017458 15 1 -0.000001546 -0.000001048 0.000001243 16 6 0.000012224 -0.000011659 -0.000005709 17 8 -0.000016413 0.000000647 -0.000003347 18 8 0.000004045 0.000019437 -0.000013114 19 6 0.000006702 0.000014599 0.000000604 20 1 -0.000004713 0.000004904 -0.000004239 21 1 -0.000003064 0.000003715 -0.000001931 22 1 -0.000005816 0.000006101 -0.000002737 23 6 -0.000009147 -0.000006165 -0.000022223 24 6 -0.000015843 -0.000003276 -0.000020822 25 6 0.000008047 0.000014393 0.000025102 26 6 -0.000015468 -0.000013594 0.000010505 27 6 0.000007007 0.000001919 -0.000017307 28 1 0.000004368 -0.000004245 0.000004278 29 1 -0.000003351 -0.000009543 -0.000001677 30 1 0.000003296 -0.000008003 0.000007001 31 1 -0.000000639 -0.000002121 -0.000004431 32 1 0.000002457 0.000000525 0.000005082 33 8 0.000009858 -0.000004925 0.000027105 34 8 -0.000018737 0.000008494 0.000031698 35 8 -0.000001481 -0.000005592 -0.000009599 36 1 0.000002399 -0.000005025 0.000010579 37 8 0.000017336 -0.000002800 0.000000272 38 1 -0.000000656 -0.000000755 0.000004489 39 6 0.000015397 -0.000018852 -0.000006268 40 8 0.000025890 -0.000004829 0.000001313 41 8 -0.000010692 0.000000878 0.000006020 42 6 -0.000017602 0.000007020 -0.000019882 43 1 0.000002636 -0.000014853 0.000017154 44 1 0.000009913 -0.000003074 -0.000004852 45 1 0.000001270 0.000002948 -0.000018341 46 6 -0.000012721 -0.000032634 0.000000633 47 6 0.000013321 0.000005764 -0.000000225 48 6 0.000000327 -0.000015655 -0.000001728 49 6 0.000001261 0.000001774 0.000012257 50 6 0.000039350 0.000016768 -0.000013161 51 1 0.000000156 0.000004682 0.000002828 52 1 -0.000003003 -0.000000750 0.000004739 53 1 -0.000001521 -0.000001622 0.000002173 54 1 -0.000003260 -0.000003147 0.000000659 55 1 -0.000001851 0.000004874 0.000005632 56 8 -0.000013629 0.000007332 0.000001934 57 8 -0.000004820 0.000007134 0.000011750 58 1 0.000001798 0.000004463 0.000002943 59 8 -0.000004782 0.000011001 0.000021323 60 1 -0.000002097 0.000001596 0.000001250 61 8 0.000001501 -0.000001093 0.000007711 62 1 -0.000002857 0.000003386 0.000004994 63 6 -0.000032440 0.000031936 -0.000022791 64 8 0.000046129 0.000004673 -0.000000410 65 8 -0.000012874 0.000002496 -0.000011100 66 6 -0.000007916 -0.000006055 -0.000004668 67 1 0.000000668 0.000001289 0.000000305 68 1 0.000004562 -0.000002478 -0.000001223 69 1 -0.000000118 -0.000006889 -0.000005770 70 19 -0.000007040 -0.000007638 0.000022360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047870 RMS 0.000012418 Leave Link 716 at Thu Oct 23 00:37:16 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 0.000068367 RMS 0.000008268 Search for a local minimum. Step number 41 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82679D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.22D-07 DEPred=-1.42D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 7.76D-03 DXMaxT set to 6.56D-01 ITU= 0 0 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 0 0 0 0 -1 1 1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00029 0.00173 0.00247 0.00273 0.00373 Eigenvalues --- 0.00492 0.00603 0.00664 0.00667 0.00832 Eigenvalues --- 0.00932 0.01214 0.01313 0.01373 0.01445 Eigenvalues --- 0.01489 0.01514 0.01566 0.01592 0.01603 Eigenvalues --- 0.01683 0.01697 0.01737 0.01787 0.01959 Eigenvalues --- 0.02089 0.02127 0.02321 0.02377 0.02493 Eigenvalues --- 0.02676 0.02753 0.02963 0.03077 0.03238 Eigenvalues --- 0.03539 0.03608 0.03732 0.03834 0.04056 Eigenvalues --- 0.04195 0.04311 0.04502 0.04558 0.04647 Eigenvalues --- 0.04763 0.04877 0.04940 0.04991 0.05057 Eigenvalues --- 0.05133 0.05275 0.05331 0.05383 0.05557 Eigenvalues --- 0.05638 0.05717 0.05944 0.05989 0.06105 Eigenvalues --- 0.06339 0.06518 0.06610 0.06729 0.06945 Eigenvalues --- 0.06998 0.07118 0.07139 0.07340 0.07503 Eigenvalues --- 0.07553 0.07722 0.07926 0.08290 0.08843 Eigenvalues --- 0.08969 0.09259 0.09337 0.09854 0.10089 Eigenvalues --- 0.10203 0.10314 0.10377 0.10814 0.10833 Eigenvalues --- 0.10851 0.11278 0.11869 0.12860 0.13428 Eigenvalues --- 0.13550 0.14151 0.15232 0.15361 0.15502 Eigenvalues --- 0.15850 0.15916 0.15979 0.16001 0.16003 Eigenvalues --- 0.16007 0.16015 0.16020 0.16039 0.16080 Eigenvalues --- 0.16142 0.16234 0.16330 0.16843 0.17235 Eigenvalues --- 0.17372 0.17780 0.18270 0.18994 0.19487 Eigenvalues --- 0.19689 0.19866 0.20361 0.20551 0.20778 Eigenvalues --- 0.21238 0.21873 0.22843 0.23147 0.23427 Eigenvalues --- 0.24114 0.24309 0.24836 0.25291 0.25472 Eigenvalues --- 0.25918 0.26065 0.26636 0.26813 0.27031 Eigenvalues --- 0.27275 0.27418 0.28471 0.28661 0.30188 Eigenvalues --- 0.31150 0.31249 0.31359 0.31431 0.31522 Eigenvalues --- 0.31602 0.31622 0.31759 0.31795 0.31822 Eigenvalues --- 0.31829 0.31985 0.32082 0.32105 0.32693 Eigenvalues --- 0.33100 0.33690 0.33902 0.34010 0.34054 Eigenvalues --- 0.34125 0.34145 0.34151 0.34207 0.34402 Eigenvalues --- 0.34410 0.34733 0.34847 0.36537 0.38187 Eigenvalues --- 0.39818 0.40757 0.40957 0.41908 0.42219 Eigenvalues --- 0.42581 0.43063 0.43553 0.43740 0.43923 Eigenvalues --- 0.44003 0.44576 0.44890 0.45284 0.45503 Eigenvalues --- 0.46220 0.47351 0.48147 0.50966 0.54482 Eigenvalues --- 0.54788 0.55502 0.56692 0.57410 0.57658 Eigenvalues --- 0.57778 0.58108 0.58145 0.58270 0.63131 Eigenvalues --- 0.80465 0.97974 1.00205 6.08065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-4.68040299D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.06D-06 SmlDif= 1.00D-05 RMS Error= 0.2439426808D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.76062 -0.58247 -0.40697 0.23450 -0.00568 Iteration 1 RMS(Cart)= 0.00081686 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000014 ITry= 1 IFail=0 DXMaxC= 4.54D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52839 0.00000 0.00005 0.00000 0.00004 2.52843 R2 2.59698 -0.00001 -0.00007 -0.00001 -0.00008 2.59689 R3 2.84927 -0.00001 -0.00006 -0.00001 -0.00006 2.84920 R4 2.90814 0.00000 -0.00001 0.00000 0.00000 2.90813 R5 2.05635 0.00000 -0.00001 0.00001 0.00000 2.05635 R6 2.69169 -0.00003 0.00006 -0.00005 0.00001 2.69170 R7 2.70046 0.00003 0.00002 0.00004 0.00006 2.70051 R8 2.90599 0.00001 -0.00002 0.00002 0.00000 2.90600 R9 2.07182 0.00000 -0.00001 0.00001 0.00000 2.07182 R10 2.67067 -0.00001 -0.00002 -0.00001 -0.00003 2.67064 R11 2.85671 0.00000 -0.00004 0.00001 -0.00002 2.85669 R12 2.08458 0.00001 0.00000 0.00001 0.00001 2.08459 R13 2.68843 -0.00003 0.00002 -0.00004 -0.00002 2.68841 R14 2.05430 0.00000 -0.00001 0.00000 -0.00001 2.05429 R15 2.71278 0.00001 0.00015 -0.00001 0.00014 2.71293 R16 1.84164 0.00000 0.00000 0.00000 0.00000 1.84163 R17 1.83278 0.00000 0.00001 -0.00001 0.00000 1.83278 R18 2.50301 0.00000 0.00001 -0.00001 0.00000 2.50301 R19 2.31135 0.00001 0.00002 0.00001 0.00002 2.31137 R20 2.73707 -0.00001 -0.00001 -0.00002 -0.00003 2.73704 R21 2.06513 0.00000 0.00001 0.00000 0.00001 2.06514 R22 2.06142 0.00000 -0.00001 0.00001 0.00000 2.06141 R23 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R24 2.89253 -0.00001 0.00004 -0.00001 0.00003 2.89255 R25 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R26 2.70719 0.00001 -0.00005 0.00001 -0.00004 2.70716 R27 2.88740 -0.00001 -0.00003 0.00001 -0.00002 2.88738 R28 2.89234 0.00001 -0.00002 0.00000 -0.00003 2.89231 R29 2.07555 0.00000 -0.00001 0.00001 0.00001 2.07555 R30 2.72085 -0.00002 0.00000 -0.00005 -0.00005 2.72080 R31 2.64470 0.00001 -0.00001 0.00002 0.00001 2.64471 R32 2.93055 0.00001 0.00010 0.00002 0.00012 2.93067 R33 2.07389 0.00000 -0.00001 0.00000 0.00000 2.07389 R34 2.67675 0.00001 0.00002 0.00001 0.00003 2.67678 R35 2.94142 0.00001 -0.00013 0.00002 -0.00012 2.94130 R36 2.07492 0.00000 0.00001 0.00000 0.00002 2.07494 R37 2.68048 -0.00001 -0.00011 -0.00001 -0.00012 2.68036 R38 2.06061 0.00001 -0.00002 0.00001 -0.00001 2.06060 R39 2.70277 0.00003 0.00011 0.00006 0.00017 2.70294 R40 1.85122 0.00000 0.00000 0.00000 0.00000 1.85122 R41 1.83306 0.00000 0.00000 0.00000 -0.00001 1.83305 R42 2.53333 0.00001 0.00001 0.00001 0.00002 2.53334 R43 2.29633 0.00000 -0.00002 0.00001 -0.00001 2.29632 R44 6.99727 0.00000 0.00061 0.00048 0.00109 6.99836 R45 2.74089 0.00001 0.00004 0.00002 0.00006 2.74095 R46 5.93352 0.00000 0.00101 0.00002 0.00103 5.93455 R47 2.05833 0.00000 0.00000 0.00000 0.00000 2.05834 R48 2.06204 0.00000 -0.00001 0.00000 -0.00001 2.06203 R49 2.06518 0.00000 -0.00002 0.00000 -0.00002 2.06516 R50 7.64263 -0.00001 0.00068 0.00013 0.00081 7.64344 R51 2.93884 -0.00001 -0.00010 -0.00004 -0.00013 2.93870 R52 2.07010 0.00000 0.00002 0.00000 0.00002 2.07012 R53 2.68538 0.00000 -0.00003 0.00000 -0.00004 2.68534 R54 2.88843 0.00002 0.00001 0.00003 0.00004 2.88847 R55 2.90043 0.00001 0.00004 0.00004 0.00008 2.90051 R56 2.06707 0.00000 -0.00001 0.00000 -0.00001 2.06706 R57 2.68165 0.00001 -0.00003 0.00003 0.00000 2.68165 R58 2.67190 0.00000 0.00002 0.00000 0.00002 2.67191 R59 2.89750 0.00000 -0.00005 0.00002 -0.00004 2.89746 R60 2.06483 0.00000 -0.00001 0.00001 0.00000 2.06483 R61 2.67794 -0.00001 -0.00003 -0.00001 -0.00004 2.67791 R62 2.89708 0.00000 0.00001 -0.00001 0.00000 2.89708 R63 2.08017 0.00000 0.00000 0.00000 0.00000 2.08017 R64 2.68680 0.00000 -0.00002 0.00000 -0.00002 2.68679 R65 2.06584 0.00000 -0.00003 0.00000 -0.00002 2.06582 R66 1.83434 0.00000 0.00001 0.00000 0.00001 1.83435 R67 1.84146 0.00000 0.00000 0.00000 0.00000 1.84146 R68 1.84232 -0.00001 -0.00002 -0.00001 -0.00002 1.84230 R69 2.53685 0.00000 -0.00001 -0.00001 -0.00002 2.53684 R70 2.29281 0.00000 0.00000 0.00000 0.00001 2.29282 R71 6.59336 0.00001 0.00035 0.00015 0.00050 6.59385 R72 2.72153 0.00000 -0.00002 0.00000 -0.00003 2.72151 R73 4.91266 -0.00001 0.00019 -0.00019 -0.00001 4.91265 R74 2.06683 0.00000 0.00001 0.00000 0.00001 2.06684 R75 2.06661 0.00000 -0.00001 0.00000 -0.00001 2.06660 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17703 0.00001 -0.00004 0.00000 -0.00004 2.17699 A2 2.14627 -0.00001 -0.00023 0.00004 -0.00019 2.14608 A3 1.95571 0.00000 0.00027 -0.00004 0.00024 1.95595 A4 1.93728 0.00000 0.00006 0.00000 0.00006 1.93733 A5 1.94116 0.00001 -0.00007 0.00002 -0.00006 1.94110 A6 1.97319 0.00000 0.00010 -0.00001 0.00008 1.97327 A7 1.84766 0.00000 -0.00003 0.00001 -0.00002 1.84764 A8 1.91936 0.00001 -0.00003 -0.00001 -0.00004 1.91931 A9 1.83876 -0.00002 -0.00003 0.00000 -0.00003 1.83873 A10 1.96853 0.00000 -0.00005 0.00001 -0.00004 1.96848 A11 1.85559 0.00000 -0.00009 0.00001 -0.00008 1.85551 A12 1.93215 0.00001 0.00008 -0.00001 0.00007 1.93222 A13 1.85971 0.00001 0.00006 0.00000 0.00006 1.85977 A14 1.98083 0.00000 -0.00003 0.00002 -0.00001 1.98082 A15 1.85741 0.00000 0.00002 -0.00002 -0.00001 1.85741 A16 1.94075 0.00000 0.00005 0.00001 0.00006 1.94080 A17 1.89129 0.00000 -0.00008 0.00001 -0.00008 1.89122 A18 1.85904 0.00000 0.00003 0.00000 0.00002 1.85907 A19 1.89835 -0.00001 0.00001 -0.00003 -0.00002 1.89833 A20 1.95451 0.00001 0.00000 0.00001 0.00001 1.95452 A21 1.91883 0.00000 -0.00001 0.00001 0.00000 1.91884 A22 2.13426 0.00000 -0.00002 -0.00001 -0.00003 2.13423 A23 2.07639 0.00000 0.00000 0.00001 0.00001 2.07640 A24 2.07236 0.00000 0.00002 0.00000 0.00002 2.07238 A25 1.99638 -0.00001 -0.00002 -0.00002 -0.00003 1.99635 A26 2.06187 0.00007 -0.00010 -0.00001 -0.00011 2.06177 A27 1.90809 -0.00001 0.00001 -0.00001 0.00001 1.90809 A28 1.90291 0.00000 0.00000 0.00000 0.00000 1.90290 A29 2.09690 0.00000 0.00004 -0.00002 0.00002 2.09692 A30 2.08876 -0.00001 -0.00002 0.00002 0.00000 2.08876 A31 2.09713 0.00002 -0.00002 0.00001 -0.00002 2.09712 A32 2.11821 -0.00001 0.00004 -0.00003 0.00002 2.11823 A33 1.93312 0.00000 -0.00002 0.00002 0.00000 1.93312 A34 1.91836 0.00000 0.00005 -0.00002 0.00002 1.91838 A35 1.83202 0.00000 0.00000 0.00001 0.00001 1.83203 A36 1.92781 0.00000 -0.00001 -0.00001 -0.00002 1.92779 A37 1.92086 0.00000 -0.00003 0.00001 -0.00003 1.92084 A38 1.92971 0.00000 0.00001 0.00000 0.00001 1.92971 A39 1.90843 0.00001 -0.00003 0.00000 -0.00002 1.90840 A40 1.92751 -0.00001 -0.00004 0.00001 -0.00003 1.92748 A41 1.91932 -0.00001 0.00006 0.00001 0.00007 1.91939 A42 1.91696 0.00000 0.00002 -0.00001 0.00001 1.91698 A43 1.87830 0.00001 0.00005 0.00000 0.00004 1.87835 A44 1.91267 0.00000 -0.00006 -0.00001 -0.00007 1.91259 A45 1.86661 -0.00001 -0.00001 -0.00002 -0.00003 1.86658 A46 1.94491 0.00001 -0.00001 0.00000 0.00000 1.94491 A47 2.05011 0.00002 0.00007 0.00005 0.00012 2.05023 A48 1.90733 0.00000 -0.00001 0.00004 0.00003 1.90736 A49 1.80987 -0.00001 0.00002 0.00000 0.00002 1.80989 A50 1.87708 -0.00002 -0.00006 -0.00007 -0.00013 1.87695 A51 1.89135 0.00000 0.00005 0.00000 0.00005 1.89141 A52 1.87682 0.00000 0.00005 0.00003 0.00008 1.87690 A53 1.96390 0.00001 0.00002 0.00001 0.00003 1.96393 A54 1.89481 0.00000 -0.00004 -0.00002 -0.00006 1.89475 A55 1.89421 0.00000 -0.00007 -0.00001 -0.00008 1.89413 A56 1.94111 0.00000 -0.00002 0.00000 -0.00002 1.94109 A57 1.96184 -0.00001 0.00001 0.00000 0.00000 1.96185 A58 1.84978 0.00001 -0.00018 0.00000 -0.00018 1.84960 A59 1.95200 -0.00001 0.00008 -0.00001 0.00008 1.95208 A60 1.87293 0.00000 0.00002 0.00001 0.00003 1.87296 A61 1.87690 0.00002 0.00002 0.00002 0.00003 1.87693 A62 1.94995 0.00000 0.00005 -0.00001 0.00003 1.94998 A63 1.80763 -0.00003 0.00002 -0.00003 -0.00002 1.80762 A64 1.99551 0.00001 -0.00012 -0.00001 -0.00013 1.99537 A65 1.91517 0.00001 -0.00005 0.00002 -0.00004 1.91514 A66 1.90072 0.00001 0.00002 -0.00001 0.00001 1.90072 A67 1.92626 0.00000 0.00007 0.00001 0.00007 1.92633 A68 1.91573 0.00000 0.00008 0.00003 0.00011 1.91584 A69 2.03610 0.00000 0.00007 0.00001 0.00008 2.03617 A70 2.09421 0.00000 -0.00009 -0.00002 -0.00011 2.09410 A71 1.86285 -0.00001 -0.00001 -0.00002 -0.00003 1.86282 A72 1.89094 0.00000 0.00009 -0.00002 0.00007 1.89101 A73 1.98328 0.00000 -0.00007 0.00001 -0.00006 1.98322 A74 2.13968 0.00000 0.00006 -0.00002 0.00004 2.13972 A75 1.36064 0.00001 0.00003 -0.00003 0.00000 1.36064 A76 2.15991 0.00000 0.00000 0.00001 0.00002 2.15993 A77 2.38489 -0.00001 -0.00023 0.00014 -0.00009 2.38480 A78 2.02152 0.00000 -0.00003 0.00000 -0.00003 2.02149 A79 1.83401 -0.00001 0.00001 -0.00003 -0.00003 1.83399 A80 1.92123 0.00000 -0.00007 0.00000 -0.00007 1.92117 A81 1.92642 0.00001 -0.00004 0.00000 -0.00004 1.92638 A82 1.93786 0.00001 -0.00001 0.00001 0.00001 1.93786 A83 1.93723 0.00000 -0.00001 0.00001 0.00000 1.93723 A84 1.45581 -0.00002 0.00020 -0.00034 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0.00000 0.00013 0.00002 0.00015 3.04025 D200 -2.61513 0.00000 0.00036 0.00004 0.00040 -2.61473 D201 -1.69663 0.00000 -0.00067 -0.00034 -0.00101 -1.69764 D202 -2.01174 0.00000 -0.00061 -0.00032 -0.00093 -2.01267 D203 -2.31521 -0.00001 -0.00064 -0.00034 -0.00098 -2.31619 D204 0.74481 0.00000 -0.00042 -0.00018 -0.00060 0.74421 D205 0.42971 0.00000 -0.00036 -0.00016 -0.00053 0.42918 D206 0.12623 -0.00001 -0.00039 -0.00018 -0.00057 0.12566 D207 -1.07331 -0.00001 -0.00056 -0.00024 -0.00080 -1.07411 D208 1.08821 0.00000 -0.00057 -0.00023 -0.00080 1.08741 D209 -3.13154 -0.00001 -0.00055 -0.00024 -0.00079 -3.13233 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004538 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-1.240151D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:37:16 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731764 -0.040858 1.679182 2 6 0 -3.337521 -1.461682 -0.153659 3 6 0 -4.488169 -0.778112 -0.913268 4 6 0 -4.673411 0.695184 -0.513425 5 6 0 -4.248378 0.930729 0.918037 6 1 0 -5.405688 -1.299998 -0.616956 7 1 0 -4.047605 1.316403 -1.176237 8 1 0 -4.384721 1.919931 1.347736 9 1 0 -3.321898 -2.531833 -0.350269 10 8 0 -3.498158 -1.326997 1.255216 11 8 0 -2.059079 -0.893300 -0.444714 12 8 0 -4.351161 -0.970768 -2.306598 13 1 0 -3.771525 -0.278035 -2.672511 14 8 0 -6.047885 1.000025 -0.717927 15 1 0 -6.160457 1.963309 -0.725167 16 6 0 -3.215603 0.197841 3.075556 17 8 0 -3.684866 -0.514333 4.088962 18 8 0 -2.339080 1.030034 3.263176 19 6 0 -4.791568 -1.432631 3.916492 20 1 0 -5.576891 -0.982177 3.304425 21 1 0 -4.438221 -2.359151 3.461888 22 1 0 -5.162897 -1.617899 4.923438 23 6 0 -0.379691 -0.260581 -1.932798 24 6 0 0.949284 -1.057903 -0.042151 25 6 0 0.960947 -2.351224 -0.860535 26 6 0 -0.496981 -2.681481 -1.273446 27 6 0 -1.332738 -1.403107 -1.573222 28 1 0 0.232324 -0.555332 -2.795806 29 1 0 1.329080 -3.152602 -0.207332 30 1 0 -0.424321 -3.251253 -2.209241 31 1 0 -2.020700 -1.596927 -2.396729 32 1 0 0.275398 -1.223780 0.809143 33 8 0 0.467190 0.053107 -0.820757 34 8 0 2.150305 -0.662822 0.557948 35 8 0 1.747632 -2.244009 -2.033597 36 1 0 2.664432 -2.479027 -1.780795 37 8 0 -1.178436 -3.411206 -0.266006 38 1 0 -0.853220 -4.324994 -0.278032 39 6 0 -1.178422 0.978686 -2.333842 40 8 0 -0.701775 2.117512 -1.811291 41 8 0 -2.136166 0.927082 -3.079953 42 6 0 -1.324847 3.338993 -2.284120 43 1 0 -0.726304 4.144625 -1.860904 44 1 0 -1.308178 3.370078 -3.374728 45 1 0 -2.359835 3.396776 -1.938074 46 6 0 3.750900 1.137364 0.305160 47 6 0 5.189079 0.102236 1.899909 48 6 0 4.863015 -1.291048 1.344656 49 6 0 4.423291 -1.192704 -0.120910 50 6 0 3.243478 -0.222663 -0.252661 51 1 0 4.621083 1.440606 -0.287175 52 1 0 4.038046 -1.713243 1.923518 53 1 0 5.256693 -0.792796 -0.718597 54 1 0 2.932543 -0.123234 -1.295965 55 1 0 5.295986 0.076404 2.988206 56 8 0 4.127011 1.014874 1.670019 57 8 0 6.393626 0.500258 1.275566 58 1 0 6.777912 1.239789 1.773225 59 8 0 5.951310 -2.190404 1.466737 60 1 0 6.752928 -1.690685 1.227455 61 8 0 4.065535 -2.480118 -0.606760 62 1 0 4.743456 -3.097743 -0.276004 63 6 0 2.659457 2.205164 0.235082 64 8 0 2.547304 2.945972 -0.878812 65 8 0 1.857124 2.375645 1.129122 66 6 0 3.510490 2.914787 -1.949027 67 1 0 4.495400 3.240476 -1.602450 68 1 0 3.574189 1.923215 -2.405848 69 1 0 3.137197 3.625615 -2.685988 70 19 0 -0.607721 1.562920 1.278349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386997 0.0581634 0.0566655 Leave Link 202 at Thu Oct 23 00:37:16 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.0854938609 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= 70 NActive= 70 NUniq= 70 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 00:37:16 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:37:17 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:37:18 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000047 0.000110 0.000055 Rot= 1.000000 0.000000 0.000000 -0.000005 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 00:37:19 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143448236 DIIS: error= 2.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143448236 IErMin= 1 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=1.74D-04 OVMax= 2.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 E= -2772.00143705173 Delta-E= -0.000002569368 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143705173 IErMin= 2 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=3.06D-05 DE=-2.57D-06 OVMax= 6.91D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.63D-07 CP: 1.00D+00 1.06D+00 E= -2772.00143704477 Delta-E= 0.000000006965 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00143705173 IErMin= 2 ErrMin= 2.78D-06 ErrMax= 6.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.651D+00 0.395D+00 Coeff: -0.467D-01 0.651D+00 0.395D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=2.84D-05 DE= 6.96D-09 OVMax= 5.41D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.08D+00 4.51D-01 E= -2772.00143708642 Delta-E= -0.000000041655 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143708642 IErMin= 4 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.207D+00 0.209D+00 0.600D+00 Coeff: -0.163D-01 0.207D+00 0.209D+00 0.600D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=1.08D-05 DE=-4.17D-08 OVMax= 1.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.08D+00 4.87D-01 6.84D-01 E= -2772.00143708803 Delta-E= -0.000000001613 Rises=F Damp=F DIIS: error= 9.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143708803 IErMin= 5 ErrMin= 9.50D-07 ErrMax= 9.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.655D-01 0.947D-01 0.393D+00 0.452D+00 Coeff: -0.558D-02 0.655D-01 0.947D-01 0.393D+00 0.452D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=4.04D-06 DE=-1.61D-09 OVMax= 5.10D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.08D+00 4.98D-01 7.57D-01 5.99D-01 E= -2772.00143708845 Delta-E= -0.000000000413 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143708845 IErMin= 6 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 6.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-03 0.792D-02 0.231D-01 0.125D+00 0.211D+00 0.634D+00 Coeff: -0.909D-03 0.792D-02 0.231D-01 0.125D+00 0.211D+00 0.634D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.04D-09 MaxDP=7.95D-07 DE=-4.13D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -2772.00143709 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0072 KE= 2.752221016675D+03 PE=-1.846640248521D+04 EE= 6.949094537591D+03 Leave Link 502 at Thu Oct 23 00:39:00 2014, MaxMem= 1048576000 cpu: 811.8 (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 00:39:01 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:39:01 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 00:39:56 2014, MaxMem= 1048576000 cpu: 436.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69365867D+00 1.21627858D+00-9.81745806D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022433 0.000041170 -0.000015151 2 6 -0.000017426 -0.000005700 0.000056002 3 6 0.000016154 -0.000006324 -0.000004292 4 6 -0.000030988 0.000016066 -0.000008393 5 6 0.000003656 -0.000014036 -0.000001103 6 1 -0.000001811 -0.000002062 -0.000008165 7 1 0.000003124 0.000002848 -0.000005802 8 1 0.000000070 0.000004474 -0.000006067 9 1 -0.000002561 -0.000004554 -0.000006237 10 8 0.000003576 -0.000014365 -0.000022488 11 8 0.000025967 0.000007459 -0.000036219 12 8 -0.000017032 -0.000011489 -0.000001097 13 1 0.000013344 -0.000003173 -0.000000652 14 8 0.000020055 -0.000006275 -0.000017713 15 1 -0.000002052 -0.000001354 0.000001205 16 6 0.000019559 -0.000011998 0.000001122 17 8 -0.000014937 0.000007278 0.000000087 18 8 0.000003973 0.000008390 -0.000010551 19 6 -0.000002334 0.000008180 -0.000001517 20 1 -0.000002723 0.000004135 -0.000003256 21 1 -0.000001752 0.000003900 -0.000001328 22 1 -0.000004303 0.000005705 -0.000002173 23 6 -0.000016659 -0.000021643 -0.000017778 24 6 -0.000014560 0.000005206 -0.000020586 25 6 -0.000005317 -0.000002940 0.000013742 26 6 0.000030818 -0.000008946 -0.000018522 27 6 -0.000012302 0.000034886 0.000021453 28 1 0.000006300 -0.000001825 0.000000644 29 1 -0.000000977 -0.000005229 0.000002575 30 1 -0.000006334 -0.000006481 0.000008278 31 1 0.000004199 -0.000006274 -0.000007693 32 1 0.000003170 0.000001536 0.000005789 33 8 0.000008242 0.000004151 0.000026690 34 8 0.000003876 0.000012708 0.000014947 35 8 0.000005150 -0.000003380 -0.000001272 36 1 0.000000314 -0.000006593 0.000008938 37 8 -0.000001172 -0.000013015 0.000025728 38 1 0.000002362 -0.000001210 0.000001989 39 6 0.000028964 -0.000005650 0.000014462 40 8 0.000010552 -0.000005888 -0.000011872 41 8 -0.000018049 0.000001351 -0.000005940 42 6 0.000005339 -0.000007514 -0.000009168 43 1 0.000002769 -0.000015725 0.000015201 44 1 0.000000635 0.000002271 -0.000005833 45 1 -0.000006151 0.000005172 -0.000024757 46 6 -0.000001788 -0.000008124 -0.000012653 47 6 0.000023632 0.000000088 0.000007533 48 6 0.000002400 0.000001294 0.000008100 49 6 -0.000007364 0.000009826 0.000004941 50 6 0.000009284 -0.000009630 0.000002132 51 1 -0.000000639 -0.000000881 0.000003345 52 1 -0.000003606 0.000000137 0.000003945 53 1 -0.000000095 -0.000001729 0.000001425 54 1 -0.000002482 0.000002397 -0.000002814 55 1 -0.000002891 0.000006088 0.000008070 56 8 -0.000011315 0.000005500 0.000011950 57 8 -0.000012473 0.000006764 0.000005794 58 1 -0.000000833 0.000001634 0.000002712 59 8 -0.000002298 0.000002069 0.000016494 60 1 -0.000002101 0.000001736 0.000004138 61 8 0.000000574 -0.000006507 0.000002011 62 1 0.000001446 0.000001947 0.000010276 63 6 -0.000034256 0.000030100 -0.000013303 64 8 0.000037702 -0.000003761 0.000002945 65 8 -0.000015398 -0.000003281 -0.000011492 66 6 0.000001462 -0.000001602 -0.000007661 67 1 -0.000000585 -0.000000772 0.000000489 68 1 0.000001909 -0.000004094 -0.000000977 69 1 -0.000000170 -0.000005868 -0.000004530 70 19 -0.000000410 -0.000006577 0.000013904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056002 RMS 0.000012163 Leave Link 716 at Thu Oct 23 00:39:56 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 0.000075134 RMS 0.000007691 Search for a local minimum. Step number 42 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76909D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.97D-07 DEPred=-1.24D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.81D-03 DXMaxT set to 6.56D-01 ITU= 0 0 0 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 0 0 0 0 -1 1 1 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00029 0.00174 0.00221 0.00280 0.00367 Eigenvalues --- 0.00482 0.00598 0.00654 0.00669 0.00825 Eigenvalues --- 0.00929 0.01041 0.01217 0.01372 0.01409 Eigenvalues --- 0.01472 0.01517 0.01565 0.01591 0.01596 Eigenvalues --- 0.01664 0.01694 0.01721 0.01770 0.01970 Eigenvalues --- 0.02057 0.02126 0.02299 0.02346 0.02386 Eigenvalues --- 0.02589 0.02748 0.02963 0.03036 0.03223 Eigenvalues --- 0.03523 0.03639 0.03719 0.03825 0.04056 Eigenvalues --- 0.04203 0.04323 0.04471 0.04555 0.04652 Eigenvalues --- 0.04793 0.04837 0.04884 0.04991 0.05050 Eigenvalues --- 0.05085 0.05207 0.05320 0.05366 0.05560 Eigenvalues --- 0.05636 0.05750 0.05958 0.06015 0.06117 Eigenvalues --- 0.06343 0.06512 0.06591 0.06748 0.06948 Eigenvalues --- 0.07000 0.07128 0.07145 0.07350 0.07509 Eigenvalues --- 0.07532 0.07783 0.07922 0.08181 0.08842 Eigenvalues --- 0.08989 0.09256 0.09333 0.09857 0.10089 Eigenvalues --- 0.10120 0.10312 0.10407 0.10813 0.10818 Eigenvalues --- 0.10855 0.11249 0.11906 0.12801 0.13325 Eigenvalues --- 0.13444 0.14196 0.15302 0.15420 0.15484 Eigenvalues --- 0.15818 0.15912 0.15980 0.15999 0.16002 Eigenvalues --- 0.16006 0.16014 0.16023 0.16047 0.16069 Eigenvalues --- 0.16142 0.16243 0.16324 0.16885 0.17253 Eigenvalues --- 0.17401 0.17790 0.18292 0.19040 0.19426 Eigenvalues --- 0.19565 0.19972 0.20483 0.20551 0.20907 Eigenvalues --- 0.21224 0.21896 0.22848 0.23179 0.23195 Eigenvalues --- 0.24215 0.24463 0.24877 0.25283 0.25647 Eigenvalues --- 0.25925 0.26342 0.26634 0.26812 0.27004 Eigenvalues --- 0.27351 0.27626 0.28451 0.28742 0.30227 Eigenvalues --- 0.31152 0.31251 0.31320 0.31436 0.31541 Eigenvalues --- 0.31609 0.31639 0.31781 0.31798 0.31820 Eigenvalues --- 0.31886 0.31985 0.32095 0.32114 0.32715 Eigenvalues --- 0.33644 0.33737 0.33971 0.34011 0.34050 Eigenvalues --- 0.34142 0.34149 0.34177 0.34260 0.34402 Eigenvalues --- 0.34408 0.34477 0.34984 0.36831 0.37643 Eigenvalues --- 0.39120 0.40723 0.40938 0.41805 0.42425 Eigenvalues --- 0.42804 0.43155 0.43520 0.43736 0.43928 Eigenvalues --- 0.44075 0.44780 0.45155 0.45314 0.45573 Eigenvalues --- 0.45942 0.46396 0.48615 0.50979 0.54555 Eigenvalues --- 0.55256 0.55582 0.56699 0.57404 0.57692 Eigenvalues --- 0.57740 0.58132 0.58153 0.58356 0.62851 Eigenvalues --- 0.80471 0.97942 1.00612 6.06084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.94259260D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.16D-07 SmlDif= 1.00D-05 RMS Error= 0.2342866326D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.79658 -0.53577 -0.57445 0.29139 0.02226 Iteration 1 RMS(Cart)= 0.00091904 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 4.69D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52843 -0.00001 0.00003 -0.00001 0.00002 2.52845 R2 2.59689 0.00001 -0.00006 0.00002 -0.00004 2.59685 R3 2.84920 0.00000 -0.00003 0.00000 -0.00003 2.84917 R4 2.90813 0.00000 0.00000 0.00000 0.00000 2.90813 R5 2.05635 0.00001 0.00000 0.00000 0.00000 2.05635 R6 2.69170 -0.00003 -0.00004 -0.00002 -0.00007 2.69163 R7 2.70051 0.00002 0.00010 0.00001 0.00011 2.70063 R8 2.90600 0.00002 0.00002 0.00001 0.00003 2.90603 R9 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R10 2.67064 0.00000 -0.00003 0.00000 -0.00003 2.67061 R11 2.85669 0.00000 -0.00001 0.00001 0.00000 2.85669 R12 2.08459 0.00000 0.00002 0.00000 0.00002 2.08461 R13 2.68841 -0.00002 -0.00006 -0.00001 -0.00007 2.68835 R14 2.05429 0.00000 -0.00001 0.00000 -0.00001 2.05429 R15 2.71293 -0.00002 0.00013 -0.00003 0.00010 2.71303 R16 1.84163 0.00001 0.00000 0.00000 0.00001 1.84164 R17 1.83278 0.00000 0.00000 0.00000 0.00000 1.83279 R18 2.50301 0.00001 0.00000 0.00000 0.00000 2.50301 R19 2.31137 0.00001 0.00002 0.00000 0.00002 2.31139 R20 2.73704 0.00000 -0.00003 0.00000 -0.00003 2.73702 R21 2.06514 0.00000 0.00001 0.00000 0.00000 2.06515 R22 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R23 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R24 2.89255 -0.00002 0.00002 0.00000 0.00002 2.89257 R25 2.07545 0.00000 -0.00001 0.00001 -0.00001 2.07544 R26 2.70716 0.00001 0.00000 0.00000 0.00000 2.70715 R27 2.88738 0.00000 -0.00003 0.00000 -0.00003 2.88735 R28 2.89231 0.00001 -0.00003 0.00002 -0.00002 2.89229 R29 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 R30 2.72080 -0.00001 -0.00004 -0.00003 -0.00008 2.72073 R31 2.64471 0.00001 0.00003 0.00001 0.00004 2.64475 R32 2.93067 -0.00001 0.00011 -0.00001 0.00010 2.93077 R33 2.07389 0.00000 -0.00001 0.00000 -0.00001 2.07388 R34 2.67678 0.00000 0.00003 0.00000 0.00003 2.67681 R35 2.94130 0.00003 -0.00008 0.00003 -0.00004 2.94126 R36 2.07494 0.00000 0.00001 0.00000 0.00001 2.07495 R37 2.68036 0.00002 -0.00010 0.00002 -0.00008 2.68028 R38 2.06060 0.00001 0.00000 0.00000 0.00000 2.06060 R39 2.70294 0.00000 0.00016 -0.00001 0.00015 2.70309 R40 1.85122 0.00000 0.00001 0.00000 0.00000 1.85123 R41 1.83305 0.00000 0.00000 0.00000 0.00000 1.83305 R42 2.53334 0.00000 0.00003 -0.00002 0.00001 2.53336 R43 2.29632 0.00002 -0.00001 0.00000 -0.00001 2.29631 R44 6.99836 0.00000 0.00014 0.00020 0.00035 6.99870 R45 2.74095 0.00001 0.00007 -0.00001 0.00006 2.74101 R46 5.93455 0.00000 -0.00028 -0.00007 -0.00035 5.93420 R47 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R48 2.06203 0.00000 -0.00001 0.00000 -0.00001 2.06202 R49 2.06516 0.00000 -0.00002 0.00000 -0.00002 2.06513 R50 7.64344 -0.00001 -0.00051 -0.00002 -0.00053 7.64291 R51 2.93870 0.00000 -0.00012 0.00000 -0.00012 2.93858 R52 2.07012 0.00000 0.00001 0.00000 0.00001 2.07014 R53 2.68534 0.00001 -0.00003 0.00002 -0.00001 2.68533 R54 2.88847 0.00001 0.00005 0.00000 0.00005 2.88852 R55 2.90051 0.00000 0.00006 0.00002 0.00008 2.90059 R56 2.06706 0.00000 -0.00001 0.00000 0.00000 2.06706 R57 2.68165 0.00001 0.00002 0.00001 0.00002 2.68167 R58 2.67191 -0.00001 0.00000 -0.00001 -0.00001 2.67190 R59 2.89746 0.00001 -0.00004 0.00002 -0.00002 2.89744 R60 2.06483 0.00000 0.00000 -0.00001 -0.00001 2.06482 R61 2.67791 0.00000 -0.00003 -0.00001 -0.00004 2.67787 R62 2.89708 0.00000 0.00000 0.00000 0.00000 2.89708 R63 2.08017 0.00000 0.00000 0.00000 0.00000 2.08017 R64 2.68679 0.00000 -0.00001 0.00000 0.00000 2.68678 R65 2.06582 0.00001 -0.00001 0.00000 -0.00001 2.06580 R66 1.83435 0.00000 0.00001 0.00000 0.00000 1.83435 R67 1.84146 0.00000 0.00000 0.00000 0.00000 1.84146 R68 1.84230 0.00000 -0.00002 0.00000 -0.00002 1.84228 R69 2.53684 0.00000 -0.00001 -0.00002 -0.00003 2.53681 R70 2.29282 0.00000 0.00001 0.00000 0.00000 2.29282 R71 6.59385 0.00001 0.00023 0.00024 0.00047 6.59432 R72 2.72151 0.00000 -0.00002 0.00000 -0.00002 2.72149 R73 4.91265 -0.00001 -0.00001 -0.00021 -0.00022 4.91243 R74 2.06684 0.00000 0.00001 0.00000 0.00001 2.06685 R75 2.06660 0.00000 -0.00001 0.00000 -0.00001 2.06659 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17699 0.00001 -0.00003 0.00000 -0.00004 2.17696 A2 2.14608 0.00002 -0.00015 0.00006 -0.00009 2.14600 A3 1.95595 -0.00003 0.00018 -0.00006 0.00012 1.95607 A4 1.93733 -0.00001 0.00004 0.00000 0.00003 1.93736 A5 1.94110 0.00001 -0.00002 0.00000 -0.00003 1.94107 A6 1.97327 0.00000 0.00003 -0.00003 0.00000 1.97327 A7 1.84764 0.00000 0.00001 0.00003 0.00003 1.84767 A8 1.91931 0.00001 -0.00005 0.00001 -0.00004 1.91927 A9 1.83873 -0.00001 0.00000 0.00001 0.00001 1.83873 A10 1.96848 0.00000 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2.09692 0.00000 0.00002 0.00000 0.00001 2.09693 A30 2.08876 -0.00001 -0.00001 0.00000 -0.00001 2.08875 A31 2.09712 0.00001 0.00000 0.00000 0.00000 2.09712 A32 2.11823 0.00000 0.00002 0.00002 0.00004 2.11827 A33 1.93312 0.00000 0.00000 0.00002 0.00001 1.93314 A34 1.91838 0.00000 0.00003 -0.00003 0.00001 1.91839 A35 1.83203 0.00000 0.00001 0.00002 0.00003 1.83206 A36 1.92779 0.00000 -0.00001 -0.00001 -0.00002 1.92777 A37 1.92084 0.00000 -0.00003 0.00000 -0.00002 1.92081 A38 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A39 1.90840 0.00001 0.00001 0.00003 0.00003 1.90844 A40 1.92748 -0.00001 -0.00004 0.00000 -0.00004 1.92744 A41 1.91939 0.00000 0.00002 0.00001 0.00003 1.91942 A42 1.91698 0.00000 0.00001 0.00001 0.00002 1.91700 A43 1.87835 0.00000 0.00006 0.00002 0.00009 1.87843 A44 1.91259 0.00000 -0.00005 -0.00007 -0.00012 1.91247 A45 1.86658 0.00000 -0.00002 -0.00002 -0.00004 1.86654 A46 1.94491 0.00001 0.00000 0.00004 0.00004 1.94495 A47 2.05023 0.00001 0.00010 0.00002 0.00012 2.05035 A48 1.90736 0.00000 0.00002 -0.00001 0.00001 1.90737 A49 1.80989 0.00000 0.00000 -0.00003 -0.00003 1.80985 A50 1.87695 -0.00001 -0.00009 -0.00001 -0.00010 1.87684 A51 1.89141 -0.00001 0.00003 0.00000 0.00004 1.89145 A52 1.87690 0.00000 0.00009 0.00000 0.00009 1.87699 A53 1.96393 0.00001 0.00003 0.00002 0.00005 1.96398 A54 1.89475 0.00000 -0.00008 -0.00002 -0.00010 1.89465 A55 1.89413 0.00000 -0.00005 0.00002 -0.00003 1.89409 A56 1.94109 0.00000 -0.00003 -0.00002 -0.00006 1.94103 A57 1.96185 -0.00001 0.00000 0.00003 0.00003 1.96188 A58 1.84960 0.00001 -0.00012 0.00002 -0.00010 1.84950 A59 1.95208 -0.00001 0.00003 -0.00003 0.00000 1.95208 A60 1.87296 0.00000 0.00003 0.00000 0.00003 1.87299 A61 1.87693 0.00001 0.00003 -0.00001 0.00003 1.87696 A62 1.94998 0.00000 0.00002 -0.00002 0.00001 1.94999 A63 1.80762 -0.00003 -0.00004 0.00002 -0.00002 1.80760 A64 1.99537 0.00001 -0.00011 0.00000 -0.00012 1.99526 A65 1.91514 0.00001 -0.00002 0.00001 0.00000 1.91513 A66 1.90072 0.00001 0.00002 0.00001 0.00004 1.90076 A67 1.92633 0.00001 0.00006 -0.00002 0.00003 1.92636 A68 1.91584 -0.00001 0.00009 -0.00003 0.00006 1.91590 A69 2.03617 0.00000 0.00007 0.00003 0.00011 2.03628 A70 2.09410 0.00000 -0.00007 -0.00003 -0.00011 2.09399 A71 1.86282 -0.00001 -0.00005 -0.00001 -0.00006 1.86276 A72 1.89101 -0.00001 0.00005 -0.00001 0.00004 1.89105 A73 1.98322 0.00000 -0.00003 -0.00003 -0.00006 1.98316 A74 2.13972 0.00000 0.00003 0.00002 0.00006 2.13978 A75 1.36064 0.00000 0.00006 0.00000 0.00006 1.36069 A76 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 A77 2.38480 -0.00001 -0.00004 0.00020 0.00016 2.38496 A78 2.02149 0.00001 -0.00003 0.00002 0.00000 2.02149 A79 1.83399 -0.00001 -0.00004 -0.00004 -0.00008 1.83391 A80 1.92117 0.00000 -0.00009 0.00003 -0.00006 1.92111 A81 1.92638 0.00001 -0.00001 0.00003 0.00002 1.92640 A82 1.93786 0.00001 0.00002 -0.00001 0.00001 1.93787 A83 1.93723 0.00000 0.00000 0.00002 0.00002 1.93725 A84 1.45567 -0.00002 -0.00049 -0.00035 -0.00084 1.45484 A85 1.90651 -0.00001 0.00011 -0.00003 0.00008 1.90660 A86 2.66838 0.00001 0.00004 0.00003 0.00007 2.66845 A87 1.48292 0.00001 0.00029 0.00035 0.00064 1.48356 A88 1.88318 0.00000 0.00003 -0.00001 0.00001 1.88320 A89 1.93425 0.00000 -0.00007 0.00001 -0.00006 1.93419 A90 1.94069 0.00001 0.00018 0.00004 0.00022 1.94091 A91 1.91024 0.00000 -0.00002 -0.00002 -0.00004 1.91020 A92 1.92734 0.00000 -0.00014 -0.00004 -0.00018 1.92716 A93 1.86842 0.00000 0.00002 0.00002 0.00005 1.86846 A94 1.93826 0.00000 -0.00005 0.00002 -0.00003 1.93823 A95 1.94572 0.00000 0.00006 -0.00002 0.00003 1.94575 A96 1.85123 0.00000 -0.00001 0.00002 0.00001 1.85124 A97 1.82298 0.00000 0.00002 0.00000 0.00003 1.82300 A98 1.94198 0.00000 -0.00001 0.00004 0.00003 1.94201 A99 1.96603 0.00000 0.00000 -0.00006 -0.00006 1.96597 A100 1.92675 0.00000 0.00000 0.00001 0.00001 1.92676 A101 1.89599 0.00000 -0.00001 0.00001 0.00000 1.89599 A102 1.96253 0.00000 -0.00006 0.00000 -0.00006 1.96247 A103 1.89087 0.00000 -0.00002 -0.00002 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1.55106 -0.00002 -0.00053 -0.00043 -0.00095 1.55011 D1 0.03025 -0.00001 -0.00007 -0.00002 -0.00009 0.03016 D2 -3.13120 0.00000 -0.00002 0.00002 0.00000 -3.13120 D3 3.06610 -0.00001 -0.00004 -0.00007 -0.00012 3.06599 D4 -0.09535 -0.00001 0.00001 -0.00004 -0.00003 -0.09538 D5 0.41272 0.00001 0.00024 0.00004 0.00027 0.41299 D6 -2.63317 0.00001 0.00023 0.00008 0.00031 -2.63286 D7 2.18082 0.00000 0.00058 -0.00007 0.00052 2.18133 D8 -0.99082 0.00000 0.00066 -0.00006 0.00060 -0.99022 D9 -1.05451 -0.00001 0.00060 -0.00011 0.00049 -1.05402 D10 2.05704 0.00000 0.00068 -0.00011 0.00057 2.05761 D11 3.00001 0.00000 0.00003 0.00004 0.00007 3.00008 D12 0.96804 0.00000 0.00003 0.00004 0.00008 0.96811 D13 -1.04232 0.00000 0.00006 0.00005 0.00011 -1.04221 D14 0.94774 0.00000 0.00002 0.00001 0.00003 0.94777 D15 -1.08423 0.00000 0.00001 0.00001 0.00003 -1.08420 D16 -3.09459 0.00000 0.00004 0.00002 0.00006 -3.09453 D17 -1.11679 0.00001 0.00002 0.00002 0.00004 -1.11675 D18 3.13442 0.00001 0.00001 0.00003 0.00004 3.13447 D19 1.12407 0.00001 0.00004 0.00003 0.00008 1.12414 D20 -0.88160 0.00000 -0.00022 -0.00003 -0.00025 -0.88185 D21 -2.98754 0.00000 -0.00025 -0.00004 -0.00029 -2.98784 D22 1.26237 -0.00001 -0.00020 -0.00007 -0.00026 1.26211 D23 -1.52561 0.00000 0.00012 -0.00011 0.00001 -1.52559 D24 0.65061 0.00000 0.00015 -0.00013 0.00002 0.65063 D25 2.63436 0.00000 0.00013 -0.00009 0.00004 2.63440 D26 -0.51406 0.00001 0.00012 0.00001 0.00014 -0.51393 D27 1.57145 0.00000 0.00003 0.00000 0.00002 1.57147 D28 -2.64800 0.00000 0.00002 0.00001 0.00003 -2.64798 D29 1.51537 0.00001 0.00006 0.00002 0.00008 1.51545 D30 -2.68231 0.00000 -0.00004 0.00000 -0.00003 -2.68234 D31 -0.61857 0.00000 -0.00005 0.00002 -0.00003 -0.61860 D32 -2.72935 0.00001 0.00006 0.00001 0.00007 -2.72928 D33 -0.64384 0.00000 -0.00003 -0.00001 -0.00004 -0.64388 D34 1.41990 0.00000 -0.00004 0.00000 -0.00004 1.41986 D35 -1.50202 0.00000 0.00024 -0.00003 0.00021 -1.50181 D36 0.73214 0.00001 0.00025 -0.00002 0.00023 0.73237 D37 2.77199 0.00001 0.00029 -0.00004 0.00026 2.77225 D38 0.04418 0.00000 -0.00010 -0.00001 -0.00011 0.04407 D39 -3.07760 -0.00001 -0.00016 -0.00004 -0.00020 -3.07780 D40 -2.03708 0.00000 0.00001 -0.00001 0.00000 -2.03709 D41 1.12432 0.00000 -0.00005 -0.00005 -0.00009 1.12423 D42 2.12185 0.00000 -0.00002 -0.00001 -0.00002 2.12183 D43 -0.99993 0.00000 -0.00007 -0.00004 -0.00011 -1.00004 D44 -2.86103 -0.00001 -0.00050 0.00003 -0.00048 -2.86151 D45 1.29689 -0.00001 -0.00059 0.00003 -0.00056 1.29634 D46 -0.81555 0.00000 -0.00057 0.00005 -0.00053 -0.81607 D47 2.74620 0.00000 -0.00021 -0.00003 -0.00024 2.74596 D48 -1.47139 0.00000 -0.00026 0.00000 -0.00027 -1.47165 D49 0.68954 0.00001 -0.00024 -0.00003 -0.00027 0.68927 D50 -0.11361 0.00000 -0.00039 0.00005 -0.00033 -0.11394 D51 3.05817 0.00000 -0.00047 0.00005 -0.00042 3.05775 D52 -0.75761 0.00000 0.00001 0.00043 0.00045 -0.75717 D53 1.37748 0.00000 0.00002 0.00042 0.00043 1.37792 D54 -2.83017 0.00000 0.00004 0.00041 0.00045 -2.82971 D55 3.13896 0.00000 -0.00018 0.00009 -0.00009 3.13887 D56 1.00889 0.00000 -0.00003 0.00007 0.00004 1.00893 D57 -1.09538 0.00000 -0.00019 0.00011 -0.00008 -1.09547 D58 1.02765 0.00000 -0.00017 0.00006 -0.00011 1.02755 D59 -1.10242 0.00000 -0.00002 0.00004 0.00002 -1.10240 D60 3.07650 0.00000 -0.00018 0.00008 -0.00010 3.07640 D61 -1.08533 0.00000 -0.00009 0.00014 0.00005 -1.08527 D62 3.06779 0.00000 0.00006 0.00012 0.00018 3.06797 D63 0.96352 0.00000 -0.00010 0.00016 0.00005 0.96358 D64 0.67985 0.00001 -0.00010 -0.00010 -0.00019 0.67966 D65 -1.42634 0.00000 -0.00008 -0.00014 -0.00022 -1.42656 D66 2.79687 0.00000 -0.00013 -0.00013 -0.00026 2.79661 D67 2.38642 -0.00001 -0.00007 -0.00013 -0.00021 2.38622 D68 -0.78124 -0.00001 0.00007 -0.00027 -0.00020 -0.78145 D69 1.63157 -0.00002 0.00007 -0.00001 0.00007 1.63164 D70 -1.81935 0.00000 -0.00002 -0.00008 -0.00010 -1.81946 D71 1.29616 0.00000 0.00012 -0.00022 -0.00010 1.29607 D72 -2.57420 -0.00001 0.00013 0.00004 0.00017 -2.57403 D73 0.26453 0.00000 0.00000 -0.00010 -0.00010 0.26444 D74 -2.90313 0.00001 0.00014 -0.00023 -0.00009 -2.90322 D75 -0.49031 0.00000 0.00015 0.00003 0.00018 -0.49014 D76 0.99482 0.00000 0.00011 0.00008 0.00019 0.99501 D77 -1.05026 0.00000 0.00013 0.00010 0.00024 -1.05002 D78 3.08939 0.00000 0.00009 0.00012 0.00021 3.08960 D79 -1.08867 0.00000 0.00010 0.00008 0.00018 -1.08849 D80 -3.13375 0.00000 0.00013 0.00010 0.00023 -3.13352 D81 1.00590 0.00000 0.00008 0.00011 0.00020 1.00610 D82 3.01838 0.00000 0.00015 0.00004 0.00019 3.01857 D83 0.97330 0.00000 0.00017 0.00006 0.00023 0.97353 D84 -1.17023 0.00000 0.00013 0.00008 0.00021 -1.17003 D85 0.41987 0.00000 0.00005 0.00005 0.00010 0.41997 D86 -1.63923 0.00000 0.00007 0.00005 0.00012 -1.63911 D87 2.69014 0.00001 0.00011 0.00009 0.00021 2.69035 D88 1.19880 0.00001 -0.00022 -0.00010 -0.00031 1.19848 D89 -3.03010 0.00000 -0.00019 -0.00013 -0.00032 -3.03042 D90 -1.01088 -0.00001 -0.00021 -0.00016 -0.00037 -1.01126 D91 0.61771 0.00000 -0.00020 -0.00014 -0.00034 0.61737 D92 2.65845 0.00000 -0.00024 -0.00011 -0.00035 2.65810 D93 -1.49583 0.00000 -0.00027 -0.00013 -0.00040 -1.49623 D94 2.65130 0.00000 -0.00011 -0.00015 -0.00026 2.65104 D95 -1.59115 0.00000 -0.00015 -0.00012 -0.00027 -1.59142 D96 0.53776 0.00000 -0.00018 -0.00014 -0.00032 0.53744 D97 -1.51994 0.00000 -0.00023 -0.00018 -0.00041 -1.52035 D98 0.52080 0.00000 -0.00026 -0.00015 -0.00041 0.52038 D99 2.64970 -0.00001 -0.00030 -0.00017 -0.00047 2.64924 D100 1.52735 0.00001 -0.00015 0.00006 -0.00009 1.52726 D101 -2.66284 0.00000 -0.00013 0.00010 -0.00003 -2.66287 D102 -0.57972 0.00000 -0.00027 0.00007 -0.00021 -0.57993 D103 -1.61081 0.00002 0.00030 0.00004 0.00034 -1.61047 D104 0.40112 0.00000 0.00019 0.00008 0.00028 0.40139 D105 2.51182 0.00000 0.00033 0.00005 0.00038 2.51220 D106 2.64562 0.00001 0.00043 0.00000 0.00043 2.64605 D107 -1.62564 -0.00001 0.00033 0.00004 0.00036 -1.62527 D108 0.48507 0.00000 0.00046 0.00000 0.00047 0.48554 D109 0.54526 0.00001 0.00036 0.00002 0.00038 0.54564 D110 2.55719 -0.00001 0.00026 0.00006 0.00032 2.55751 D111 -1.61529 -0.00001 0.00040 0.00002 0.00042 -1.61486 D112 -1.30855 0.00000 -0.00010 -0.00001 -0.00011 -1.30866 D113 2.81261 0.00000 -0.00015 -0.00002 -0.00017 2.81244 D114 0.76167 0.00000 -0.00022 -0.00001 -0.00023 0.76144 D115 2.26070 0.00000 -0.00001 -0.00004 -0.00006 2.26065 D116 -2.01086 0.00000 -0.00002 -0.00003 -0.00005 -2.01091 D117 0.13726 0.00000 -0.00010 -0.00004 -0.00014 0.13711 D118 3.01980 0.00000 0.00011 -0.00009 0.00002 3.01982 D119 -0.09537 -0.00001 -0.00003 0.00005 0.00001 -0.09535 D120 2.69940 0.00000 0.00009 -0.00002 0.00007 2.69947 D121 1.27144 0.00001 0.00015 0.00010 0.00025 1.27169 D122 1.36497 0.00001 0.00046 0.00027 0.00073 1.36571 D123 -1.39866 0.00000 0.00019 0.00011 0.00030 -1.39835 D124 -2.82661 0.00001 0.00025 0.00023 0.00048 -2.82613 D125 -2.73308 0.00001 0.00056 0.00041 0.00097 -2.73211 D126 -3.01174 -0.00002 -0.00060 -0.00031 -0.00091 -3.01264 D127 -0.92404 -0.00001 -0.00064 -0.00033 -0.00097 -0.92501 D128 1.18180 -0.00001 -0.00057 -0.00032 -0.00089 1.18091 D129 -2.58594 0.00000 -0.00045 -0.00030 -0.00074 -2.58668 D130 -0.96704 0.00000 -0.00053 -0.00029 -0.00082 -0.96786 D131 -0.74183 0.00000 -0.00035 -0.00023 -0.00058 -0.74242 D132 -0.41246 -0.00001 -0.00147 -0.00108 -0.00254 -0.41500 D133 1.20644 0.00000 -0.00155 -0.00108 -0.00262 1.20382 D134 1.43165 0.00000 -0.00137 -0.00102 -0.00239 1.42926 D135 1.74501 0.00000 -0.00047 -0.00031 -0.00078 1.74424 D136 -2.91927 0.00000 -0.00055 -0.00031 -0.00085 -2.92013 D137 -2.69407 0.00000 -0.00037 -0.00025 -0.00062 -2.69469 D138 3.08931 0.00000 -0.00029 -0.00003 -0.00033 3.08899 D139 1.02796 0.00000 -0.00023 -0.00001 -0.00024 1.02771 D140 -1.07314 0.00000 -0.00031 -0.00005 -0.00036 -1.07350 D141 0.99816 0.00000 -0.00024 -0.00001 -0.00025 0.99791 D142 -1.06320 0.00000 -0.00018 0.00001 -0.00017 -1.06336 D143 3.11889 0.00000 -0.00025 -0.00003 -0.00028 3.11861 D144 -1.07783 0.00000 -0.00034 -0.00007 -0.00041 -1.07824 D145 -3.13919 0.00000 -0.00028 -0.00005 -0.00033 -3.13951 D146 1.04290 0.00000 -0.00035 -0.00009 -0.00044 1.04246 D147 1.07521 0.00000 0.00011 0.00006 0.00017 1.07538 D148 -0.99968 0.00000 0.00013 0.00008 0.00021 -0.99947 D149 -3.08888 0.00001 0.00030 0.00013 0.00042 -3.08845 D150 -1.55001 -0.00001 0.00008 -0.00017 -0.00010 -1.55010 D151 1.54213 -0.00001 0.00025 -0.00009 0.00016 1.54229 D152 0.80495 0.00001 0.00056 0.00029 0.00085 0.80580 D153 0.53997 -0.00001 0.00014 -0.00019 -0.00006 0.53991 D154 -2.65108 0.00000 0.00031 -0.00011 0.00020 -2.65088 D155 2.89493 0.00001 0.00061 0.00028 0.00089 2.89582 D156 2.61815 -0.00001 0.00004 -0.00022 -0.00018 2.61797 D157 -0.57290 -0.00001 0.00021 -0.00014 0.00008 -0.57282 D158 -1.31008 0.00001 0.00052 0.00025 0.00077 -1.30931 D159 2.93065 0.00000 -0.00011 0.00007 -0.00005 2.93060 D160 0.85966 0.00000 -0.00009 0.00008 0.00000 0.85966 D161 -1.19955 0.00000 -0.00006 0.00012 0.00006 -1.19949 D162 0.90558 0.00000 -0.00014 0.00006 -0.00008 0.90550 D163 -1.16541 0.00000 -0.00011 0.00008 -0.00004 -1.16545 D164 3.05857 0.00000 -0.00009 0.00011 0.00003 3.05859 D165 -1.24034 0.00000 -0.00017 0.00014 -0.00003 -1.24036 D166 2.97186 0.00000 -0.00014 0.00015 0.00002 2.97187 D167 0.91265 0.00000 -0.00011 0.00019 0.00008 0.91273 D168 -0.97674 0.00000 0.00003 -0.00009 -0.00006 -0.97681 D169 -3.07122 0.00000 0.00005 -0.00011 -0.00006 -3.07128 D170 1.10208 0.00000 0.00005 -0.00013 -0.00008 1.10201 D171 -2.85306 0.00000 0.00006 -0.00001 0.00006 -2.85300 D172 -0.74327 0.00000 -0.00002 0.00005 0.00004 -0.74323 D173 1.29709 0.00000 0.00000 0.00005 0.00005 1.29714 D174 -0.96746 0.00000 0.00014 0.00004 0.00018 -0.96728 D175 1.09309 0.00000 0.00012 0.00007 0.00019 1.09328 D176 -3.09548 0.00000 0.00018 0.00006 0.00024 -3.09524 D177 1.10665 0.00000 0.00012 0.00005 0.00016 1.10681 D178 -3.11599 0.00000 0.00010 0.00007 0.00017 -3.11581 D179 -1.02137 0.00000 0.00015 0.00007 0.00022 -1.02115 D180 3.13894 0.00000 0.00017 0.00000 0.00017 3.13911 D181 -1.08370 0.00000 0.00015 0.00003 0.00018 -1.08352 D182 1.01092 0.00000 0.00020 0.00002 0.00023 1.01115 D183 -0.72971 0.00000 -0.00025 -0.00003 -0.00028 -0.72999 D184 1.42636 0.00000 -0.00024 0.00001 -0.00023 1.42613 D185 -2.80775 0.00000 -0.00021 -0.00002 -0.00023 -2.80798 D186 -1.02099 0.00000 0.00011 -0.00008 0.00003 -1.02096 D187 1.01936 0.00000 0.00007 -0.00008 -0.00001 1.01935 D188 3.11846 0.00000 0.00022 -0.00005 0.00017 3.11863 D189 -3.09389 0.00000 0.00011 -0.00010 0.00001 -3.09387 D190 -1.05353 0.00000 0.00007 -0.00010 -0.00002 -1.05356 D191 1.04556 0.00000 0.00022 -0.00006 0.00016 1.04572 D192 1.10119 0.00000 0.00016 -0.00009 0.00007 1.10125 D193 3.14154 0.00000 0.00012 -0.00009 0.00003 3.14157 D194 -1.04255 0.00000 0.00026 -0.00005 0.00021 -1.04234 D195 -0.74863 0.00000 -0.00033 0.00003 -0.00029 -0.74892 D196 -2.87251 0.00000 -0.00032 0.00004 -0.00028 -2.87279 D197 1.34035 0.00000 -0.00027 0.00003 -0.00023 1.34012 D198 -0.14887 0.00000 0.00029 0.00013 0.00042 -0.14846 D199 3.04025 0.00000 0.00012 0.00005 0.00017 3.04042 D200 -2.61473 0.00000 0.00036 0.00003 0.00039 -2.61434 D201 -1.69764 0.00000 -0.00058 -0.00045 -0.00104 -1.69868 D202 -2.01267 0.00000 -0.00056 -0.00044 -0.00100 -2.01367 D203 -2.31619 0.00000 -0.00064 -0.00047 -0.00111 -2.31730 D204 0.74421 0.00000 -0.00036 -0.00019 -0.00055 0.74366 D205 0.42918 0.00000 -0.00034 -0.00018 -0.00052 0.42867 D206 0.12566 -0.00001 -0.00041 -0.00020 -0.00062 0.12504 D207 -1.07411 0.00000 -0.00080 -0.00014 -0.00094 -1.07506 D208 1.08741 0.00000 -0.00079 -0.00015 -0.00094 1.08647 D209 -3.13233 0.00000 -0.00079 -0.00015 -0.00093 -3.13326 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004694 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-1.132367D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:39:56 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731422 -0.041312 1.679214 2 6 0 -3.337696 -1.461711 -0.153982 3 6 0 -4.488231 -0.777722 -0.913382 4 6 0 -4.673164 0.695507 -0.513088 5 6 0 -4.247880 0.930608 0.918372 6 1 0 -5.405809 -1.299557 -0.617164 7 1 0 -4.047237 1.316749 -1.175784 8 1 0 -4.383819 1.919762 1.348304 9 1 0 -3.322197 -2.531804 -0.350927 10 8 0 -3.498336 -1.327404 1.254894 11 8 0 -2.059108 -0.893421 -0.444872 12 8 0 -4.351380 -0.970004 -2.306763 13 1 0 -3.771478 -0.277392 -2.672493 14 8 0 -6.047549 1.000702 -0.717417 15 1 0 -6.159994 1.964010 -0.723931 16 6 0 -3.214912 0.197062 3.075498 17 8 0 -3.683754 -0.515488 4.088839 18 8 0 -2.338540 1.029428 3.263116 19 6 0 -4.790593 -1.433638 3.916581 20 1 0 -5.576007 -0.983079 3.304704 21 1 0 -4.437467 -2.360182 3.461855 22 1 0 -5.161747 -1.618914 4.923592 23 6 0 -0.379871 -0.260425 -1.933059 24 6 0 0.948986 -1.057861 -0.042321 25 6 0 0.960758 -2.351218 -0.860630 26 6 0 -0.497116 -2.681423 -1.273970 27 6 0 -1.332869 -1.403040 -1.573596 28 1 0 0.232131 -0.555006 -2.796129 29 1 0 1.328584 -3.152670 -0.207351 30 1 0 -0.424118 -3.250932 -2.209902 31 1 0 -2.020931 -1.596740 -2.397047 32 1 0 0.274998 -1.223742 0.808892 33 8 0 0.467002 0.053112 -0.820973 34 8 0 2.149876 -0.662597 0.557968 35 8 0 1.747787 -2.244209 -2.033503 36 1 0 2.664488 -2.479247 -1.780354 37 8 0 -1.178734 -3.411484 -0.266940 38 1 0 -0.853570 -4.325286 -0.279228 39 6 0 -1.178618 0.978939 -2.333711 40 8 0 -0.701962 2.117571 -1.810730 41 8 0 -2.136346 0.927626 -3.079855 42 6 0 -1.325035 3.339260 -2.283119 43 1 0 -0.726999 4.144687 -1.858791 44 1 0 -1.307446 3.371152 -3.373686 45 1 0 -2.360292 3.396505 -1.937827 46 6 0 3.750522 1.137465 0.304654 47 6 0 5.188089 0.103048 1.900323 48 6 0 4.862319 -1.290523 1.345501 49 6 0 4.422979 -1.192805 -0.120213 50 6 0 3.243254 -0.222751 -0.252675 51 1 0 4.621025 1.440328 -0.287419 52 1 0 4.037215 -1.712572 1.924270 53 1 0 5.256554 -0.793221 -0.717877 54 1 0 2.932461 -0.123879 -1.296066 55 1 0 5.294651 0.077619 2.988661 56 8 0 4.126038 1.015548 1.669723 57 8 0 6.392774 0.500954 1.276185 58 1 0 6.776880 1.240686 1.773690 59 8 0 5.950666 -2.189679 1.468376 60 1 0 6.752273 -1.690016 1.228937 61 8 0 4.065177 -2.480354 -0.605665 62 1 0 4.743045 -3.097935 -0.274746 63 6 0 2.659440 2.205601 0.233520 64 8 0 2.548180 2.945955 -0.880748 65 8 0 1.856820 2.376880 1.127153 66 6 0 3.511673 2.913669 -1.950642 67 1 0 4.496452 3.239784 -1.604075 68 1 0 3.575597 1.921640 -2.406430 69 1 0 3.138569 3.623695 -2.688473 70 19 0 -0.607274 1.562670 1.278647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386900 0.0581722 0.0566697 Leave Link 202 at Thu Oct 23 00:39:56 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.1701372602 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= 70 NActive= 70 NUniq= 70 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 00:39:56 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:39:58 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:39:58 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000036 0.000072 -0.000084 Rot= 1.000000 0.000004 -0.000001 -0.000008 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 00:39:59 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143428473 DIIS: error= 2.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143428473 IErMin= 1 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=1.39D-04 OVMax= 2.44D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 E= -2772.00143723963 Delta-E= -0.000002954894 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143723963 IErMin= 2 ErrMin= 3.16D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-01 0.106D+01 Coeff: -0.631D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=2.73D-05 DE=-2.95D-06 OVMax= 3.07D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.71D-07 CP: 1.00D+00 1.07D+00 E= -2772.00143725231 Delta-E= -0.000000012686 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143725231 IErMin= 3 ErrMin= 2.80D-06 ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.605D+00 0.439D+00 Coeff: -0.438D-01 0.605D+00 0.439D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=2.08D-05 DE=-1.27D-08 OVMax= 2.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.08D+00 5.31D-01 E= -2772.00143727397 Delta-E= -0.000000021657 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143727397 IErMin= 4 ErrMin= 5.36D-07 ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.152D+00 0.209D+00 0.652D+00 Coeff: -0.122D-01 0.152D+00 0.209D+00 0.652D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=7.17D-06 DE=-2.17D-08 OVMax= 1.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 1.00D+00 1.09D+00 5.71D-01 7.80D-01 E= -2772.00143727485 Delta-E= -0.000000000877 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143727485 IErMin= 5 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02 0.526D-01 0.102D+00 0.423D+00 0.427D+00 Coeff: -0.457D-02 0.526D-01 0.102D+00 0.423D+00 0.427D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=3.53D-06 DE=-8.77D-10 OVMax= 6.51D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.09D+00 5.79D-01 8.30D-01 5.80D-01 E= -2772.00143727473 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2772.00143727485 IErMin= 6 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-03 0.388D-02 0.229D-01 0.127D+00 0.235D+00 0.612D+00 Coeff: -0.555D-03 0.388D-02 0.229D-01 0.127D+00 0.235D+00 0.612D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=7.83D-07 DE= 1.16D-10 OVMax= 1.77D-06 SCF Done: E(RB3LYP) = -2772.00143727 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0072 KE= 2.752220978063D+03 PE=-1.846657167561D+04 EE= 6.949179123014D+03 Leave Link 502 at Thu Oct 23 00:41:40 2014, MaxMem= 1048576000 cpu: 808.1 (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 00:41:41 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:41:41 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 00:42:35 2014, MaxMem= 1048576000 cpu: 435.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69448964D+00 1.21486359D+00-9.69613358D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030074 0.000067943 -0.000018694 2 6 0.000010216 0.000002416 0.000035606 3 6 0.000008979 -0.000009034 0.000004053 4 6 -0.000009175 0.000015186 -0.000014900 5 6 0.000001942 -0.000026356 0.000000941 6 1 -0.000004182 0.000002096 -0.000006732 7 1 -0.000003075 0.000002745 -0.000004264 8 1 0.000000960 0.000006653 -0.000005217 9 1 -0.000005475 -0.000004206 -0.000005134 10 8 0.000013055 -0.000030599 -0.000010194 11 8 0.000011463 -0.000005320 -0.000056345 12 8 -0.000009577 -0.000011134 -0.000004337 13 1 0.000010069 -0.000002691 -0.000003101 14 8 0.000004783 -0.000004790 -0.000016492 15 1 -0.000000460 -0.000002685 0.000000083 16 6 0.000011884 -0.000003938 0.000006266 17 8 -0.000007330 0.000014550 0.000003425 18 8 -0.000000590 -0.000006145 -0.000003755 19 6 -0.000009006 0.000002394 -0.000007914 20 1 -0.000001062 0.000004624 -0.000003040 21 1 -0.000000327 0.000003611 -0.000001562 22 1 -0.000001504 0.000006335 -0.000001421 23 6 -0.000015746 -0.000036102 0.000009111 24 6 -0.000008923 0.000004655 -0.000004236 25 6 -0.000013417 -0.000018361 -0.000006044 26 6 0.000063413 0.000001329 -0.000034468 27 6 -0.000026756 0.000043324 0.000050995 28 1 0.000007780 -0.000001578 -0.000003926 29 1 0.000001189 0.000002154 0.000010584 30 1 -0.000011440 -0.000003799 0.000007033 31 1 0.000004383 -0.000008809 -0.000009400 32 1 0.000000274 -0.000001011 0.000006338 33 8 0.000012249 0.000008705 0.000013295 34 8 0.000016387 0.000009480 -0.000010338 35 8 0.000004649 0.000005212 0.000008304 36 1 -0.000002114 -0.000006846 0.000004087 37 8 -0.000018567 -0.000019237 0.000040249 38 1 0.000003628 0.000000304 0.000000425 39 6 0.000039220 0.000013867 0.000012268 40 8 -0.000006342 0.000000016 -0.000019363 41 8 -0.000022832 -0.000004485 -0.000010420 42 6 0.000026441 -0.000022781 0.000005497 43 1 0.000001676 -0.000012690 0.000007593 44 1 -0.000005320 0.000005989 -0.000008136 45 1 -0.000011178 0.000004137 -0.000028296 46 6 0.000011354 0.000016437 -0.000022532 47 6 0.000015918 -0.000004133 -0.000001639 48 6 -0.000002361 0.000017843 0.000022975 49 6 -0.000005897 0.000017013 -0.000005078 50 6 -0.000023786 -0.000027885 0.000022749 51 1 0.000000080 -0.000007700 0.000004700 52 1 -0.000005730 0.000002485 0.000007165 53 1 0.000000649 0.000000108 0.000002436 54 1 0.000001969 0.000007434 -0.000004961 55 1 -0.000002133 0.000007484 0.000008248 56 8 -0.000011536 0.000003056 0.000018862 57 8 -0.000006367 0.000001191 0.000008007 58 1 -0.000003444 -0.000000328 0.000002773 59 8 0.000004253 -0.000001737 0.000003711 60 1 -0.000001070 -0.000000580 0.000007449 61 8 0.000000094 -0.000009506 0.000001692 62 1 0.000003978 -0.000001055 0.000013492 63 6 -0.000022839 0.000018808 -0.000003367 64 8 0.000018744 -0.000006919 0.000005093 65 8 -0.000014287 -0.000002167 -0.000017021 66 6 0.000009187 0.000000626 -0.000007925 67 1 -0.000001173 -0.000002842 -0.000000674 68 1 -0.000000697 -0.000005230 -0.000000103 69 1 -0.000000029 -0.000003812 -0.000002375 70 19 0.000004954 -0.000003720 0.000007901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067943 RMS 0.000014619 Leave Link 716 at Thu Oct 23 00:42:35 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 0.000039649 RMS 0.000006628 Search for a local minimum. Step number 43 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66281D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -1.86D-07 DEPred=-1.13D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.30D-03 DXMaxT set to 6.56D-01 ITU= 0 0 0 0 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 0 0 0 0 -1 1 1 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00028 0.00165 0.00230 0.00269 0.00350 Eigenvalues --- 0.00447 0.00611 0.00645 0.00672 0.00751 Eigenvalues --- 0.00883 0.00942 0.01216 0.01372 0.01401 Eigenvalues --- 0.01468 0.01517 0.01566 0.01588 0.01593 Eigenvalues --- 0.01645 0.01695 0.01719 0.01761 0.01964 Eigenvalues --- 0.02045 0.02157 0.02216 0.02332 0.02393 Eigenvalues --- 0.02587 0.02744 0.02978 0.03025 0.03211 Eigenvalues --- 0.03506 0.03640 0.03700 0.03818 0.04056 Eigenvalues --- 0.04217 0.04258 0.04442 0.04541 0.04658 Eigenvalues --- 0.04756 0.04840 0.04891 0.04992 0.05049 Eigenvalues --- 0.05113 0.05195 0.05319 0.05367 0.05562 Eigenvalues --- 0.05631 0.05748 0.05963 0.06032 0.06161 Eigenvalues --- 0.06345 0.06518 0.06595 0.06755 0.06956 Eigenvalues --- 0.07007 0.07133 0.07151 0.07351 0.07532 Eigenvalues --- 0.07538 0.07797 0.07913 0.08094 0.08884 Eigenvalues --- 0.08996 0.09277 0.09338 0.09871 0.10090 Eigenvalues --- 0.10141 0.10319 0.10511 0.10814 0.10825 Eigenvalues --- 0.10867 0.11338 0.12002 0.12669 0.13174 Eigenvalues --- 0.13447 0.14133 0.15304 0.15379 0.15654 Eigenvalues --- 0.15836 0.15910 0.15989 0.15995 0.16003 Eigenvalues --- 0.16007 0.16014 0.16024 0.16048 0.16071 Eigenvalues --- 0.16142 0.16265 0.16329 0.16821 0.17261 Eigenvalues --- 0.17432 0.17795 0.18331 0.19043 0.19298 Eigenvalues --- 0.19574 0.19997 0.20497 0.20558 0.20794 Eigenvalues --- 0.21239 0.21911 0.22851 0.22987 0.23231 Eigenvalues --- 0.24149 0.24534 0.24878 0.25257 0.25697 Eigenvalues --- 0.25928 0.26275 0.26649 0.26848 0.27041 Eigenvalues --- 0.27374 0.27739 0.28464 0.28597 0.30254 Eigenvalues --- 0.31151 0.31229 0.31266 0.31425 0.31535 Eigenvalues --- 0.31604 0.31638 0.31764 0.31801 0.31809 Eigenvalues --- 0.31877 0.31985 0.32099 0.32121 0.32720 Eigenvalues --- 0.33453 0.33793 0.33893 0.34011 0.34053 Eigenvalues --- 0.34139 0.34148 0.34175 0.34223 0.34402 Eigenvalues --- 0.34410 0.34592 0.35618 0.36347 0.37855 Eigenvalues --- 0.38789 0.40511 0.40947 0.41800 0.42321 Eigenvalues --- 0.42800 0.43186 0.43700 0.43742 0.43924 Eigenvalues --- 0.44108 0.44553 0.44840 0.45319 0.45536 Eigenvalues --- 0.46180 0.46756 0.50695 0.51043 0.54541 Eigenvalues --- 0.55389 0.56093 0.56922 0.57502 0.57708 Eigenvalues --- 0.57786 0.58137 0.58197 0.59040 0.63113 Eigenvalues --- 0.80616 0.98115 1.00711 6.03736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-3.50716345D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.91D-07 SmlDif= 1.00D-05 RMS Error= 0.2204452175D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.76462 -0.40798 -0.85687 0.45784 0.04239 Iteration 1 RMS(Cart)= 0.00090286 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000018 ITry= 1 IFail=0 DXMaxC= 4.77D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52845 -0.00002 0.00000 -0.00001 -0.00001 2.52844 R2 2.59685 0.00002 -0.00002 0.00002 0.00001 2.59686 R3 2.84917 0.00001 0.00000 0.00000 0.00000 2.84917 R4 2.90813 0.00001 0.00001 0.00000 0.00000 2.90813 R5 2.05635 0.00000 0.00001 0.00000 0.00001 2.05636 R6 2.69163 -0.00002 -0.00011 0.00001 -0.00010 2.69153 R7 2.70063 0.00000 0.00014 -0.00003 0.00011 2.70074 R8 2.90603 0.00001 0.00004 0.00001 0.00005 2.90608 R9 2.07182 0.00000 0.00001 0.00000 0.00000 2.07182 R10 2.67061 0.00000 -0.00003 0.00001 -0.00002 2.67059 R11 2.85669 0.00001 0.00001 0.00001 0.00002 2.85671 R12 2.08461 0.00000 0.00003 -0.00001 0.00002 2.08464 R13 2.68835 0.00000 -0.00009 0.00002 -0.00007 2.68828 R14 2.05429 0.00000 0.00000 0.00000 0.00001 2.05429 R15 2.71303 -0.00004 0.00005 -0.00006 -0.00001 2.71302 R16 1.84164 0.00001 0.00001 0.00001 0.00001 1.84165 R17 1.83279 0.00000 0.00000 0.00000 0.00000 1.83279 R18 2.50301 0.00000 0.00000 0.00000 0.00000 2.50301 R19 2.31139 -0.00001 0.00001 0.00000 0.00001 2.31140 R20 2.73702 0.00000 -0.00003 0.00001 -0.00002 2.73700 R21 2.06515 0.00000 0.00000 0.00000 0.00000 2.06514 R22 2.06141 0.00000 0.00000 0.00000 0.00000 2.06142 R23 2.05811 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.89257 -0.00001 0.00001 -0.00002 -0.00001 2.89256 R25 2.07544 0.00001 -0.00001 0.00001 0.00000 2.07544 R26 2.70715 0.00001 0.00003 -0.00002 0.00001 2.70716 R27 2.88735 0.00001 -0.00002 0.00002 0.00000 2.88735 R28 2.89229 0.00001 -0.00001 0.00000 -0.00001 2.89228 R29 2.07555 0.00000 0.00001 0.00000 0.00001 2.07556 R30 2.72073 -0.00001 -0.00007 -0.00002 -0.00009 2.72064 R31 2.64475 0.00000 0.00004 -0.00001 0.00003 2.64478 R32 2.93077 -0.00002 0.00006 -0.00002 0.00004 2.93081 R33 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R34 2.67681 0.00000 0.00003 0.00000 0.00003 2.67684 R35 2.94126 0.00002 0.00002 0.00001 0.00003 2.94129 R36 2.07495 0.00000 0.00000 -0.00001 0.00000 2.07494 R37 2.68028 0.00004 -0.00004 0.00004 0.00000 2.68028 R38 2.06060 0.00001 0.00001 0.00001 0.00002 2.06062 R39 2.70309 -0.00002 0.00012 -0.00002 0.00010 2.70319 R40 1.85123 0.00000 0.00000 -0.00001 0.00000 1.85122 R41 1.83305 0.00000 0.00000 0.00000 0.00000 1.83305 R42 2.53336 -0.00001 0.00002 -0.00002 0.00001 2.53336 R43 2.29631 0.00002 0.00000 0.00001 0.00000 2.29632 R44 6.99870 0.00000 -0.00029 0.00038 0.00009 6.99880 R45 2.74101 -0.00001 0.00006 -0.00003 0.00003 2.74104 R46 5.93420 0.00000 -0.00115 0.00025 -0.00090 5.93330 R47 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R48 2.06202 0.00000 0.00000 0.00001 0.00000 2.06203 R49 2.06513 0.00001 -0.00002 0.00000 -0.00001 2.06512 R50 7.64291 0.00000 -0.00125 0.00018 -0.00108 7.64184 R51 2.93858 0.00001 -0.00009 0.00000 -0.00008 2.93850 R52 2.07014 0.00000 0.00001 -0.00001 0.00000 2.07013 R53 2.68533 0.00002 0.00000 0.00002 0.00002 2.68535 R54 2.88852 0.00001 0.00005 0.00000 0.00005 2.88857 R55 2.90059 -0.00001 0.00008 -0.00003 0.00004 2.90063 R56 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R57 2.68167 0.00001 0.00004 0.00002 0.00006 2.68173 R58 2.67190 -0.00001 -0.00002 -0.00001 -0.00003 2.67188 R59 2.89744 0.00001 0.00001 0.00000 0.00001 2.89745 R60 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R61 2.67787 0.00001 -0.00003 0.00002 -0.00002 2.67785 R62 2.89708 0.00000 -0.00001 -0.00002 -0.00003 2.89705 R63 2.08017 0.00000 0.00000 0.00000 0.00000 2.08018 R64 2.68678 0.00001 0.00000 0.00001 0.00001 2.68679 R65 2.06580 0.00001 0.00000 0.00000 0.00000 2.06581 R66 1.83435 0.00000 0.00000 0.00000 0.00000 1.83435 R67 1.84146 0.00000 0.00000 0.00000 0.00000 1.84146 R68 1.84228 0.00000 -0.00002 0.00001 -0.00001 1.84227 R69 2.53681 -0.00001 -0.00002 -0.00001 -0.00003 2.53678 R70 2.29282 -0.00001 0.00000 0.00000 0.00000 2.29282 R71 6.59432 0.00000 0.00021 0.00029 0.00049 6.59482 R72 2.72149 0.00000 -0.00002 0.00001 -0.00001 2.72148 R73 4.91243 -0.00001 -0.00024 -0.00013 -0.00036 4.91207 R74 2.06685 0.00000 0.00001 0.00000 0.00000 2.06686 R75 2.06659 0.00000 0.00000 0.00000 0.00000 2.06659 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17696 0.00000 -0.00002 -0.00001 -0.00003 2.17693 A2 2.14600 0.00003 -0.00001 0.00005 0.00004 2.14604 A3 1.95607 -0.00004 0.00002 -0.00004 -0.00002 1.95605 A4 1.93736 0.00000 0.00000 -0.00001 -0.00001 1.93736 A5 1.94107 0.00000 0.00002 -0.00001 0.00001 1.94109 A6 1.97327 0.00000 -0.00004 -0.00001 -0.00005 1.97323 A7 1.84767 0.00000 0.00005 -0.00001 0.00004 1.84772 A8 1.91927 0.00000 -0.00005 0.00001 -0.00004 1.91923 A9 1.83873 0.00000 0.00002 0.00002 0.00004 1.83877 A10 1.96845 0.00000 0.00000 0.00001 0.00001 1.96846 A11 1.85546 0.00000 -0.00002 0.00001 -0.00001 1.85545 A12 1.93228 0.00000 0.00003 0.00000 0.00003 1.93231 A13 1.85981 -0.00001 0.00002 -0.00003 -0.00001 1.85980 A14 1.98083 0.00000 0.00002 0.00001 0.00003 1.98085 A15 1.85738 0.00000 -0.00005 0.00000 -0.00005 1.85733 A16 1.94083 -0.00001 0.00000 0.00001 0.00001 1.94084 A17 1.89115 0.00001 -0.00004 0.00002 -0.00001 1.89114 A18 1.85909 0.00000 0.00001 -0.00001 0.00000 1.85909 A19 1.89826 0.00000 -0.00008 0.00001 -0.00008 1.89819 A20 1.95458 0.00000 0.00008 -0.00002 0.00006 1.95465 A21 1.91886 0.00000 0.00002 -0.00001 0.00001 1.91887 A22 2.13422 0.00000 0.00000 0.00000 0.00000 2.13422 A23 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A24 2.07240 0.00000 0.00001 0.00000 0.00001 2.07241 A25 1.99632 0.00000 -0.00001 -0.00001 -0.00002 1.99630 A26 2.06173 0.00003 -0.00001 0.00003 0.00002 2.06175 A27 1.90809 0.00000 -0.00002 0.00002 0.00000 1.90809 A28 1.90292 0.00000 0.00002 -0.00001 0.00001 1.90293 A29 2.09693 -0.00001 -0.00001 0.00000 -0.00001 2.09693 A30 2.08875 0.00001 -0.00001 0.00001 0.00000 2.08875 A31 2.09712 0.00000 0.00002 -0.00001 0.00001 2.09712 A32 2.11827 -0.00001 0.00000 0.00002 0.00002 2.11830 A33 1.93314 0.00000 0.00001 0.00001 0.00002 1.93316 A34 1.91839 0.00000 0.00000 -0.00002 -0.00002 1.91837 A35 1.83206 0.00000 0.00002 0.00000 0.00002 1.83208 A36 1.92777 0.00000 -0.00002 0.00000 -0.00001 1.92776 A37 1.92081 0.00000 -0.00001 0.00001 -0.00001 1.92081 A38 1.92971 0.00000 -0.00001 0.00000 0.00000 1.92971 A39 1.90844 0.00000 0.00005 0.00000 0.00005 1.90849 A40 1.92744 0.00000 -0.00003 0.00002 -0.00002 1.92742 A41 1.91942 0.00000 -0.00001 0.00004 0.00003 1.91945 A42 1.91700 0.00000 0.00000 -0.00001 0.00000 1.91700 A43 1.87843 0.00000 0.00008 -0.00003 0.00005 1.87849 A44 1.91247 0.00000 -0.00009 -0.00003 -0.00011 1.91236 A45 1.86654 0.00000 -0.00003 0.00000 -0.00003 1.86651 A46 1.94495 0.00000 0.00003 -0.00001 0.00001 1.94496 A47 2.05035 0.00000 0.00011 0.00001 0.00011 2.05046 A48 1.90737 0.00000 0.00002 0.00004 0.00006 1.90743 A49 1.80985 0.00000 -0.00005 0.00004 -0.00002 1.80984 A50 1.87684 -0.00001 -0.00008 -0.00006 -0.00014 1.87670 A51 1.89145 0.00000 0.00000 0.00000 -0.00001 1.89144 A52 1.87699 0.00000 0.00010 -0.00003 0.00006 1.87705 A53 1.96398 0.00000 0.00005 -0.00003 0.00002 1.96401 A54 1.89465 0.00000 -0.00009 0.00002 -0.00007 1.89458 A55 1.89409 0.00000 -0.00002 0.00002 0.00000 1.89409 A56 1.94103 0.00000 -0.00004 0.00003 -0.00001 1.94102 A57 1.96188 0.00000 0.00001 0.00000 0.00001 1.96189 A58 1.84950 0.00001 -0.00003 0.00003 -0.00001 1.84950 A59 1.95208 -0.00001 -0.00004 0.00000 -0.00003 1.95205 A60 1.87299 0.00000 0.00003 -0.00002 0.00001 1.87301 A61 1.87696 0.00000 0.00005 -0.00002 0.00003 1.87699 A62 1.94999 0.00000 -0.00002 0.00000 -0.00001 1.94998 A63 1.80760 0.00000 -0.00004 0.00000 -0.00004 1.80756 A64 1.99526 0.00001 -0.00005 0.00002 -0.00003 1.99522 A65 1.91513 0.00000 0.00001 0.00003 0.00004 1.91517 A66 1.90076 -0.00001 0.00002 -0.00003 0.00000 1.90076 A67 1.92636 0.00001 0.00001 0.00000 0.00001 1.92637 A68 1.91590 -0.00001 0.00004 -0.00002 0.00002 1.91593 A69 2.03628 -0.00001 0.00006 -0.00001 0.00005 2.03633 A70 2.09399 0.00001 -0.00005 -0.00002 -0.00007 2.09392 A71 1.86276 0.00000 -0.00005 -0.00002 -0.00007 1.86269 A72 1.89105 -0.00001 0.00001 -0.00002 -0.00001 1.89104 A73 1.98316 0.00000 -0.00002 -0.00001 -0.00003 1.98313 A74 2.13978 0.00000 0.00004 0.00000 0.00003 2.13981 A75 1.36069 0.00000 0.00008 -0.00004 0.00004 1.36073 A76 2.15993 0.00000 -0.00002 0.00002 0.00000 2.15993 A77 2.38496 -0.00001 0.00021 -0.00001 0.00020 2.38516 A78 2.02149 0.00001 -0.00001 0.00003 0.00003 2.02152 A79 1.83391 -0.00001 -0.00008 0.00001 -0.00007 1.83384 A80 1.92111 0.00001 -0.00004 0.00002 -0.00003 1.92108 A81 1.92640 0.00001 0.00003 0.00002 0.00004 1.92644 A82 1.93787 0.00001 0.00002 -0.00002 0.00000 1.93787 A83 1.93725 0.00000 0.00002 0.00002 0.00005 1.93729 A84 1.45484 -0.00002 -0.00100 -0.00027 -0.00128 1.45356 A85 1.90660 -0.00002 0.00005 -0.00005 0.00001 1.90660 A86 2.66845 0.00001 0.00006 0.00007 0.00012 2.66857 A87 1.48356 0.00002 0.00085 0.00027 0.00112 1.48468 A88 1.88320 0.00000 0.00003 -0.00003 0.00000 1.88320 A89 1.93419 0.00000 -0.00006 -0.00004 -0.00010 1.93409 A90 1.94091 0.00000 0.00015 0.00003 0.00018 1.94109 A91 1.91020 0.00000 -0.00003 -0.00001 -0.00004 1.91016 A92 1.92716 0.00000 -0.00013 0.00002 -0.00011 1.92706 A93 1.86846 0.00000 0.00004 0.00002 0.00006 1.86852 A94 1.93823 0.00000 -0.00003 0.00000 -0.00002 1.93820 A95 1.94575 0.00000 0.00001 0.00001 0.00002 1.94576 A96 1.85124 0.00000 0.00004 -0.00005 -0.00001 1.85122 A97 1.82300 0.00000 0.00000 0.00002 0.00002 1.82302 A98 1.94201 0.00000 0.00001 0.00000 0.00001 1.94201 A99 1.96597 0.00000 -0.00004 0.00003 -0.00001 1.96596 A100 1.92676 0.00000 0.00002 -0.00001 0.00001 1.92677 A101 1.89599 0.00000 0.00001 -0.00002 -0.00001 1.89598 A102 1.96247 0.00000 -0.00004 0.00001 -0.00003 1.96244 A103 1.89083 0.00000 -0.00004 0.00000 -0.00004 1.89079 A104 1.92133 -0.00001 0.00008 -0.00003 0.00006 1.92139 A105 1.86392 0.00000 -0.00003 0.00004 0.00000 1.86393 A106 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A107 1.90200 0.00000 0.00003 0.00000 0.00003 1.90203 A108 1.91855 -0.00001 0.00005 0.00001 0.00006 1.91861 A109 1.88191 0.00000 0.00000 0.00001 0.00001 1.88192 A110 1.92821 0.00000 -0.00006 0.00003 -0.00003 1.92818 A111 1.91125 0.00000 -0.00001 0.00000 -0.00001 1.91124 A112 1.89147 0.00000 -0.00003 0.00005 0.00002 1.89149 A113 1.92268 0.00000 -0.00006 -0.00002 -0.00008 1.92260 A114 1.92987 0.00000 -0.00005 0.00005 0.00000 1.92987 A115 1.84574 0.00000 0.00003 -0.00007 -0.00004 1.84570 A116 1.93447 0.00000 0.00009 -0.00002 0.00006 1.93453 A117 1.93743 0.00000 0.00002 0.00002 0.00004 1.93747 A118 1.99220 0.00000 -0.00009 -0.00001 -0.00010 1.99211 A119 1.90220 0.00000 0.00003 -0.00003 0.00001 1.90220 A120 1.85994 0.00000 -0.00002 0.00004 0.00002 1.85996 A121 1.85750 -0.00001 0.00003 0.00000 0.00003 1.85753 A122 2.07508 -0.00001 -0.00004 0.00001 -0.00003 2.07505 A123 2.13716 0.00001 0.00002 0.00000 0.00002 2.13717 A124 2.12414 -0.00001 -0.00060 -0.00031 -0.00091 2.12323 A125 2.06993 0.00000 0.00003 -0.00001 0.00002 2.06996 A126 1.84691 0.00002 0.00083 0.00044 0.00127 1.84818 A127 2.15176 0.00001 0.00006 0.00002 0.00008 2.15184 A128 1.93938 0.00000 -0.00005 0.00001 -0.00004 1.93934 A129 1.94881 0.00000 0.00005 -0.00001 0.00005 1.94885 A130 1.83310 0.00000 0.00000 -0.00001 -0.00001 1.83310 A131 1.92827 0.00000 0.00000 0.00001 0.00001 1.92828 A132 1.90552 0.00000 0.00002 0.00000 0.00002 1.90554 A133 1.90587 0.00000 -0.00003 0.00000 -0.00002 1.90584 A134 0.61441 0.00000 0.00009 -0.00002 0.00007 0.61449 A135 1.45185 0.00000 -0.00009 -0.00018 -0.00027 1.45158 A136 1.71000 -0.00001 -0.00029 -0.00031 -0.00060 1.70940 A137 1.26717 0.00000 -0.00006 -0.00018 -0.00023 1.26694 A138 1.48660 -0.00001 -0.00033 -0.00034 -0.00067 1.48593 A139 1.39128 -0.00001 -0.00007 -0.00021 -0.00027 1.39101 A140 1.55011 -0.00001 -0.00042 -0.00039 -0.00081 1.54930 D1 0.03016 0.00000 -0.00018 0.00005 -0.00013 0.03003 D2 -3.13120 0.00000 -0.00003 0.00004 0.00002 -3.13118 D3 3.06599 0.00000 -0.00022 0.00002 -0.00020 3.06578 D4 -0.09538 0.00000 -0.00007 0.00001 -0.00006 -0.09543 D5 0.41299 0.00000 0.00025 0.00003 0.00029 0.41328 D6 -2.63286 0.00000 0.00030 0.00005 0.00035 -2.63251 D7 2.18133 0.00000 0.00026 -0.00001 0.00025 2.18158 D8 -0.99022 -0.00001 0.00035 -0.00006 0.00029 -0.98993 D9 -1.05402 0.00000 0.00022 -0.00003 0.00019 -1.05384 D10 2.05761 0.00000 0.00031 -0.00008 0.00023 2.05784 D11 3.00008 0.00000 0.00002 -0.00004 -0.00002 3.00006 D12 0.96811 0.00000 0.00001 -0.00002 -0.00001 0.96811 D13 -1.04221 0.00000 0.00006 -0.00002 0.00004 -1.04217 D14 0.94777 0.00000 -0.00006 -0.00002 -0.00008 0.94768 D15 -1.08420 0.00000 -0.00007 0.00000 -0.00007 -1.08427 D16 -3.09453 0.00000 -0.00001 0.00000 -0.00002 -3.09454 D17 -1.11675 0.00000 -0.00007 -0.00004 -0.00011 -1.11686 D18 3.13447 0.00000 -0.00008 -0.00001 -0.00009 3.13437 D19 1.12414 0.00000 -0.00003 -0.00002 -0.00004 1.12410 D20 -0.88185 0.00000 -0.00014 -0.00004 -0.00018 -0.88203 D21 -2.98784 0.00001 -0.00019 -0.00002 -0.00021 -2.98805 D22 1.26211 0.00000 -0.00016 -0.00004 -0.00021 1.26190 D23 -1.52559 -0.00001 -0.00006 -0.00012 -0.00018 -1.52578 D24 0.65063 -0.00001 -0.00012 -0.00013 -0.00025 0.65038 D25 2.63440 -0.00001 -0.00008 -0.00012 -0.00020 2.63420 D26 -0.51393 0.00000 0.00015 0.00008 0.00023 -0.51370 D27 1.57147 0.00000 0.00002 0.00012 0.00014 1.57161 D28 -2.64798 0.00000 0.00004 0.00011 0.00014 -2.64783 D29 1.51545 0.00000 0.00013 0.00008 0.00021 1.51566 D30 -2.68234 0.00000 0.00000 0.00011 0.00012 -2.68222 D31 -0.61860 0.00000 0.00002 0.00011 0.00012 -0.61848 D32 -2.72928 0.00000 0.00009 0.00007 0.00016 -2.72912 D33 -0.64388 0.00000 -0.00004 0.00010 0.00007 -0.64381 D34 1.41986 0.00000 -0.00002 0.00010 0.00007 1.41993 D35 -1.50181 0.00000 0.00027 0.00012 0.00039 -1.50142 D36 0.73237 0.00001 0.00031 0.00014 0.00045 0.73281 D37 2.77225 0.00000 0.00031 0.00011 0.00042 2.77267 D38 0.04407 0.00000 -0.00002 -0.00010 -0.00013 0.04394 D39 -3.07780 0.00000 -0.00017 -0.00010 -0.00027 -3.07807 D40 -2.03709 0.00000 0.00007 -0.00014 -0.00007 -2.03716 D41 1.12423 0.00000 -0.00008 -0.00014 -0.00022 1.12401 D42 2.12183 0.00000 0.00005 -0.00013 -0.00008 2.12175 D43 -1.00004 0.00000 -0.00011 -0.00012 -0.00022 -1.00027 D44 -2.86151 -0.00001 -0.00073 -0.00010 -0.00083 -2.86234 D45 1.29634 0.00000 -0.00079 -0.00009 -0.00088 1.29545 D46 -0.81607 0.00000 -0.00076 -0.00008 -0.00084 -0.81692 D47 2.74596 0.00001 -0.00007 0.00005 -0.00003 2.74593 D48 -1.47165 0.00000 -0.00010 0.00003 -0.00007 -1.47172 D49 0.68927 0.00000 -0.00007 0.00003 -0.00003 0.68924 D50 -0.11394 0.00001 -0.00002 -0.00002 -0.00004 -0.11398 D51 3.05775 0.00001 -0.00011 0.00004 -0.00008 3.05767 D52 -0.75717 0.00000 0.00021 0.00026 0.00047 -0.75669 D53 1.37792 0.00000 0.00020 0.00026 0.00046 1.37838 D54 -2.82971 0.00000 0.00020 0.00025 0.00046 -2.82926 D55 3.13887 0.00000 -0.00001 0.00000 0.00000 3.13886 D56 1.00893 0.00000 0.00006 -0.00001 0.00005 1.00898 D57 -1.09547 0.00000 -0.00001 0.00003 0.00002 -1.09544 D58 1.02755 0.00000 -0.00002 0.00000 -0.00002 1.02752 D59 -1.10240 -0.00001 0.00005 -0.00001 0.00003 -1.10236 D60 3.07640 0.00000 -0.00002 0.00003 0.00000 3.07640 D61 -1.08527 0.00000 0.00012 -0.00001 0.00011 -1.08517 D62 3.06797 -0.00001 0.00018 -0.00002 0.00017 3.06813 D63 0.96358 0.00000 0.00011 0.00002 0.00014 0.96371 D64 0.67966 0.00001 -0.00005 -0.00001 -0.00006 0.67959 D65 -1.42656 0.00000 -0.00009 -0.00002 -0.00011 -1.42667 D66 2.79661 0.00001 -0.00015 0.00004 -0.00011 2.79649 D67 2.38622 0.00000 -0.00030 -0.00003 -0.00033 2.38588 D68 -0.78145 0.00000 -0.00024 0.00010 -0.00014 -0.78159 D69 1.63164 -0.00001 0.00009 0.00006 0.00015 1.63179 D70 -1.81946 0.00000 -0.00020 -0.00002 -0.00023 -1.81968 D71 1.29607 0.00000 -0.00014 0.00011 -0.00003 1.29604 D72 -2.57403 0.00000 0.00019 0.00006 0.00026 -2.57378 D73 0.26444 0.00000 -0.00020 -0.00006 -0.00026 0.26418 D74 -2.90322 0.00000 -0.00014 0.00007 -0.00007 -2.90329 D75 -0.49014 -0.00001 0.00020 0.00002 0.00022 -0.48992 D76 0.99501 0.00000 0.00008 0.00001 0.00009 0.99511 D77 -1.05002 0.00000 0.00013 0.00001 0.00014 -1.04988 D78 3.08960 0.00000 0.00008 0.00002 0.00010 3.08970 D79 -1.08849 0.00000 0.00006 -0.00002 0.00003 -1.08846 D80 -3.13352 0.00000 0.00011 -0.00003 0.00008 -3.13344 D81 1.00610 0.00000 0.00006 -0.00002 0.00004 1.00613 D82 3.01857 0.00000 0.00006 0.00006 0.00012 3.01869 D83 0.97353 0.00000 0.00011 0.00006 0.00017 0.97370 D84 -1.17003 0.00000 0.00006 0.00007 0.00013 -1.16990 D85 0.41997 0.00000 0.00002 0.00004 0.00005 0.42002 D86 -1.63911 0.00000 0.00002 0.00002 0.00005 -1.63906 D87 2.69035 0.00000 0.00011 -0.00001 0.00010 2.69045 D88 1.19848 0.00000 -0.00023 -0.00011 -0.00034 1.19814 D89 -3.03042 0.00000 -0.00025 -0.00008 -0.00033 -3.03075 D90 -1.01126 0.00000 -0.00028 -0.00004 -0.00032 -1.01158 D91 0.61737 0.00000 -0.00007 0.00000 -0.00008 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2.55751 0.00000 0.00004 0.00000 0.00004 2.55755 D111 -1.61486 0.00000 0.00009 -0.00002 0.00006 -1.61480 D112 -1.30866 0.00000 -0.00009 -0.00006 -0.00016 -1.30881 D113 2.81244 0.00000 -0.00011 -0.00006 -0.00017 2.81227 D114 0.76144 0.00000 -0.00017 -0.00003 -0.00020 0.76124 D115 2.26065 0.00000 0.00006 -0.00001 0.00006 2.26070 D116 -2.01091 0.00000 0.00005 -0.00008 -0.00002 -2.01093 D117 0.13711 0.00000 0.00001 -0.00004 -0.00003 0.13708 D118 3.01982 0.00000 0.00004 0.00004 0.00007 3.01990 D119 -0.09535 -0.00001 -0.00002 -0.00010 -0.00012 -0.09548 D120 2.69947 0.00000 0.00014 0.00003 0.00018 2.69964 D121 1.27169 0.00001 0.00012 0.00014 0.00026 1.27196 D122 1.36571 0.00001 0.00042 0.00028 0.00070 1.36641 D123 -1.39835 -0.00001 0.00039 -0.00003 0.00036 -1.39799 D124 -2.82613 0.00000 0.00037 0.00008 0.00045 -2.82568 D125 -2.73211 0.00001 0.00067 0.00022 0.00089 -2.73122 D126 -3.01264 -0.00001 -0.00112 -0.00034 -0.00146 -3.01410 D127 -0.92501 0.00000 -0.00117 -0.00035 -0.00152 -0.92653 D128 1.18091 -0.00001 -0.00111 -0.00038 -0.00150 1.17941 D129 -2.58668 0.00000 -0.00096 -0.00029 -0.00125 -2.58793 D130 -0.96786 0.00000 -0.00105 -0.00030 -0.00135 -0.96920 D131 -0.74242 0.00000 -0.00089 -0.00026 -0.00115 -0.74357 D132 -0.41500 -0.00001 -0.00313 -0.00090 -0.00403 -0.41903 D133 1.20382 0.00000 -0.00322 -0.00090 -0.00412 1.19970 D134 1.42926 0.00000 -0.00307 -0.00087 -0.00393 1.42533 D135 1.74424 0.00000 -0.00098 -0.00031 -0.00129 1.74294 D136 -2.92013 0.00000 -0.00107 -0.00032 -0.00139 -2.92152 D137 -2.69469 0.00000 -0.00092 -0.00028 -0.00120 -2.69589 D138 3.08899 -0.00001 -0.00031 -0.00025 -0.00056 3.08843 D139 1.02771 0.00000 -0.00024 -0.00021 -0.00045 1.02726 D140 -1.07350 0.00000 -0.00033 -0.00017 -0.00051 -1.07401 D141 0.99791 -0.00001 -0.00025 -0.00020 -0.00045 0.99746 D142 -1.06336 0.00000 -0.00018 -0.00016 -0.00034 -1.06371 D143 3.11861 0.00000 -0.00028 -0.00012 -0.00040 3.11821 D144 -1.07824 0.00000 -0.00036 -0.00022 -0.00057 -1.07881 D145 -3.13951 0.00000 -0.00029 -0.00018 -0.00047 -3.13998 D146 1.04246 0.00000 -0.00038 -0.00014 -0.00052 1.04194 D147 1.07538 0.00000 0.00020 0.00003 0.00023 1.07561 D148 -0.99947 0.00000 0.00023 0.00009 0.00032 -0.99915 D149 -3.08845 0.00000 0.00038 0.00006 0.00044 -3.08802 D150 -1.55010 -0.00001 -0.00010 -0.00009 -0.00019 -1.55030 D151 1.54229 -0.00001 0.00006 -0.00006 0.00000 1.54229 D152 0.80580 0.00001 0.00051 0.00029 0.00080 0.80660 D153 0.53991 0.00000 -0.00005 -0.00009 -0.00014 0.53977 D154 -2.65088 -0.00001 0.00011 -0.00006 0.00005 -2.65083 D155 2.89582 0.00001 0.00056 0.00029 0.00085 2.89667 D156 2.61797 0.00000 -0.00014 -0.00008 -0.00022 2.61775 D157 -0.57282 0.00000 0.00002 -0.00005 -0.00003 -0.57285 D158 -1.30931 0.00001 0.00047 0.00031 0.00077 -1.30854 D159 2.93060 0.00000 -0.00010 0.00000 -0.00009 2.93051 D160 0.85966 0.00000 -0.00007 0.00001 -0.00005 0.85960 D161 -1.19949 0.00000 -0.00001 -0.00003 -0.00003 -1.19952 D162 0.90550 0.00000 -0.00009 -0.00002 -0.00011 0.90539 D163 -1.16545 0.00000 -0.00006 -0.00001 -0.00007 -1.16552 D164 3.05859 0.00000 0.00000 -0.00005 -0.00005 3.05854 D165 -1.24036 0.00000 -0.00008 -0.00003 -0.00010 -1.24047 D166 2.97187 0.00000 -0.00005 -0.00002 -0.00006 2.97181 D167 0.91273 0.00000 0.00001 -0.00006 -0.00004 0.91269 D168 -0.97681 0.00000 -0.00008 0.00006 -0.00001 -0.97682 D169 -3.07128 0.00000 -0.00005 0.00005 -0.00001 -3.07129 D170 1.10201 0.00000 -0.00005 0.00002 -0.00002 1.10198 D171 -2.85300 0.00000 0.00009 0.00002 0.00011 -2.85290 D172 -0.74323 0.00000 0.00008 -0.00001 0.00008 -0.74315 D173 1.29714 0.00000 0.00007 0.00003 0.00010 1.29725 D174 -0.96728 0.00000 0.00018 -0.00011 0.00007 -0.96722 D175 1.09328 0.00000 0.00019 -0.00013 0.00006 1.09334 D176 -3.09524 -0.00001 0.00023 -0.00012 0.00010 -3.09514 D177 1.10681 0.00000 0.00018 -0.00013 0.00004 1.10686 D178 -3.11581 0.00000 0.00019 -0.00015 0.00004 -3.11577 D179 -1.02115 0.00000 0.00023 -0.00015 0.00008 -1.02107 D180 3.13911 0.00000 0.00016 -0.00010 0.00006 3.13917 D181 -1.08352 0.00000 0.00018 -0.00012 0.00005 -1.08346 D182 1.01115 -0.00001 0.00021 -0.00012 0.00009 1.01125 D183 -0.72999 0.00000 -0.00038 0.00006 -0.00032 -0.73031 D184 1.42613 0.00000 -0.00032 0.00004 -0.00029 1.42585 D185 -2.80798 0.00000 -0.00034 0.00005 -0.00030 -2.80828 D186 -1.02096 0.00000 0.00003 0.00018 0.00021 -1.02075 D187 1.01935 0.00000 -0.00002 0.00018 0.00017 1.01952 D188 3.11863 0.00000 0.00012 0.00012 0.00024 3.11887 D189 -3.09387 0.00000 -0.00001 0.00020 0.00020 -3.09367 D190 -1.05356 0.00000 -0.00005 0.00021 0.00016 -1.05340 D191 1.04572 0.00000 0.00008 0.00015 0.00023 1.04595 D192 1.10125 0.00000 0.00005 0.00018 0.00022 1.10148 D193 3.14157 0.00000 0.00000 0.00018 0.00018 -3.14144 D194 -1.04234 -0.00001 0.00013 0.00012 0.00025 -1.04209 D195 -0.74892 0.00000 -0.00014 -0.00004 -0.00018 -0.74911 D196 -2.87279 0.00000 -0.00013 -0.00001 -0.00013 -2.87293 D197 1.34012 0.00000 -0.00008 -0.00004 -0.00012 1.34000 D198 -0.14846 0.00000 0.00027 0.00018 0.00045 -0.14800 D199 3.04042 0.00000 0.00012 0.00015 0.00027 3.04069 D200 -2.61434 0.00000 0.00027 0.00013 0.00040 -2.61394 D201 -1.69868 0.00000 -0.00054 -0.00033 -0.00087 -1.69954 D202 -2.01367 0.00000 -0.00055 -0.00030 -0.00085 -2.01452 D203 -2.31730 0.00000 -0.00065 -0.00032 -0.00097 -2.31827 D204 0.74366 0.00000 -0.00025 -0.00010 -0.00035 0.74331 D205 0.42867 0.00000 -0.00026 -0.00008 -0.00033 0.42833 D206 0.12504 0.00000 -0.00036 -0.00010 -0.00045 0.12459 D207 -1.07506 0.00000 -0.00077 -0.00007 -0.00084 -1.07589 D208 1.08647 0.00000 -0.00076 -0.00006 -0.00082 1.08565 D209 -3.13326 0.00000 -0.00077 -0.00007 -0.00084 -3.13410 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004771 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-9.874807D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:42:35 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731180 -0.041656 1.679219 2 6 0 -3.337924 -1.461693 -0.154283 3 6 0 -4.488407 -0.777394 -0.913484 4 6 0 -4.673249 0.695756 -0.512748 5 6 0 -4.247661 0.930493 0.918693 6 1 0 -5.406018 -1.299252 -0.617404 7 1 0 -4.047373 1.317159 -1.175363 8 1 0 -4.383266 1.919605 1.348833 9 1 0 -3.322519 -2.531733 -0.351534 10 8 0 -3.498481 -1.327717 1.254580 11 8 0 -2.059255 -0.893434 -0.445159 12 8 0 -4.351647 -0.969319 -2.306913 13 1 0 -3.771401 -0.276878 -2.672435 14 8 0 -6.047617 1.001035 -0.716806 15 1 0 -6.160164 1.964340 -0.722287 16 6 0 -3.214126 0.196335 3.075365 17 8 0 -3.682595 -0.516478 4.088694 18 8 0 -2.337689 1.028666 3.262870 19 6 0 -4.789541 -1.434525 3.916657 20 1 0 -5.574997 -0.983966 3.304834 21 1 0 -4.436547 -2.361136 3.461961 22 1 0 -5.160597 -1.619695 4.923725 23 6 0 -0.380026 -0.260369 -1.933260 24 6 0 0.948705 -1.057830 -0.042438 25 6 0 0.960591 -2.351187 -0.860736 26 6 0 -0.497250 -2.681401 -1.274264 27 6 0 -1.333021 -1.403012 -1.573900 28 1 0 0.232024 -0.554836 -2.796334 29 1 0 1.328283 -3.152688 -0.207444 30 1 0 -0.424129 -3.250859 -2.210215 31 1 0 -2.021056 -1.596686 -2.397393 32 1 0 0.274675 -1.223775 0.808735 33 8 0 0.466794 0.053100 -0.821107 34 8 0 2.149492 -0.662344 0.557950 35 8 0 1.747777 -2.244214 -2.033522 36 1 0 2.664406 -2.479349 -1.780207 37 8 0 -1.178913 -3.411573 -0.267344 38 1 0 -0.853804 -4.325393 -0.279783 39 6 0 -1.178739 0.979088 -2.333698 40 8 0 -0.702216 2.117557 -1.810235 41 8 0 -2.136426 0.927978 -3.079910 42 6 0 -1.325257 3.339420 -2.282262 43 1 0 -0.728168 4.144670 -1.856266 44 1 0 -1.306114 3.372418 -3.372773 45 1 0 -2.361029 3.395822 -1.938401 46 6 0 3.750232 1.137602 0.304172 47 6 0 5.187010 0.103655 1.900796 48 6 0 4.861506 -1.290089 1.346189 49 6 0 4.422662 -1.192768 -0.119707 50 6 0 3.242997 -0.222744 -0.252752 51 1 0 4.621144 1.439978 -0.287548 52 1 0 4.036197 -1.712023 1.924751 53 1 0 5.256421 -0.793346 -0.717225 54 1 0 2.932329 -0.124276 -1.296219 55 1 0 5.293102 0.078488 2.989188 56 8 0 4.125038 1.016114 1.669486 57 8 0 6.391951 0.501401 1.277082 58 1 0 6.775890 1.241206 1.774605 59 8 0 5.949852 -2.189137 1.469744 60 1 0 6.751504 -1.689587 1.230216 61 8 0 4.064958 -2.480416 -0.604988 62 1 0 4.742757 -3.097946 -0.273849 63 6 0 2.659594 2.206158 0.231964 64 8 0 2.549413 2.946178 -0.882611 65 8 0 1.856545 2.378169 1.125073 66 6 0 3.513296 2.912830 -1.952116 67 1 0 4.497972 3.239143 -1.605432 68 1 0 3.577298 1.920412 -2.407041 69 1 0 3.140543 3.622249 -2.690707 70 19 0 -0.606794 1.562679 1.278639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386824 0.0581799 0.0566729 Leave Link 202 at Thu Oct 23 00:42:35 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.2335006593 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= 70 NActive= 70 NUniq= 70 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 00:42:36 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:42:37 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:42:37 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000030 0.000097 -0.000136 Rot= 1.000000 0.000009 -0.000003 -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 00:42:38 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143428392 DIIS: error= 3.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143428392 IErMin= 1 ErrMin= 3.86D-05 ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=2.00D-04 OVMax= 2.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 1.00D+00 E= -2772.00143740147 Delta-E= -0.000003117548 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143740147 IErMin= 2 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-01 0.107D+01 Coeff: -0.652D-01 0.107D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=2.56D-05 DE=-3.12D-06 OVMax= 4.14D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.95D-07 CP: 1.00D+00 1.08D+00 E= -2772.00143741493 Delta-E= -0.000000013457 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143741493 IErMin= 3 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.617D+00 0.428D+00 Coeff: -0.454D-01 0.617D+00 0.428D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=2.16D-05 DE=-1.35D-08 OVMax= 2.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.09D+00 5.35D-01 E= -2772.00143743752 Delta-E= -0.000000022594 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143743752 IErMin= 4 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.191D+00 0.235D+00 0.589D+00 Coeff: -0.154D-01 0.191D+00 0.235D+00 0.589D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=8.20D-06 DE=-2.26D-08 OVMax= 1.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.45D-08 CP: 1.00D+00 1.09D+00 5.68D-01 7.39D-01 E= -2772.00143743877 Delta-E= -0.000000001246 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143743877 IErMin= 5 ErrMin= 6.39D-07 ErrMax= 6.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.565D-01 0.107D+00 0.392D+00 0.449D+00 Coeff: -0.505D-02 0.565D-01 0.107D+00 0.392D+00 0.449D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=2.86D-06 DE=-1.25D-09 OVMax= 6.02D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.09D+00 5.81D-01 8.03D-01 5.91D-01 E= -2772.00143743935 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143743935 IErMin= 6 ErrMin= 9.75D-08 ErrMax= 9.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 5.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-03 0.285D-02 0.236D-01 0.118D+00 0.224D+00 0.632D+00 Coeff: -0.509D-03 0.285D-02 0.236D-01 0.118D+00 0.224D+00 0.632D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=5.78D-07 DE=-5.89D-10 OVMax= 1.30D-06 SCF Done: E(RB3LYP) = -2772.00143744 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0072 KE= 2.752220861146D+03 PE=-1.846669894093D+04 EE= 6.949243141680D+03 Leave Link 502 at Thu Oct 23 00:44:20 2014, MaxMem= 1048576000 cpu: 808.6 (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 00:44:20 2014, MaxMem= 1048576000 cpu: 3.6 (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 00:44:20 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 00:45:15 2014, MaxMem= 1048576000 cpu: 435.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69519082D+00 1.21372692D+00-9.53958946D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026677 0.000067776 -0.000014915 2 6 0.000033341 0.000006512 0.000003499 3 6 -0.000000079 -0.000008463 0.000009069 4 6 0.000014355 0.000008607 -0.000016093 5 6 -0.000000049 -0.000026963 -0.000000445 6 1 -0.000003524 0.000004199 -0.000003956 7 1 -0.000005817 -0.000000213 -0.000004472 8 1 0.000001502 0.000006159 -0.000005334 9 1 -0.000006315 -0.000003274 -0.000002603 10 8 0.000017459 -0.000032970 0.000002684 11 8 -0.000011476 -0.000016109 -0.000051602 12 8 -0.000001205 -0.000006628 -0.000005755 13 1 0.000005241 -0.000002922 -0.000004044 14 8 -0.000010959 -0.000002938 -0.000014934 15 1 0.000000819 -0.000002606 -0.000002055 16 6 0.000000539 0.000005257 0.000006735 17 8 -0.000000697 0.000019501 0.000003934 18 8 -0.000005316 -0.000013760 0.000003050 19 6 -0.000012242 -0.000002641 -0.000010428 20 1 -0.000000468 0.000005308 -0.000002579 21 1 -0.000000590 0.000004395 -0.000001413 22 1 -0.000000214 0.000006872 -0.000001158 23 6 -0.000005154 -0.000025128 0.000013846 24 6 0.000005127 0.000009184 0.000005876 25 6 -0.000019408 -0.000025911 -0.000014785 26 6 0.000066588 0.000007406 -0.000035490 27 6 -0.000029594 0.000037833 0.000060167 28 1 0.000005712 -0.000002761 -0.000004412 29 1 0.000004741 0.000006207 0.000013376 30 1 -0.000010856 -0.000002232 0.000005379 31 1 0.000005232 -0.000008692 -0.000005545 32 1 -0.000001609 0.000000768 0.000004539 33 8 0.000002356 0.000008471 -0.000004020 34 8 0.000024836 0.000005141 -0.000026987 35 8 0.000010171 0.000003101 0.000019296 36 1 -0.000000334 -0.000004786 -0.000000388 37 8 -0.000024567 -0.000014689 0.000038474 38 1 0.000003215 0.000000742 0.000001032 39 6 0.000021193 0.000015665 0.000021388 40 8 -0.000010601 0.000004550 -0.000028500 41 8 -0.000012184 -0.000003553 -0.000014097 42 6 0.000031303 -0.000031956 0.000014986 43 1 0.000001134 -0.000008653 -0.000001325 44 1 -0.000005245 0.000006207 -0.000009544 45 1 -0.000011801 0.000002518 -0.000027474 46 6 0.000010622 0.000031852 -0.000014403 47 6 0.000006440 -0.000007955 -0.000003271 48 6 -0.000003167 0.000022743 0.000025892 49 6 -0.000005225 0.000010424 -0.000010262 50 6 -0.000042386 -0.000035867 0.000030099 51 1 -0.000000397 -0.000008105 0.000002674 52 1 -0.000001875 0.000002049 0.000006919 53 1 0.000001926 -0.000001228 0.000004084 54 1 0.000002929 0.000006248 -0.000002081 55 1 -0.000004043 0.000009360 0.000006804 56 8 -0.000000871 0.000002233 0.000019630 57 8 -0.000002349 0.000005498 0.000006456 58 1 -0.000003932 0.000000284 0.000001827 59 8 0.000004162 -0.000007649 -0.000002927 60 1 -0.000003569 0.000001964 0.000012362 61 8 -0.000002567 -0.000006810 0.000001356 62 1 0.000004131 -0.000002285 0.000016494 63 6 -0.000006834 0.000005803 0.000000115 64 8 0.000000288 -0.000007534 0.000003578 65 8 -0.000009273 -0.000001230 -0.000016383 66 6 0.000012599 0.000000950 -0.000005111 67 1 -0.000000496 -0.000004721 -0.000001385 68 1 -0.000001748 -0.000005803 0.000000954 69 1 0.000001198 -0.000001935 -0.000000828 70 19 0.000006555 -0.000002819 0.000004425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067776 RMS 0.000015143 Leave Link 716 at Thu Oct 23 00:45:15 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. Internal Forces: Max 0.000040298 RMS 0.000007082 Search for a local minimum. Step number 44 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70817D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.65D-07 DEPred=-9.87D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 9.64D-03 DXMaxT set to 6.56D-01 ITU= 0 0 0 0 0 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 0 0 0 0 -1 1 1 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00026 0.00155 0.00213 0.00270 0.00352 Eigenvalues --- 0.00449 0.00580 0.00612 0.00679 0.00692 Eigenvalues --- 0.00851 0.00949 0.01243 0.01371 0.01390 Eigenvalues --- 0.01472 0.01516 0.01566 0.01589 0.01593 Eigenvalues --- 0.01644 0.01697 0.01738 0.01761 0.01948 Eigenvalues --- 0.02050 0.02166 0.02181 0.02330 0.02404 Eigenvalues --- 0.02586 0.02752 0.02969 0.03021 0.03200 Eigenvalues --- 0.03487 0.03648 0.03672 0.03811 0.04057 Eigenvalues --- 0.04167 0.04231 0.04439 0.04542 0.04660 Eigenvalues --- 0.04730 0.04851 0.04889 0.04999 0.05053 Eigenvalues --- 0.05137 0.05198 0.05326 0.05374 0.05564 Eigenvalues --- 0.05622 0.05741 0.05963 0.06023 0.06179 Eigenvalues --- 0.06347 0.06528 0.06594 0.06769 0.06951 Eigenvalues --- 0.07008 0.07126 0.07150 0.07358 0.07538 Eigenvalues --- 0.07576 0.07736 0.07903 0.08055 0.08891 Eigenvalues --- 0.08988 0.09305 0.09339 0.09869 0.10090 Eigenvalues --- 0.10173 0.10321 0.10525 0.10813 0.10832 Eigenvalues --- 0.10882 0.11377 0.11910 0.12375 0.13131 Eigenvalues --- 0.13466 0.14042 0.15279 0.15401 0.15670 Eigenvalues --- 0.15834 0.15912 0.15976 0.15995 0.16002 Eigenvalues --- 0.16006 0.16013 0.16025 0.16044 0.16073 Eigenvalues --- 0.16145 0.16241 0.16310 0.16636 0.17289 Eigenvalues --- 0.17480 0.17791 0.18346 0.19056 0.19261 Eigenvalues --- 0.19566 0.19954 0.20346 0.20556 0.20599 Eigenvalues --- 0.21226 0.21899 0.22844 0.22925 0.23261 Eigenvalues --- 0.24055 0.24543 0.24848 0.25228 0.25495 Eigenvalues --- 0.25919 0.26140 0.26664 0.26860 0.27143 Eigenvalues --- 0.27343 0.27409 0.28486 0.28574 0.30250 Eigenvalues --- 0.31122 0.31168 0.31262 0.31410 0.31520 Eigenvalues --- 0.31593 0.31630 0.31737 0.31799 0.31806 Eigenvalues --- 0.31854 0.31985 0.32086 0.32108 0.32705 Eigenvalues --- 0.32910 0.33755 0.33877 0.34011 0.34055 Eigenvalues --- 0.34131 0.34146 0.34156 0.34208 0.34402 Eigenvalues --- 0.34410 0.34688 0.35285 0.36299 0.38462 Eigenvalues --- 0.38857 0.40252 0.40886 0.41852 0.42187 Eigenvalues --- 0.42707 0.43171 0.43716 0.43840 0.43897 Eigenvalues --- 0.43994 0.44287 0.44835 0.45305 0.45527 Eigenvalues --- 0.46263 0.46963 0.50541 0.51715 0.54497 Eigenvalues --- 0.55287 0.55872 0.56855 0.57553 0.57678 Eigenvalues --- 0.57857 0.58134 0.58209 0.58730 0.64590 Eigenvalues --- 0.80572 0.98313 1.00024 6.11248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.30022180D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.22D-07 SmlDif= 1.00D-05 RMS Error= 0.1930525218D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.68517 -0.31020 -0.96935 0.55502 0.03935 Iteration 1 RMS(Cart)= 0.00077754 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 3.77D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52844 -0.00002 -0.00003 0.00000 -0.00003 2.52841 R2 2.59686 0.00003 0.00004 0.00001 0.00005 2.59691 R3 2.84917 0.00001 0.00003 -0.00001 0.00002 2.84919 R4 2.90813 0.00000 0.00000 0.00000 0.00000 2.90813 R5 2.05636 0.00000 0.00001 0.00000 0.00001 2.05637 R6 2.69153 0.00000 -0.00010 0.00003 -0.00007 2.69146 R7 2.70074 -0.00002 0.00009 -0.00006 0.00003 2.70076 R8 2.90608 0.00001 0.00005 0.00000 0.00005 2.90613 R9 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R10 2.67059 0.00000 0.00000 -0.00001 -0.00001 2.67058 R11 2.85671 0.00001 0.00003 0.00000 0.00003 2.85674 R12 2.08464 0.00000 0.00002 -0.00001 0.00001 2.08465 R13 2.68828 0.00001 -0.00006 0.00003 -0.00003 2.68825 R14 2.05429 0.00000 0.00001 0.00000 0.00001 2.05430 R15 2.71302 -0.00004 -0.00006 -0.00005 -0.00011 2.71291 R16 1.84165 0.00000 0.00001 0.00000 0.00001 1.84166 R17 1.83279 0.00000 0.00000 0.00000 0.00000 1.83280 R18 2.50301 0.00000 0.00000 -0.00001 -0.00001 2.50301 R19 2.31140 -0.00001 0.00000 0.00000 0.00000 2.31140 R20 2.73700 0.00001 -0.00001 0.00001 0.00000 2.73700 R21 2.06514 0.00000 0.00000 0.00000 -0.00001 2.06514 R22 2.06142 0.00000 0.00000 0.00000 0.00001 2.06142 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.89256 0.00000 -0.00002 -0.00002 -0.00004 2.89252 R25 2.07544 0.00001 0.00000 0.00001 0.00001 2.07545 R26 2.70716 0.00000 0.00003 -0.00002 0.00002 2.70718 R27 2.88735 0.00001 0.00000 0.00002 0.00002 2.88737 R28 2.89228 0.00000 0.00001 0.00002 0.00002 2.89231 R29 2.07556 0.00000 0.00000 0.00001 0.00001 2.07557 R30 2.72064 0.00000 -0.00006 0.00000 -0.00006 2.72057 R31 2.64478 -0.00001 0.00003 -0.00002 0.00001 2.64480 R32 2.93081 -0.00002 -0.00001 -0.00001 -0.00002 2.93079 R33 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R34 2.67684 0.00000 0.00001 0.00000 0.00001 2.67685 R35 2.94129 0.00002 0.00008 0.00002 0.00010 2.94139 R36 2.07494 0.00000 -0.00001 0.00000 -0.00001 2.07493 R37 2.68028 0.00004 0.00005 0.00002 0.00007 2.68035 R38 2.06062 0.00000 0.00002 0.00001 0.00002 2.06064 R39 2.70319 -0.00004 0.00002 -0.00004 -0.00002 2.70318 R40 1.85122 0.00000 0.00000 0.00000 0.00000 1.85122 R41 1.83305 0.00000 0.00000 0.00000 0.00000 1.83305 R42 2.53336 -0.00002 0.00000 -0.00002 -0.00002 2.53334 R43 2.29632 0.00002 0.00001 0.00001 0.00001 2.29633 R44 6.99880 0.00000 -0.00051 0.00041 -0.00011 6.99869 R45 2.74104 -0.00002 0.00001 -0.00005 -0.00004 2.74100 R46 5.93330 0.00001 -0.00144 0.00102 -0.00042 5.93288 R47 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R48 2.06203 0.00000 0.00000 0.00001 0.00002 2.06204 R49 2.06512 0.00001 0.00000 0.00000 0.00000 2.06512 R50 7.64184 0.00000 -0.00149 0.00083 -0.00066 7.64118 R51 2.93850 0.00001 -0.00001 0.00003 0.00002 2.93852 R52 2.07013 0.00000 -0.00001 0.00000 -0.00001 2.07012 R53 2.68535 0.00002 0.00003 0.00001 0.00004 2.68540 R54 2.88857 0.00000 0.00003 0.00000 0.00003 2.88860 R55 2.90063 0.00000 0.00001 0.00001 0.00002 2.90065 R56 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R57 2.68173 0.00000 0.00005 0.00000 0.00004 2.68177 R58 2.67188 0.00000 -0.00003 0.00001 -0.00002 2.67186 R59 2.89745 0.00001 0.00003 0.00002 0.00005 2.89750 R60 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R61 2.67785 0.00001 0.00000 0.00001 0.00000 2.67785 R62 2.89705 0.00000 -0.00002 0.00001 -0.00001 2.89704 R63 2.08018 0.00000 0.00000 0.00000 0.00000 2.08018 R64 2.68679 0.00001 0.00002 0.00000 0.00002 2.68681 R65 2.06581 0.00000 0.00001 0.00000 0.00001 2.06582 R66 1.83435 0.00000 0.00000 0.00000 0.00000 1.83435 R67 1.84146 0.00000 0.00000 -0.00001 0.00000 1.84146 R68 1.84227 0.00001 0.00000 0.00000 0.00000 1.84228 R69 2.53678 -0.00001 -0.00002 -0.00001 -0.00003 2.53674 R70 2.29282 -0.00001 0.00000 0.00000 0.00000 2.29282 R71 6.59482 0.00000 0.00019 0.00033 0.00053 6.59534 R72 2.72148 0.00000 0.00000 0.00000 0.00001 2.72149 R73 4.91207 -0.00001 -0.00033 -0.00011 -0.00044 4.91163 R74 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R75 2.06659 0.00000 0.00000 0.00000 0.00000 2.06659 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17693 0.00000 -0.00001 0.00000 0.00000 2.17693 A2 2.14604 0.00003 0.00012 0.00003 0.00015 2.14618 A3 1.95605 -0.00003 -0.00012 -0.00003 -0.00015 1.95590 A4 1.93736 0.00000 -0.00003 0.00000 -0.00003 1.93733 A5 1.94109 -0.00001 0.00004 0.00001 0.00004 1.94113 A6 1.97323 0.00000 -0.00009 0.00000 -0.00009 1.97314 A7 1.84772 0.00000 0.00006 -0.00002 0.00004 1.84775 A8 1.91923 0.00000 -0.00001 0.00003 0.00001 1.91925 A9 1.83877 0.00002 0.00005 -0.00001 0.00004 1.83881 A10 1.96846 0.00001 0.00002 0.00001 0.00003 1.96849 A11 1.85545 0.00001 0.00002 0.00002 0.00004 1.85549 A12 1.93231 -0.00001 0.00000 -0.00002 -0.00002 1.93229 A13 1.85980 -0.00001 -0.00003 0.00000 -0.00003 1.85977 A14 1.98085 0.00000 0.00003 -0.00001 0.00002 1.98087 A15 1.85733 0.00000 -0.00004 0.00001 -0.00004 1.85729 A16 1.94084 0.00000 -0.00002 0.00002 0.00000 1.94084 A17 1.89114 0.00001 0.00001 0.00002 0.00004 1.89118 A18 1.85909 0.00000 -0.00001 -0.00003 -0.00004 1.85905 A19 1.89819 0.00000 -0.00007 0.00004 -0.00003 1.89816 A20 1.95465 0.00000 0.00006 -0.00004 0.00002 1.95467 A21 1.91887 0.00000 0.00002 -0.00001 0.00001 1.91888 A22 2.13422 0.00000 0.00001 0.00000 0.00001 2.13423 A23 2.07640 0.00000 -0.00001 0.00000 -0.00001 2.07639 A24 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A25 1.99630 0.00000 0.00000 -0.00001 -0.00002 1.99628 A26 2.06175 -0.00003 0.00007 0.00001 0.00008 2.06183 A27 1.90809 0.00000 -0.00001 -0.00001 -0.00002 1.90807 A28 1.90293 0.00000 0.00002 -0.00003 -0.00001 1.90292 A29 2.09693 -0.00001 -0.00001 -0.00002 -0.00003 2.09690 A30 2.08875 0.00002 0.00000 0.00002 0.00002 2.08876 A31 2.09712 -0.00001 0.00002 -0.00001 0.00001 2.09714 A32 2.11830 -0.00001 0.00002 -0.00003 -0.00001 2.11829 A33 1.93316 0.00000 0.00002 0.00000 0.00002 1.93318 A34 1.91837 0.00000 -0.00003 -0.00002 -0.00004 1.91833 A35 1.83208 0.00000 0.00002 -0.00001 0.00001 1.83209 A36 1.92776 0.00000 -0.00001 0.00000 0.00000 1.92776 A37 1.92081 0.00000 0.00000 0.00001 0.00002 1.92082 A38 1.92971 0.00000 -0.00001 0.00001 0.00000 1.92971 A39 1.90849 0.00000 0.00006 -0.00002 0.00005 1.90853 A40 1.92742 0.00000 -0.00001 0.00002 0.00001 1.92743 A41 1.91945 0.00001 -0.00002 0.00004 0.00003 1.91947 A42 1.91700 0.00000 0.00000 0.00000 0.00000 1.91699 A43 1.87849 0.00000 0.00004 -0.00001 0.00004 1.87853 A44 1.91236 -0.00001 -0.00008 -0.00004 -0.00012 1.91224 A45 1.86651 0.00001 -0.00002 -0.00001 -0.00003 1.86648 A46 1.94496 0.00000 0.00003 0.00002 0.00005 1.94501 A47 2.05046 -0.00001 0.00005 0.00000 0.00005 2.05051 A48 1.90743 0.00000 0.00003 -0.00001 0.00002 1.90745 A49 1.80984 0.00000 -0.00004 0.00000 -0.00003 1.80980 A50 1.87670 0.00001 -0.00005 -0.00001 -0.00007 1.87664 A51 1.89144 0.00000 -0.00003 0.00001 -0.00002 1.89142 A52 1.87705 0.00000 0.00003 -0.00004 0.00000 1.87705 A53 1.96401 -0.00001 0.00002 -0.00001 0.00001 1.96402 A54 1.89458 0.00000 -0.00005 0.00003 -0.00002 1.89456 A55 1.89409 0.00001 0.00004 0.00003 0.00006 1.89415 A56 1.94102 0.00000 -0.00002 -0.00001 -0.00003 1.94099 A57 1.96189 0.00001 0.00001 0.00004 0.00006 1.96194 A58 1.84950 0.00000 0.00007 0.00002 0.00009 1.84959 A59 1.95205 0.00000 -0.00007 -0.00001 -0.00008 1.95197 A60 1.87301 0.00000 0.00001 0.00000 0.00000 1.87301 A61 1.87699 -0.00001 0.00001 -0.00004 -0.00003 1.87696 A62 1.94998 0.00000 -0.00003 -0.00002 -0.00005 1.94993 A63 1.80756 0.00002 -0.00002 0.00001 -0.00001 1.80755 A64 1.99522 0.00000 0.00002 0.00002 0.00004 1.99526 A65 1.91517 0.00000 0.00005 0.00000 0.00005 1.91522 A66 1.90076 -0.00001 0.00001 -0.00001 0.00000 1.90076 A67 1.92637 0.00000 -0.00003 0.00000 -0.00003 1.92634 A68 1.91593 0.00000 -0.00003 -0.00002 -0.00004 1.91588 A69 2.03633 0.00000 0.00003 0.00003 0.00005 2.03639 A70 2.09392 0.00000 -0.00002 -0.00002 -0.00004 2.09388 A71 1.86269 0.00001 -0.00005 0.00004 -0.00001 1.86268 A72 1.89104 -0.00001 -0.00004 -0.00002 -0.00005 1.89099 A73 1.98313 0.00000 0.00000 -0.00005 -0.00005 1.98308 A74 2.13981 0.00000 0.00002 0.00004 0.00005 2.13987 A75 1.36073 0.00000 0.00005 0.00001 0.00006 1.36079 A76 2.15993 0.00000 -0.00001 0.00001 0.00000 2.15993 A77 2.38516 0.00000 0.00026 -0.00025 0.00001 2.38517 A78 2.02152 0.00001 0.00004 0.00003 0.00006 2.02158 A79 1.83384 0.00000 -0.00006 0.00000 -0.00006 1.83378 A80 1.92108 0.00001 0.00000 0.00003 0.00003 1.92111 A81 1.92644 0.00001 0.00006 0.00002 0.00008 1.92653 A82 1.93787 0.00000 0.00000 -0.00003 -0.00003 1.93784 A83 1.93729 0.00000 0.00004 0.00002 0.00006 1.93735 A84 1.45356 -0.00001 -0.00112 -0.00004 -0.00117 1.45240 A85 1.90660 -0.00002 -0.00004 -0.00004 -0.00008 1.90652 A86 2.66857 0.00001 0.00007 0.00012 0.00019 2.66876 A87 1.48468 0.00002 0.00108 -0.00001 0.00106 1.48575 A88 1.88320 0.00000 0.00001 -0.00003 -0.00002 1.88318 A89 1.93409 0.00000 -0.00005 0.00000 -0.00004 1.93405 A90 1.94109 0.00000 0.00008 0.00003 0.00010 1.94120 A91 1.91016 0.00000 -0.00003 -0.00001 -0.00004 1.91011 A92 1.92706 0.00000 -0.00003 0.00000 -0.00003 1.92703 A93 1.86852 0.00000 0.00003 0.00000 0.00003 1.86855 A94 1.93820 0.00000 0.00001 0.00000 0.00001 1.93821 A95 1.94576 0.00000 -0.00004 0.00002 -0.00002 1.94575 A96 1.85122 0.00000 0.00000 0.00005 0.00004 1.85127 A97 1.82302 0.00000 0.00002 -0.00005 -0.00003 1.82299 A98 1.94201 0.00000 0.00003 -0.00003 0.00000 1.94202 A99 1.96596 0.00000 -0.00002 0.00001 -0.00001 1.96595 A100 1.92677 0.00000 0.00001 0.00003 0.00004 1.92681 A101 1.89598 0.00000 0.00000 0.00001 0.00001 1.89600 A102 1.96244 0.00000 0.00000 0.00001 0.00001 1.96245 A103 1.89079 0.00000 -0.00004 0.00001 -0.00003 1.89076 A104 1.92139 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-0.00004 0.00001 -0.00003 2.07502 A123 2.13717 0.00001 0.00001 0.00000 0.00001 2.13719 A124 2.12323 0.00000 -0.00045 -0.00021 -0.00066 2.12257 A125 2.06996 0.00000 0.00003 -0.00001 0.00002 2.06998 A126 1.84818 0.00001 0.00067 0.00036 0.00103 1.84921 A127 2.15184 -0.00001 0.00006 -0.00002 0.00004 2.15189 A128 1.93934 0.00000 -0.00003 0.00001 -0.00002 1.93932 A129 1.94885 -0.00001 0.00002 -0.00002 0.00000 1.94885 A130 1.83310 0.00000 -0.00001 -0.00001 -0.00002 1.83308 A131 1.92828 0.00000 0.00001 0.00000 0.00001 1.92829 A132 1.90554 0.00000 0.00002 0.00000 0.00002 1.90557 A133 1.90584 0.00000 -0.00001 0.00001 0.00000 1.90584 A134 0.61449 0.00000 0.00011 -0.00007 0.00005 0.61454 A135 1.45158 0.00000 0.00002 -0.00019 -0.00017 1.45141 A136 1.70940 0.00000 -0.00015 -0.00032 -0.00047 1.70893 A137 1.26694 0.00000 0.00009 -0.00030 -0.00021 1.26673 A138 1.48593 0.00000 -0.00013 -0.00045 -0.00058 1.48535 A139 1.39101 0.00000 0.00006 -0.00032 -0.00026 1.39075 A140 1.54930 -0.00001 -0.00021 -0.00047 -0.00068 1.54862 D1 0.03003 0.00000 -0.00011 0.00004 -0.00007 0.02996 D2 -3.13118 0.00000 0.00004 0.00000 0.00004 -3.13115 D3 3.06578 0.00001 -0.00023 0.00007 -0.00015 3.06563 D4 -0.09543 0.00001 -0.00008 0.00003 -0.00005 -0.09548 D5 0.41328 0.00000 0.00012 0.00001 0.00013 0.41341 D6 -2.63251 -0.00001 0.00021 -0.00002 0.00019 -2.63232 D7 2.18158 0.00000 -0.00023 0.00014 -0.00009 2.18150 D8 -0.98993 -0.00001 -0.00017 0.00007 -0.00011 -0.99003 D9 -1.05384 0.00001 -0.00033 0.00017 -0.00016 -1.05400 D10 2.05784 0.00000 -0.00028 0.00010 -0.00018 2.05766 D11 3.00006 0.00000 0.00000 -0.00006 -0.00006 2.99999 D12 0.96811 0.00000 0.00002 -0.00008 -0.00006 0.96805 D13 -1.04217 0.00000 0.00005 -0.00009 -0.00003 -1.04220 D14 0.94768 0.00000 -0.00008 -0.00004 -0.00011 0.94757 D15 -1.08427 0.00001 -0.00006 -0.00005 -0.00011 -1.08438 D16 -3.09454 0.00001 -0.00002 -0.00006 -0.00008 -3.09463 D17 -1.11686 -0.00001 -0.00010 -0.00003 -0.00013 -1.11700 D18 3.13437 -0.00001 -0.00009 -0.00004 -0.00013 3.13424 D19 1.12410 -0.00001 -0.00005 -0.00005 -0.00010 1.12400 D20 -0.88203 0.00000 -0.00002 -0.00001 -0.00004 -0.88207 D21 -2.98805 0.00001 -0.00004 0.00000 -0.00004 -2.98809 D22 1.26190 0.00001 -0.00008 -0.00002 -0.00009 1.26181 D23 -1.52578 -0.00001 -0.00027 -0.00007 -0.00034 -1.52612 D24 0.65038 -0.00001 -0.00038 -0.00005 -0.00044 0.64994 D25 2.63420 -0.00001 -0.00030 -0.00007 -0.00037 2.63383 D26 -0.51370 -0.00001 0.00010 0.00008 0.00018 -0.51352 D27 1.57161 0.00000 0.00002 0.00015 0.00017 1.57177 D28 -2.64783 0.00000 0.00004 0.00014 0.00018 -2.64766 D29 1.51566 0.00000 0.00012 0.00011 0.00023 1.51588 D30 -2.68222 0.00000 0.00003 0.00018 0.00021 -2.68201 D31 -0.61848 0.00000 0.00005 0.00017 0.00022 -0.61826 D32 -2.72912 -0.00001 0.00006 0.00011 0.00017 -2.72895 D33 -0.64381 0.00000 -0.00002 0.00018 0.00016 -0.64366 D34 1.41993 0.00000 0.00000 0.00017 0.00016 1.42010 D35 -1.50142 0.00000 0.00027 0.00022 0.00050 -1.50092 D36 0.73281 0.00001 0.00032 0.00021 0.00053 0.73335 D37 2.77267 0.00000 0.00027 0.00020 0.00048 2.77315 D38 0.04394 0.00000 0.00000 -0.00009 -0.00009 0.04385 D39 -3.07807 0.00001 -0.00015 -0.00004 -0.00020 -3.07827 D40 -2.03716 0.00000 0.00003 -0.00015 -0.00011 -2.03727 D41 1.12401 0.00000 -0.00012 -0.00011 -0.00022 1.12379 D42 2.12175 -0.00001 0.00002 -0.00014 -0.00012 2.12162 D43 -1.00027 0.00000 -0.00013 -0.00010 -0.00023 -1.00050 D44 -2.86234 -0.00001 -0.00082 -0.00004 -0.00086 -2.86319 D45 1.29545 0.00000 -0.00083 -0.00002 -0.00085 1.29461 D46 -0.81692 0.00000 -0.00080 -0.00004 -0.00083 -0.81775 D47 2.74593 0.00001 0.00012 0.00000 0.00012 2.74605 D48 -1.47172 0.00001 0.00013 0.00001 0.00013 -1.47159 D49 0.68924 0.00000 0.00014 0.00000 0.00014 0.68938 D50 -0.11398 0.00000 0.00025 0.00000 0.00024 -0.11374 D51 3.05767 0.00001 0.00019 0.00007 0.00026 3.05794 D52 -0.75669 0.00000 0.00022 0.00017 0.00039 -0.75630 D53 1.37838 0.00000 0.00020 0.00017 0.00037 1.37875 D54 -2.82926 0.00000 0.00019 0.00016 0.00036 -2.82890 D55 3.13886 0.00000 0.00011 0.00005 0.00016 3.13902 D56 1.00898 0.00000 0.00010 0.00002 0.00012 1.00910 D57 -1.09544 0.00001 0.00015 0.00005 0.00020 -1.09524 D58 1.02752 0.00000 0.00008 0.00004 0.00012 1.02765 D59 -1.10236 0.00000 0.00007 0.00002 0.00009 -1.10227 D60 3.07640 0.00001 0.00012 0.00005 0.00016 3.07657 D61 -1.08517 0.00000 0.00019 0.00006 0.00025 -1.08492 D62 3.06813 -0.00001 0.00018 0.00003 0.00021 3.06835 D63 0.96371 0.00000 0.00023 0.00006 0.00029 0.96400 D64 0.67959 0.00000 -0.00006 -0.00012 -0.00018 0.67942 D65 -1.42667 0.00000 -0.00013 -0.00011 -0.00024 -1.42691 D66 2.79649 0.00001 -0.00013 -0.00008 -0.00021 2.79628 D67 2.38588 0.00000 -0.00042 0.00038 -0.00004 2.38585 D68 -0.78159 0.00000 -0.00030 0.00028 -0.00002 -0.78161 D69 1.63179 0.00000 0.00006 -0.00001 0.00005 1.63184 D70 -1.81968 0.00000 -0.00032 0.00038 0.00006 -1.81962 D71 1.29604 0.00000 -0.00021 0.00028 0.00007 1.29611 D72 -2.57378 0.00000 0.00015 -0.00001 0.00014 -2.57363 D73 0.26418 0.00000 -0.00035 0.00036 0.00001 0.26419 D74 -2.90329 0.00000 -0.00023 0.00026 0.00002 -2.90327 D75 -0.48992 0.00000 0.00013 -0.00003 0.00010 -0.48982 D76 0.99511 0.00000 0.00003 0.00008 0.00011 0.99521 D77 -1.04988 0.00000 0.00008 0.00006 0.00014 -1.04974 D78 3.08970 0.00000 0.00007 0.00011 0.00018 3.08987 D79 -1.08846 0.00000 -0.00001 0.00008 0.00007 -1.08839 D80 -3.13344 0.00000 0.00004 0.00006 0.00010 -3.13334 D81 1.00613 0.00000 0.00003 0.00011 0.00014 1.00627 D82 3.01869 0.00000 0.00000 0.00007 0.00007 3.01876 D83 0.97370 0.00000 0.00005 0.00006 0.00011 0.97381 D84 -1.16990 0.00000 0.00004 0.00010 0.00014 -1.16976 D85 0.42002 0.00001 0.00005 0.00009 0.00014 0.42017 D86 -1.63906 0.00000 0.00004 0.00010 0.00013 -1.63893 D87 2.69045 0.00000 0.00010 0.00010 0.00020 2.69065 D88 1.19814 -0.00001 -0.00017 -0.00006 -0.00023 1.19791 D89 -3.03075 0.00000 -0.00019 -0.00007 -0.00027 -3.03101 D90 -1.01158 0.00000 -0.00020 -0.00009 -0.00028 -1.01187 D91 0.61729 -0.00001 -0.00001 -0.00018 -0.00018 0.61711 D92 2.65804 0.00000 0.00005 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0.00012 0.00003 2.55758 D111 -1.61480 0.00000 -0.00014 0.00010 -0.00004 -1.61484 D112 -1.30881 0.00000 -0.00010 -0.00004 -0.00013 -1.30895 D113 2.81227 0.00000 -0.00008 -0.00006 -0.00014 2.81213 D114 0.76124 0.00000 -0.00007 -0.00002 -0.00010 0.76114 D115 2.26070 0.00000 0.00010 -0.00007 0.00002 2.26073 D116 -2.01093 0.00000 0.00004 -0.00003 0.00001 -2.01092 D117 0.13708 0.00000 0.00008 -0.00006 0.00002 0.13710 D118 3.01990 -0.00001 0.00003 -0.00005 -0.00003 3.01987 D119 -0.09548 0.00000 -0.00009 0.00005 -0.00004 -0.09552 D120 2.69964 0.00000 0.00017 -0.00021 -0.00004 2.69960 D121 1.27196 0.00000 0.00008 0.00009 0.00016 1.27212 D122 1.36641 0.00000 0.00026 0.00019 0.00046 1.36687 D123 -1.39799 0.00000 0.00037 -0.00027 0.00011 -1.39788 D124 -2.82568 0.00000 0.00028 0.00003 0.00032 -2.82536 D125 -2.73122 0.00000 0.00047 0.00014 0.00061 -2.73061 D126 -3.01410 0.00000 -0.00127 -0.00041 -0.00169 -3.01579 D127 -0.92653 0.00000 -0.00131 -0.00043 -0.00174 -0.92826 D128 1.17941 -0.00001 -0.00131 -0.00045 -0.00177 1.17764 D129 -2.58793 0.00000 -0.00112 -0.00015 -0.00128 -2.58920 D130 -0.96920 0.00000 -0.00121 -0.00001 -0.00121 -0.97042 D131 -0.74357 0.00000 -0.00113 0.00000 -0.00113 -0.74470 D132 -0.41903 -0.00001 -0.00361 -0.00018 -0.00379 -0.42282 D133 1.19970 0.00000 -0.00369 -0.00004 -0.00373 1.19597 D134 1.42533 0.00000 -0.00362 -0.00003 -0.00365 1.42169 D135 1.74294 0.00000 -0.00115 -0.00018 -0.00133 1.74161 D136 -2.92152 0.00000 -0.00123 -0.00004 -0.00127 -2.92279 D137 -2.69589 0.00000 -0.00116 -0.00003 -0.00118 -2.69707 D138 3.08843 -0.00001 -0.00028 -0.00001 -0.00029 3.08814 D139 1.02726 0.00000 -0.00023 -0.00002 -0.00025 1.02701 D140 -1.07401 0.00000 -0.00027 -0.00001 -0.00027 -1.07428 D141 0.99746 0.00000 -0.00022 0.00002 -0.00020 0.99726 D142 -1.06371 0.00000 -0.00017 0.00001 -0.00016 -1.06387 D143 3.11821 0.00000 -0.00021 0.00002 -0.00019 3.11803 D144 -1.07881 0.00000 -0.00027 -0.00001 -0.00028 -1.07909 D145 -3.13998 0.00000 -0.00022 -0.00002 -0.00024 -3.14022 D146 1.04194 0.00000 -0.00026 0.00000 -0.00026 1.04167 D147 1.07561 0.00000 0.00017 0.00001 0.00018 1.07579 D148 -0.99915 0.00000 0.00021 0.00005 0.00026 -0.99889 D149 -3.08802 -0.00001 0.00025 0.00005 0.00030 -3.08772 D150 -1.55030 -0.00001 -0.00025 -0.00017 -0.00042 -1.55072 D151 1.54229 -0.00001 -0.00017 -0.00014 -0.00031 1.54198 D152 0.80660 0.00000 0.00030 0.00021 0.00050 0.80710 D153 0.53977 -0.00001 -0.00022 -0.00018 -0.00040 0.53937 D154 -2.65083 -0.00001 -0.00014 -0.00015 -0.00029 -2.65112 D155 2.89667 0.00000 0.00033 0.00019 0.00052 2.89719 D156 2.61775 0.00000 -0.00025 -0.00019 -0.00045 2.61731 D157 -0.57285 0.00000 -0.00017 -0.00016 -0.00033 -0.57318 D158 -1.30854 0.00000 0.00029 0.00018 0.00048 -1.30806 D159 2.93051 0.00000 0.00003 -0.00009 -0.00006 2.93045 D160 0.85960 0.00000 0.00007 -0.00012 -0.00005 0.85955 D161 -1.19952 0.00000 0.00008 -0.00011 -0.00003 -1.19955 D162 0.90539 0.00000 0.00002 -0.00004 -0.00002 0.90537 D163 -1.16552 0.00000 0.00006 -0.00007 -0.00001 -1.16553 D164 3.05854 0.00000 0.00008 -0.00006 0.00002 3.05856 D165 -1.24047 0.00000 0.00007 -0.00010 -0.00002 -1.24049 D166 2.97181 0.00000 0.00011 -0.00013 -0.00001 2.97180 D167 0.91269 0.00000 0.00013 -0.00012 0.00001 0.91270 D168 -0.97682 0.00000 -0.00008 0.00000 -0.00009 -0.97691 D169 -3.07129 0.00000 -0.00009 0.00002 -0.00007 -3.07136 D170 1.10198 0.00000 -0.00013 0.00008 -0.00005 1.10193 D171 -2.85290 0.00000 0.00009 -0.00002 0.00007 -2.85283 D172 -0.74315 0.00000 0.00012 -0.00001 0.00011 -0.74304 D173 1.29725 0.00000 0.00015 -0.00008 0.00007 1.29731 D174 -0.96722 0.00000 -0.00001 0.00009 0.00008 -0.96714 D175 1.09334 0.00000 -0.00001 0.00013 0.00012 1.09346 D176 -3.09514 0.00000 -0.00002 0.00012 0.00010 -3.09503 D177 1.10686 0.00000 -0.00002 0.00012 0.00009 1.10695 D178 -3.11577 0.00000 -0.00003 0.00016 0.00014 -3.11564 D179 -1.02107 0.00000 -0.00004 0.00016 0.00012 -1.02094 D180 3.13917 0.00000 -0.00004 0.00008 0.00004 3.13921 D181 -1.08346 0.00000 -0.00004 0.00012 0.00008 -1.08338 D182 1.01125 -0.00001 -0.00005 0.00012 0.00007 1.01131 D183 -0.73031 0.00000 -0.00028 0.00013 -0.00014 -0.73046 D184 1.42585 0.00000 -0.00023 0.00015 -0.00009 1.42576 D185 -2.80828 0.00000 -0.00027 0.00013 -0.00014 -2.80843 D186 -1.02075 0.00000 0.00011 -0.00014 -0.00002 -1.02078 D187 1.01952 0.00000 0.00007 -0.00007 0.00000 1.01952 D188 3.11887 0.00000 0.00009 -0.00010 -0.00001 3.11885 D189 -3.09367 0.00000 0.00010 -0.00016 -0.00006 -3.09373 D190 -1.05340 0.00000 0.00005 -0.00009 -0.00004 -1.05344 D191 1.04595 0.00000 0.00007 -0.00012 -0.00005 1.04590 D192 1.10148 0.00000 0.00012 -0.00018 -0.00006 1.10141 D193 -3.14144 0.00000 0.00007 -0.00011 -0.00004 -3.14148 D194 -1.04209 -0.00001 0.00009 -0.00015 -0.00005 -1.04214 D195 -0.74911 0.00000 0.00003 0.00007 0.00010 -0.74900 D196 -2.87293 0.00000 0.00005 0.00009 0.00014 -2.87278 D197 1.34000 0.00000 0.00005 0.00006 0.00011 1.34011 D198 -0.14800 0.00000 0.00023 0.00021 0.00044 -0.14757 D199 3.04069 0.00000 0.00016 0.00017 0.00033 3.04102 D200 -2.61394 0.00000 0.00017 0.00009 0.00026 -2.61368 D201 -1.69954 0.00000 -0.00034 -0.00034 -0.00068 -1.70023 D202 -2.01452 0.00000 -0.00037 -0.00029 -0.00065 -2.01517 D203 -2.31827 0.00000 -0.00046 -0.00029 -0.00074 -2.31901 D204 0.74331 0.00000 -0.00006 -0.00010 -0.00017 0.74314 D205 0.42833 0.00000 -0.00009 -0.00005 -0.00014 0.42820 D206 0.12459 0.00000 -0.00018 -0.00005 -0.00023 0.12436 D207 -1.07589 0.00000 -0.00043 0.00001 -0.00042 -1.07631 D208 1.08565 0.00000 -0.00042 0.00001 -0.00041 1.08523 D209 -3.13410 0.00000 -0.00044 0.00001 -0.00043 -3.13452 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003769 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-7.365909D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:45:15 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730973 -0.041964 1.679268 2 6 0 -3.338103 -1.461662 -0.154551 3 6 0 -4.488644 -0.777169 -0.913487 4 6 0 -4.673515 0.695896 -0.512354 5 6 0 -4.247611 0.930329 0.919058 6 1 0 -5.406253 -1.299092 -0.617518 7 1 0 -4.047842 1.317541 -1.174944 8 1 0 -4.383025 1.919381 1.349409 9 1 0 -3.322761 -2.531658 -0.352069 10 8 0 -3.498435 -1.327982 1.254329 11 8 0 -2.059482 -0.893332 -0.445566 12 8 0 -4.351971 -0.968754 -2.306965 13 1 0 -3.771379 -0.276478 -2.672267 14 8 0 -6.047947 1.001061 -0.716045 15 1 0 -6.160715 1.964346 -0.720501 16 6 0 -3.213386 0.195571 3.075304 17 8 0 -3.681692 -0.517402 4.088591 18 8 0 -2.336688 1.027642 3.262735 19 6 0 -4.788710 -1.435369 3.916587 20 1 0 -5.574095 -0.984828 3.304664 21 1 0 -4.435730 -2.362043 3.462000 22 1 0 -5.159832 -1.620424 4.923652 23 6 0 -0.380242 -0.260262 -1.933544 24 6 0 0.948435 -1.057672 -0.042639 25 6 0 0.960414 -2.351133 -0.860793 26 6 0 -0.497369 -2.681316 -1.274511 27 6 0 -1.333201 -1.402914 -1.574199 28 1 0 0.231780 -0.554631 -2.796676 29 1 0 1.327932 -3.152577 -0.207334 30 1 0 -0.424238 -3.250805 -2.210436 31 1 0 -2.021149 -1.596648 -2.397768 32 1 0 0.274335 -1.223564 0.808494 33 8 0 0.466628 0.053188 -0.821414 34 8 0 2.149131 -0.662053 0.557863 35 8 0 1.747871 -2.244365 -2.033422 36 1 0 2.664392 -2.479688 -1.779896 37 8 0 -1.179098 -3.411506 -0.267597 38 1 0 -0.854029 -4.325340 -0.280124 39 6 0 -1.178954 0.979287 -2.333743 40 8 0 -0.702295 2.117621 -1.810142 41 8 0 -2.136735 0.928373 -3.079860 42 6 0 -1.325200 3.339645 -2.281868 43 1 0 -0.728978 4.144702 -1.854300 44 1 0 -1.304580 3.373717 -3.372327 45 1 0 -2.361488 3.395343 -1.939453 46 6 0 3.750070 1.137714 0.303719 47 6 0 5.186336 0.104241 1.901070 48 6 0 4.860894 -1.289680 1.346840 49 6 0 4.422328 -1.192874 -0.119199 50 6 0 3.242784 -0.222788 -0.252804 51 1 0 4.621265 1.439634 -0.287803 52 1 0 4.035452 -1.711409 1.925363 53 1 0 5.256239 -0.793801 -0.716740 54 1 0 2.932286 -0.124637 -1.296358 55 1 0 5.292154 0.079441 2.989499 56 8 0 4.124420 1.016666 1.669221 57 8 0 6.391419 0.501788 1.277524 58 1 0 6.775293 1.241700 1.774937 59 8 0 5.949165 -2.188746 1.470935 60 1 0 6.750875 -1.689345 1.231296 61 8 0 4.064565 -2.480687 -0.604025 62 1 0 4.742191 -3.098160 -0.272420 63 6 0 2.659752 2.206562 0.230690 64 8 0 2.550520 2.946462 -0.884038 65 8 0 1.856234 2.378972 1.123301 66 6 0 3.514805 2.912367 -1.953161 67 1 0 4.499440 3.238522 -1.606219 68 1 0 3.578669 1.919739 -2.407650 69 1 0 3.142538 3.621589 -2.692187 70 19 0 -0.606500 1.562697 1.278485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386766 0.0581855 0.0566738 Leave Link 202 at Thu Oct 23 00:45:15 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.2623459925 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= 70 NActive= 70 NUniq= 70 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 00:45:15 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:45:17 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:45:17 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000036 0.000062 -0.000129 Rot= 1.000000 0.000007 -0.000005 -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 00:45:18 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143506982 DIIS: error= 3.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143506982 IErMin= 1 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.97D-04 OVMax= 2.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 E= -2772.00143753360 Delta-E= -0.000002463779 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143753360 IErMin= 2 ErrMin= 4.08D-06 ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-01 0.107D+01 Coeff: -0.655D-01 0.107D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=2.56D-05 DE=-2.46D-06 OVMax= 4.18D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 1.08D+00 E= -2772.00143754493 Delta-E= -0.000000011334 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143754493 IErMin= 3 ErrMin= 2.41D-06 ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.621D+00 0.426D+00 Coeff: -0.462D-01 0.621D+00 0.426D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=1.57D-05 DE=-1.13D-08 OVMax= 3.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 5.44D-01 E= -2772.00143756300 Delta-E= -0.000000018066 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143756300 IErMin= 4 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.198D+00 0.239D+00 0.580D+00 Coeff: -0.163D-01 0.198D+00 0.239D+00 0.580D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=5.81D-06 DE=-1.81D-08 OVMax= 1.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.00D+00 1.09D+00 5.81D-01 7.14D-01 E= -2772.00143756455 Delta-E= -0.000000001553 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143756455 IErMin= 5 ErrMin= 4.92D-07 ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.553D-01 0.104D+00 0.376D+00 0.469D+00 Coeff: -0.510D-02 0.553D-01 0.104D+00 0.376D+00 0.469D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=2.31D-06 DE=-1.55D-09 OVMax= 4.53D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.09D+00 5.92D-01 7.89D-01 6.25D-01 E= -2772.00143756462 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143756462 IErMin= 6 ErrMin= 8.65D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-03 0.119D-02 0.218D-01 0.113D+00 0.240D+00 0.624D+00 Coeff: -0.405D-03 0.119D-02 0.218D-01 0.113D+00 0.240D+00 0.624D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=6.60D-07 DE=-6.91D-11 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2772.00143756 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0072 KE= 2.752220753099D+03 PE=-1.846675722467D+04 EE= 6.949272688012D+03 Leave Link 502 at Thu Oct 23 00:47:00 2014, MaxMem= 1048576000 cpu: 810.0 (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 00:47:00 2014, MaxMem= 1048576000 cpu: 3.5 (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 00:47:00 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 00:47:55 2014, MaxMem= 1048576000 cpu: 435.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69576267D+00 1.21322085D+00-9.40176630D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013068 0.000040240 -0.000007303 2 6 0.000032408 0.000005519 -0.000018071 3 6 -0.000005826 -0.000005945 0.000007429 4 6 0.000022615 -0.000000187 -0.000010989 5 6 -0.000001279 -0.000015629 -0.000004095 6 1 -0.000000339 0.000003693 -0.000001013 7 1 -0.000005537 -0.000003813 -0.000004876 8 1 0.000000706 0.000004187 -0.000005780 9 1 -0.000003527 0.000000295 0.000000396 10 8 0.000013363 -0.000021673 0.000009580 11 8 -0.000020529 -0.000014688 -0.000027805 12 8 0.000005353 -0.000001839 -0.000005693 13 1 -0.000000139 -0.000003381 -0.000005948 14 8 -0.000016231 -0.000000329 -0.000012428 15 1 0.000000715 -0.000001395 -0.000004781 16 6 -0.000008524 0.000013179 0.000002771 17 8 0.000001112 0.000019217 0.000002744 18 8 -0.000010123 -0.000012778 0.000007385 19 6 -0.000010486 -0.000005228 -0.000007682 20 1 -0.000001413 0.000005787 -0.000001806 21 1 -0.000002524 0.000005910 -0.000000784 22 1 -0.000000831 0.000007093 -0.000001426 23 6 0.000007189 -0.000014462 0.000021223 24 6 0.000008503 0.000003936 0.000018305 25 6 -0.000009277 -0.000020336 -0.000017341 26 6 0.000039636 0.000009899 -0.000019689 27 6 -0.000016048 0.000011562 0.000040524 28 1 0.000004797 -0.000003902 -0.000003796 29 1 0.000002862 0.000008700 0.000013500 30 1 -0.000004226 0.000000630 0.000003162 31 1 0.000004769 -0.000007701 -0.000000150 32 1 -0.000003840 -0.000000312 0.000001490 33 8 0.000000320 0.000003756 -0.000014779 34 8 0.000018421 -0.000000237 -0.000026568 35 8 0.000003017 0.000005939 0.000015721 36 1 -0.000002220 -0.000002519 0.000001743 37 8 -0.000019494 -0.000006954 0.000023232 38 1 0.000001282 0.000000652 0.000003954 39 6 0.000010182 0.000013546 0.000003967 40 8 -0.000009106 0.000004479 -0.000025918 41 8 -0.000000255 -0.000005094 -0.000007273 42 6 0.000018488 -0.000024525 0.000014465 43 1 0.000000086 -0.000003509 -0.000008022 44 1 0.000001038 0.000000281 -0.000009347 45 1 -0.000007019 -0.000000106 -0.000021628 46 6 0.000007597 0.000026326 -0.000004736 47 6 -0.000003898 -0.000001718 0.000003664 48 6 -0.000003061 0.000023535 0.000017915 49 6 -0.000001040 0.000005392 -0.000003820 50 6 -0.000040633 -0.000022281 0.000024383 51 1 0.000000367 -0.000006876 0.000001545 52 1 -0.000002361 0.000006331 0.000007623 53 1 0.000001845 0.000000800 0.000006892 54 1 0.000005179 0.000003231 0.000000714 55 1 -0.000002788 0.000005731 0.000004787 56 8 0.000002056 -0.000000246 0.000009543 57 8 -0.000001238 -0.000002506 0.000001734 58 1 -0.000005574 0.000000973 0.000003404 59 8 0.000003878 -0.000004464 -0.000004138 60 1 -0.000000813 0.000001213 0.000013209 61 8 0.000000466 -0.000003652 0.000004120 62 1 0.000003657 -0.000002603 0.000012852 63 6 0.000004552 -0.000005927 -0.000001482 64 8 -0.000011624 -0.000005497 -0.000000102 65 8 -0.000000297 0.000003035 -0.000013253 66 6 0.000010178 0.000000708 -0.000001470 67 1 0.000000629 -0.000004729 -0.000002658 68 1 -0.000001314 -0.000004866 0.000000980 69 1 0.000002578 -0.000001183 -0.000000505 70 19 0.000006657 -0.000002686 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040633 RMS 0.000011223 Leave Link 716 at Thu Oct 23 00:47:55 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 0.000074629 RMS 0.000007761 Search for a local minimum. Step number 45 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77610D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -1.25D-07 DEPred=-7.37D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 8.83D-03 DXMaxT set to 6.56D-01 ITU= 0 0 0 0 0 0 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 0 0 0 0 -1 1 1 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00141 0.00231 0.00259 0.00341 Eigenvalues --- 0.00401 0.00562 0.00619 0.00667 0.00691 Eigenvalues --- 0.00850 0.00961 0.01262 0.01379 0.01403 Eigenvalues --- 0.01478 0.01514 0.01551 0.01579 0.01596 Eigenvalues --- 0.01624 0.01688 0.01731 0.01778 0.01919 Eigenvalues --- 0.02059 0.02114 0.02192 0.02332 0.02395 Eigenvalues --- 0.02590 0.02757 0.02959 0.03027 0.03187 Eigenvalues --- 0.03463 0.03600 0.03670 0.03821 0.04056 Eigenvalues --- 0.04111 0.04235 0.04442 0.04538 0.04656 Eigenvalues --- 0.04696 0.04845 0.04894 0.05008 0.05044 Eigenvalues --- 0.05114 0.05223 0.05346 0.05376 0.05567 Eigenvalues --- 0.05627 0.05737 0.05946 0.05971 0.06112 Eigenvalues --- 0.06342 0.06526 0.06596 0.06749 0.06936 Eigenvalues --- 0.07002 0.07112 0.07143 0.07375 0.07537 Eigenvalues --- 0.07596 0.07676 0.07916 0.08076 0.08863 Eigenvalues --- 0.08954 0.09277 0.09343 0.09854 0.10091 Eigenvalues --- 0.10214 0.10325 0.10419 0.10813 0.10845 Eigenvalues --- 0.10883 0.11335 0.11426 0.12373 0.13231 Eigenvalues --- 0.13479 0.13983 0.15193 0.15354 0.15461 Eigenvalues --- 0.15837 0.15915 0.15968 0.16000 0.16006 Eigenvalues --- 0.16006 0.16015 0.16028 0.16044 0.16051 Eigenvalues --- 0.16156 0.16206 0.16324 0.16633 0.17282 Eigenvalues --- 0.17461 0.17791 0.18327 0.19042 0.19415 Eigenvalues --- 0.19611 0.19835 0.20215 0.20565 0.20592 Eigenvalues --- 0.21227 0.21886 0.22833 0.22972 0.23321 Eigenvalues --- 0.23850 0.24378 0.24822 0.25100 0.25373 Eigenvalues --- 0.25914 0.26072 0.26688 0.26827 0.27069 Eigenvalues --- 0.27227 0.27406 0.28462 0.28730 0.30213 Eigenvalues --- 0.31118 0.31186 0.31266 0.31378 0.31488 Eigenvalues --- 0.31587 0.31624 0.31714 0.31796 0.31812 Eigenvalues --- 0.31833 0.31986 0.32063 0.32106 0.32549 Eigenvalues --- 0.32769 0.33736 0.33878 0.34012 0.34055 Eigenvalues --- 0.34119 0.34145 0.34153 0.34205 0.34402 Eigenvalues --- 0.34410 0.34765 0.34864 0.36585 0.38256 Eigenvalues --- 0.39196 0.39917 0.40867 0.41880 0.42023 Eigenvalues --- 0.42608 0.43114 0.43609 0.43757 0.43901 Eigenvalues --- 0.43969 0.44291 0.44833 0.45293 0.45524 Eigenvalues --- 0.46222 0.47018 0.49362 0.51110 0.54401 Eigenvalues --- 0.54887 0.55536 0.56742 0.57472 0.57650 Eigenvalues --- 0.57792 0.58113 0.58158 0.58278 0.63773 Eigenvalues --- 0.80402 0.98119 0.99905 6.23561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.50566628D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.97D-07 SmlDif= 1.00D-05 RMS Error= 0.1481928635D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.50180 -0.11435 -0.98111 0.57080 0.02286 Iteration 1 RMS(Cart)= 0.00043350 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 2.55D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52841 -0.00001 -0.00003 0.00000 -0.00003 2.52839 R2 2.59691 0.00002 0.00005 0.00001 0.00006 2.59697 R3 2.84919 0.00001 0.00003 0.00000 0.00002 2.84921 R4 2.90813 0.00000 0.00000 -0.00001 -0.00001 2.90812 R5 2.05637 0.00000 0.00001 -0.00001 0.00000 2.05637 R6 2.69146 0.00002 -0.00003 0.00005 0.00001 2.69148 R7 2.70076 -0.00001 -0.00001 -0.00004 -0.00005 2.70071 R8 2.90613 0.00000 0.00003 -0.00002 0.00001 2.90614 R9 2.07182 0.00000 0.00000 -0.00001 -0.00001 2.07182 R10 2.67058 0.00001 0.00000 0.00000 0.00000 2.67059 R11 2.85674 0.00001 0.00002 -0.00001 0.00001 2.85675 R12 2.08465 -0.00001 0.00000 -0.00001 -0.00001 2.08464 R13 2.68825 0.00002 0.00000 0.00003 0.00003 2.68828 R14 2.05430 0.00000 0.00001 0.00000 0.00001 2.05431 R15 2.71291 -0.00002 -0.00012 -0.00001 -0.00013 2.71278 R16 1.84166 0.00000 0.00001 0.00000 0.00001 1.84167 R17 1.83280 0.00000 0.00000 0.00000 0.00000 1.83280 R18 2.50301 0.00000 -0.00001 0.00000 0.00000 2.50300 R19 2.31140 -0.00002 -0.00001 0.00000 -0.00001 2.31139 R20 2.73700 0.00001 0.00001 0.00001 0.00002 2.73702 R21 2.06514 0.00000 -0.00001 0.00000 -0.00001 2.06513 R22 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.89252 0.00001 -0.00003 0.00001 -0.00002 2.89250 R25 2.07545 0.00000 0.00001 0.00001 0.00002 2.07547 R26 2.70718 -0.00001 0.00002 -0.00003 -0.00001 2.70717 R27 2.88737 0.00000 0.00003 0.00000 0.00003 2.88740 R28 2.89231 -0.00001 0.00002 0.00000 0.00002 2.89233 R29 2.07557 0.00000 0.00001 0.00000 0.00000 2.07557 R30 2.72057 0.00000 -0.00002 0.00000 -0.00002 2.72055 R31 2.64480 -0.00001 0.00000 -0.00002 -0.00002 2.64478 R32 2.93079 -0.00002 -0.00006 -0.00001 -0.00006 2.93073 R33 2.07387 0.00000 0.00000 -0.00001 0.00000 2.07387 R34 2.67685 -0.00001 -0.00001 -0.00001 -0.00001 2.67683 R35 2.94139 0.00000 0.00009 -0.00003 0.00006 2.94144 R36 2.07493 0.00000 -0.00001 0.00000 -0.00001 2.07492 R37 2.68035 0.00002 0.00008 0.00001 0.00009 2.68045 R38 2.06064 0.00000 0.00002 -0.00001 0.00001 2.06066 R39 2.70318 -0.00003 -0.00006 -0.00003 -0.00009 2.70309 R40 1.85122 0.00000 -0.00001 0.00000 -0.00001 1.85121 R41 1.83305 0.00000 0.00000 0.00000 0.00000 1.83306 R42 2.53334 -0.00001 -0.00002 -0.00002 -0.00004 2.53330 R43 2.29633 0.00000 0.00001 0.00000 0.00001 2.29634 R44 6.99869 0.00000 -0.00025 0.00037 0.00012 6.99881 R45 2.74100 -0.00002 -0.00005 -0.00003 -0.00008 2.74092 R46 5.93288 0.00001 -0.00038 0.00104 0.00067 5.93355 R47 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R48 2.06204 0.00000 0.00001 0.00000 0.00002 2.06206 R49 2.06512 0.00000 0.00001 0.00000 0.00001 2.06513 R50 7.64118 0.00000 -0.00045 0.00090 0.00045 7.64162 R51 2.93852 0.00001 0.00005 0.00000 0.00005 2.93857 R52 2.07012 0.00000 -0.00002 0.00000 -0.00002 2.07011 R53 2.68540 0.00001 0.00003 0.00001 0.00004 2.68544 R54 2.88860 -0.00001 0.00000 -0.00001 -0.00001 2.88859 R55 2.90065 -0.00001 -0.00002 -0.00002 -0.00004 2.90061 R56 2.06706 0.00000 0.00001 0.00000 0.00000 2.06707 R57 2.68177 0.00000 0.00003 -0.00001 0.00003 2.68180 R58 2.67186 0.00000 -0.00001 0.00000 -0.00001 2.67185 R59 2.89750 0.00000 0.00004 -0.00001 0.00003 2.89753 R60 2.06482 0.00000 0.00001 -0.00001 0.00000 2.06482 R61 2.67785 0.00001 0.00002 0.00001 0.00002 2.67788 R62 2.89704 0.00000 -0.00002 0.00000 -0.00002 2.89703 R63 2.08018 0.00000 0.00000 0.00000 0.00000 2.08017 R64 2.68681 0.00000 0.00002 0.00000 0.00001 2.68683 R65 2.06582 0.00000 0.00001 -0.00001 0.00001 2.06582 R66 1.83435 0.00000 0.00000 0.00000 0.00000 1.83434 R67 1.84146 0.00000 0.00000 0.00000 0.00000 1.84145 R68 1.84228 0.00001 0.00001 0.00000 0.00001 1.84229 R69 2.53674 -0.00001 -0.00001 -0.00001 -0.00002 2.53672 R70 2.29282 -0.00001 0.00000 0.00000 0.00000 2.29282 R71 6.59534 0.00000 0.00017 0.00030 0.00047 6.59581 R72 2.72149 0.00000 0.00001 0.00000 0.00001 2.72150 R73 4.91163 0.00000 -0.00023 0.00003 -0.00020 4.91143 R74 2.06686 0.00000 -0.00001 0.00000 -0.00001 2.06685 R75 2.06659 0.00000 0.00000 0.00000 0.00000 2.06660 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17693 -0.00001 0.00001 -0.00001 0.00000 2.17693 A2 2.14618 0.00002 0.00015 -0.00001 0.00013 2.14631 A3 1.95590 -0.00001 -0.00016 0.00002 -0.00014 1.95576 A4 1.93733 0.00000 -0.00004 0.00001 -0.00003 1.93730 A5 1.94113 -0.00001 0.00004 -0.00002 0.00002 1.94115 A6 1.97314 0.00000 -0.00006 0.00001 -0.00006 1.97308 A7 1.84775 0.00000 0.00001 -0.00001 0.00001 1.84776 A8 1.91925 -0.00001 0.00002 0.00002 0.00004 1.91928 A9 1.83881 0.00003 0.00003 0.00000 0.00003 1.83884 A10 1.96849 0.00001 0.00004 -0.00001 0.00003 1.96851 A11 1.85549 0.00000 0.00005 -0.00001 0.00004 1.85553 A12 1.93229 -0.00001 -0.00004 0.00001 -0.00002 1.93227 A13 1.85977 -0.00001 -0.00004 0.00000 -0.00004 1.85972 A14 1.98087 0.00000 0.00002 -0.00001 0.00000 1.98088 A15 1.85729 0.00000 -0.00002 0.00002 0.00000 1.85729 A16 1.94084 0.00000 -0.00001 0.00000 -0.00001 1.94083 A17 1.89118 0.00000 0.00005 0.00000 0.00005 1.89123 A18 1.85905 0.00000 -0.00003 0.00000 -0.00004 1.85901 A19 1.89816 0.00001 0.00000 0.00003 0.00003 1.89819 A20 1.95467 -0.00001 0.00000 -0.00002 -0.00002 1.95465 A21 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A22 2.13423 0.00000 0.00001 0.00000 0.00001 2.13424 A23 2.07639 0.00000 -0.00001 0.00000 -0.00001 2.07637 A24 2.07241 0.00000 -0.00001 0.00000 0.00000 2.07241 A25 1.99628 0.00001 0.00000 0.00000 0.00000 1.99628 A26 2.06183 -0.00007 0.00007 0.00001 0.00008 2.06191 A27 1.90807 0.00000 -0.00001 0.00001 0.00000 1.90807 A28 1.90292 0.00000 -0.00001 -0.00001 -0.00002 1.90291 A29 2.09690 -0.00001 -0.00003 0.00002 -0.00001 2.09689 A30 2.08876 0.00002 0.00002 -0.00001 0.00001 2.08877 A31 2.09714 -0.00001 0.00001 -0.00001 0.00000 2.09713 A32 2.11829 0.00000 -0.00002 0.00002 0.00000 2.11829 A33 1.93318 0.00000 0.00001 -0.00001 0.00000 1.93318 A34 1.91833 0.00000 -0.00003 0.00001 -0.00003 1.91830 A35 1.83209 0.00000 0.00000 0.00000 -0.00001 1.83208 A36 1.92776 0.00000 0.00001 0.00000 0.00001 1.92777 A37 1.92082 0.00000 0.00002 0.00000 0.00002 1.92084 A38 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A39 1.90853 -0.00001 0.00002 0.00000 0.00002 1.90856 A40 1.92743 0.00001 0.00003 0.00000 0.00002 1.92746 A41 1.91947 0.00001 0.00001 0.00004 0.00005 1.91952 A42 1.91699 0.00000 -0.00001 0.00001 -0.00001 1.91699 A43 1.87853 -0.00001 -0.00001 0.00000 -0.00001 1.87852 A44 1.91224 -0.00001 -0.00003 -0.00005 -0.00008 1.91216 A45 1.86648 0.00001 0.00000 0.00000 0.00000 1.86648 A46 1.94501 -0.00001 0.00000 -0.00001 -0.00001 1.94500 A47 2.05051 -0.00001 0.00000 0.00000 -0.00001 2.05051 A48 1.90745 0.00000 0.00003 0.00000 0.00003 1.90748 A49 1.80980 0.00000 0.00000 0.00004 0.00003 1.80983 A50 1.87664 0.00001 -0.00002 -0.00001 -0.00004 1.87660 A51 1.89142 0.00001 -0.00004 0.00001 -0.00002 1.89140 A52 1.87705 0.00000 -0.00003 -0.00003 -0.00006 1.87699 A53 1.96402 -0.00001 -0.00002 -0.00002 -0.00003 1.96398 A54 1.89456 0.00000 0.00002 0.00002 0.00004 1.89460 A55 1.89415 0.00000 0.00005 0.00000 0.00005 1.89420 A56 1.94099 0.00000 0.00001 0.00002 0.00003 1.94101 A57 1.96194 0.00001 0.00002 0.00000 0.00002 1.96196 A58 1.84959 0.00000 0.00011 -0.00001 0.00010 1.84969 A59 1.95197 0.00001 -0.00006 0.00002 -0.00003 1.95193 A60 1.87301 0.00000 -0.00001 -0.00002 -0.00003 1.87298 A61 1.87696 -0.00001 -0.00002 -0.00002 -0.00004 1.87693 A62 1.94993 0.00000 -0.00003 0.00002 -0.00001 1.94992 A63 1.80755 0.00004 -0.00001 0.00005 0.00004 1.80759 A64 1.99526 -0.00001 0.00008 0.00000 0.00008 1.99534 A65 1.91522 -0.00001 0.00004 0.00000 0.00004 1.91526 A66 1.90076 -0.00002 -0.00002 -0.00003 -0.00005 1.90071 A67 1.92634 0.00000 -0.00004 0.00002 -0.00002 1.92632 A68 1.91588 0.00000 -0.00005 -0.00002 -0.00007 1.91581 A69 2.03639 0.00000 -0.00002 -0.00001 -0.00003 2.03636 A70 2.09388 0.00000 0.00002 -0.00001 0.00000 2.09388 A71 1.86268 0.00000 0.00000 -0.00002 -0.00001 1.86266 A72 1.89099 0.00000 -0.00006 0.00002 -0.00004 1.89095 A73 1.98308 0.00000 0.00000 -0.00004 -0.00004 1.98304 A74 2.13987 0.00000 0.00000 0.00003 0.00004 2.13990 A75 1.36079 0.00000 0.00001 -0.00006 -0.00005 1.36074 A76 2.15993 0.00000 0.00000 0.00000 0.00001 2.15994 A77 2.38517 0.00001 -0.00001 -0.00023 -0.00024 2.38492 A78 2.02158 0.00000 0.00004 0.00000 0.00004 2.02163 A79 1.83378 0.00000 -0.00001 0.00001 0.00000 1.83378 A80 1.92111 0.00000 0.00004 0.00001 0.00005 1.92117 A81 1.92653 0.00001 0.00005 0.00001 0.00006 1.92658 A82 1.93784 0.00000 -0.00002 -0.00002 -0.00005 1.93780 A83 1.93735 0.00000 0.00004 0.00001 0.00004 1.93739 A84 1.45240 0.00000 -0.00058 0.00011 -0.00047 1.45193 A85 1.90652 -0.00001 -0.00009 -0.00001 -0.00010 1.90641 A86 2.66876 0.00000 0.00010 0.00007 0.00017 2.66893 A87 1.48575 0.00001 0.00059 -0.00015 0.00044 1.48618 A88 1.88318 0.00000 -0.00002 -0.00003 -0.00005 1.88313 A89 1.93405 0.00000 -0.00002 0.00000 -0.00002 1.93403 A90 1.94120 -0.00001 -0.00001 0.00001 0.00001 1.94120 A91 1.91011 0.00000 -0.00001 0.00000 -0.00001 1.91010 A92 1.92703 0.00000 0.00005 -0.00001 0.00005 1.92708 A93 1.86855 0.00000 0.00001 0.00002 0.00003 1.86858 A94 1.93821 0.00000 0.00002 0.00002 0.00003 1.93824 A95 1.94575 0.00000 -0.00002 0.00000 -0.00003 1.94572 A96 1.85127 -0.00001 0.00001 -0.00003 -0.00002 1.85125 A97 1.82299 0.00000 -0.00002 0.00002 0.00000 1.82299 A98 1.94202 0.00000 -0.00001 0.00003 0.00001 1.94203 A99 1.96595 0.00000 0.00003 -0.00003 0.00000 1.96595 A100 1.92681 0.00000 0.00002 -0.00001 0.00001 1.92682 A101 1.89600 0.00000 0.00000 -0.00001 -0.00001 1.89599 A102 1.96245 0.00000 0.00003 0.00001 0.00004 1.96249 A103 1.89076 0.00000 -0.00001 0.00000 -0.00001 1.89075 A104 1.92139 -0.00001 -0.00004 0.00000 -0.00004 1.92134 A105 1.86390 0.00000 0.00000 0.00000 0.00000 1.86390 A106 1.92128 0.00000 -0.00002 -0.00003 -0.00005 1.92123 A107 1.90205 0.00000 0.00002 -0.00002 0.00000 1.90205 A108 1.91859 0.00000 -0.00004 0.00002 -0.00001 1.91858 A109 1.88195 0.00000 0.00001 0.00001 0.00003 1.88198 A110 1.92818 0.00000 0.00004 0.00000 0.00004 1.92823 A111 1.91123 0.00000 -0.00001 0.00000 0.00000 1.91122 A112 1.89153 0.00001 0.00004 0.00002 0.00006 1.89159 A113 1.92255 0.00000 0.00000 -0.00002 -0.00002 1.92253 A114 1.92987 0.00000 0.00004 0.00002 0.00006 1.92993 A115 1.84569 0.00000 -0.00005 -0.00002 -0.00007 1.84561 A116 1.93451 0.00000 -0.00006 0.00000 -0.00006 1.93445 A117 1.93750 0.00000 0.00002 0.00001 0.00003 1.93753 A118 1.99202 0.00000 -0.00003 0.00000 -0.00003 1.99199 A119 1.90223 -0.00001 0.00000 -0.00002 -0.00002 1.90221 A120 1.85995 0.00000 0.00001 0.00000 0.00001 1.85997 A121 1.85751 0.00000 -0.00003 -0.00001 -0.00004 1.85747 A122 2.07502 0.00000 -0.00001 0.00002 0.00001 2.07502 A123 2.13719 0.00000 0.00001 -0.00001 0.00000 2.13719 A124 2.12257 0.00000 -0.00013 -0.00020 -0.00032 2.12224 A125 2.06998 -0.00001 -0.00001 0.00000 -0.00001 2.06997 A126 1.84921 0.00000 0.00025 0.00030 0.00055 1.84976 A127 2.15189 -0.00001 0.00002 -0.00001 0.00001 2.15190 A128 1.93932 0.00000 0.00001 0.00001 0.00002 1.93934 A129 1.94885 -0.00001 -0.00002 -0.00001 -0.00003 1.94882 A130 1.83308 0.00000 -0.00001 0.00000 -0.00001 1.83307 A131 1.92829 0.00000 0.00001 0.00000 0.00001 1.92830 A132 1.90557 0.00000 0.00001 -0.00001 0.00000 1.90557 A133 1.90584 0.00000 0.00001 0.00001 0.00001 1.90585 A134 0.61454 0.00000 0.00004 -0.00007 -0.00004 0.61450 A135 1.45141 0.00000 0.00005 -0.00019 -0.00014 1.45127 A136 1.70893 0.00000 -0.00004 -0.00028 -0.00032 1.70861 A137 1.26673 0.00000 0.00004 -0.00030 -0.00025 1.26648 A138 1.48535 0.00000 -0.00004 -0.00041 -0.00045 1.48491 A139 1.39075 0.00000 0.00002 -0.00030 -0.00028 1.39047 A140 1.54862 0.00000 -0.00006 -0.00042 -0.00048 1.54814 D1 0.02996 0.00001 -0.00003 0.00010 0.00007 0.03003 D2 -3.13115 0.00000 0.00003 0.00005 0.00007 -3.13107 D3 3.06563 0.00002 -0.00009 0.00010 0.00001 3.06564 D4 -0.09548 0.00001 -0.00003 0.00005 0.00001 -0.09547 D5 0.41341 -0.00001 0.00001 -0.00008 -0.00007 0.41334 D6 -2.63232 -0.00002 0.00004 -0.00007 -0.00003 -2.63235 D7 2.18150 0.00000 -0.00028 -0.00007 -0.00035 2.18115 D8 -0.99003 -0.00001 -0.00032 -0.00010 -0.00042 -0.99045 D9 -1.05400 0.00001 -0.00032 -0.00008 -0.00039 -1.05439 D10 2.05766 0.00000 -0.00036 -0.00010 -0.00046 2.05720 D11 2.99999 -0.00001 -0.00008 0.00004 -0.00005 2.99995 D12 0.96805 0.00000 -0.00008 0.00005 -0.00003 0.96801 D13 -1.04220 0.00000 -0.00006 0.00003 -0.00004 -1.04224 D14 0.94757 0.00000 -0.00011 0.00006 -0.00005 0.94752 D15 -1.08438 0.00001 -0.00010 0.00007 -0.00003 -1.08441 D16 -3.09463 0.00001 -0.00009 0.00005 -0.00004 -3.09467 D17 -1.11700 -0.00002 -0.00013 0.00007 -0.00006 -1.11706 D18 3.13424 -0.00001 -0.00013 0.00008 -0.00005 3.13419 D19 1.12400 -0.00002 -0.00011 0.00006 -0.00005 1.12394 D20 -0.88207 0.00001 0.00007 0.00000 0.00006 -0.88200 D21 -2.98809 0.00001 0.00008 0.00000 0.00008 -2.98801 D22 1.26181 0.00001 0.00004 -0.00001 0.00002 1.26183 D23 -1.52612 -0.00001 -0.00026 -0.00012 -0.00037 -1.52649 D24 0.64994 -0.00001 -0.00034 -0.00009 -0.00043 0.64952 D25 2.63383 -0.00001 -0.00029 -0.00009 -0.00039 2.63344 D26 -0.51352 -0.00001 0.00010 -0.00004 0.00005 -0.51347 D27 1.57177 0.00000 0.00012 0.00000 0.00012 1.57189 D28 -2.64766 0.00000 0.00013 -0.00002 0.00011 -2.64755 D29 1.51588 -0.00001 0.00015 -0.00006 0.00009 1.51597 D30 -2.68201 0.00000 0.00017 -0.00002 0.00015 -2.68186 D31 -0.61826 0.00000 0.00018 -0.00003 0.00014 -0.61811 D32 -2.72895 -0.00001 0.00010 -0.00004 0.00006 -2.72889 D33 -0.64366 0.00000 0.00013 -0.00001 0.00012 -0.64353 D34 1.42010 0.00000 0.00013 -0.00002 0.00012 1.42021 D35 -1.50092 0.00000 0.00027 0.00001 0.00029 -1.50064 D36 0.73335 0.00000 0.00030 0.00000 0.00030 0.73365 D37 2.77315 -0.00001 0.00024 0.00001 0.00025 2.77340 D38 0.04385 0.00000 -0.00002 -0.00004 -0.00006 0.04379 D39 -3.07827 0.00001 -0.00008 0.00002 -0.00006 -3.07833 D40 -2.03727 -0.00001 -0.00008 -0.00006 -0.00014 -2.03741 D41 1.12379 0.00000 -0.00014 0.00000 -0.00014 1.12365 D42 2.12162 -0.00001 -0.00008 -0.00006 -0.00013 2.12149 D43 -1.00050 0.00000 -0.00013 0.00000 -0.00013 -1.00063 D44 -2.86319 0.00000 -0.00047 -0.00007 -0.00054 -2.86374 D45 1.29461 0.00000 -0.00044 -0.00006 -0.00050 1.29411 D46 -0.81775 0.00000 -0.00043 -0.00008 -0.00051 -0.81826 D47 2.74605 0.00001 0.00020 0.00003 0.00023 2.74628 D48 -1.47159 0.00001 0.00021 0.00002 0.00023 -1.47136 D49 0.68938 0.00000 0.00023 -0.00001 0.00022 0.68960 D50 -0.11374 0.00000 0.00032 -0.00008 0.00024 -0.11350 D51 3.05794 0.00001 0.00036 -0.00006 0.00031 3.05824 D52 -0.75630 0.00000 0.00011 -0.00009 0.00002 -0.75629 D53 1.37875 0.00000 0.00010 -0.00009 0.00001 1.37876 D54 -2.82890 0.00000 0.00008 -0.00008 0.00000 -2.82890 D55 3.13902 0.00000 0.00014 -0.00006 0.00008 3.13910 D56 1.00910 0.00000 0.00006 -0.00006 0.00000 1.00910 D57 -1.09524 0.00001 0.00017 -0.00003 0.00013 -1.09511 D58 1.02765 0.00000 0.00012 -0.00006 0.00006 1.02770 D59 -1.10227 0.00000 0.00005 -0.00007 -0.00002 -1.10230 D60 3.07657 0.00001 0.00015 -0.00004 0.00011 3.07668 D61 -1.08492 -0.00001 0.00014 -0.00003 0.00011 -1.08481 D62 3.06835 -0.00001 0.00006 -0.00004 0.00003 3.06837 D63 0.96400 0.00000 0.00017 0.00000 0.00016 0.96417 D64 0.67942 0.00000 0.00000 0.00001 0.00001 0.67943 D65 -1.42691 0.00000 -0.00003 0.00000 -0.00003 -1.42694 D66 2.79628 0.00001 0.00001 0.00002 0.00003 2.79631 D67 2.38585 0.00001 -0.00003 0.00028 0.00026 2.38610 D68 -0.78161 0.00001 0.00005 0.00024 0.00029 -0.78131 D69 1.63184 0.00001 0.00004 -0.00007 -0.00003 1.63181 D70 -1.81962 0.00000 0.00000 0.00031 0.00031 -1.81932 D71 1.29611 0.00000 0.00008 0.00027 0.00034 1.29645 D72 -2.57363 0.00000 0.00007 -0.00005 0.00002 -2.57361 D73 0.26419 0.00000 -0.00004 0.00029 0.00025 0.26443 D74 -2.90327 -0.00001 0.00003 0.00025 0.00028 -2.90298 D75 -0.48982 0.00000 0.00003 -0.00007 -0.00004 -0.48986 D76 0.99521 0.00000 -0.00003 0.00000 -0.00003 0.99519 D77 -1.04974 0.00000 -0.00002 -0.00001 -0.00003 -1.04976 D78 3.08987 0.00000 0.00000 0.00000 0.00000 3.08988 D79 -1.08839 0.00000 -0.00007 0.00001 -0.00006 -1.08845 D80 -3.13334 0.00000 -0.00005 0.00000 -0.00006 -3.13340 D81 1.00627 0.00000 -0.00004 0.00001 -0.00003 1.00624 D82 3.01876 0.00000 -0.00004 0.00004 0.00001 3.01877 D83 0.97381 0.00000 -0.00002 0.00003 0.00001 0.97382 D84 -1.16976 0.00000 -0.00001 0.00004 0.00004 -1.16973 D85 0.42017 0.00001 0.00003 0.00002 0.00005 0.42022 D86 -1.63893 0.00000 0.00001 0.00003 0.00004 -1.63889 D87 2.69065 -0.00001 0.00001 -0.00001 0.00001 2.69066 D88 1.19791 -0.00001 -0.00006 -0.00003 -0.00009 1.19782 D89 -3.03101 -0.00001 -0.00006 -0.00001 -0.00008 -3.03109 D90 -1.01187 0.00000 -0.00004 0.00000 -0.00004 -1.01191 D91 0.61711 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-0.00019 0.00007 -0.00012 0.54565 D110 2.55758 0.00001 -0.00017 0.00010 -0.00007 2.55751 D111 -1.61484 0.00000 -0.00026 0.00009 -0.00017 -1.61501 D112 -1.30895 0.00000 -0.00006 -0.00002 -0.00008 -1.30903 D113 2.81213 -0.00001 -0.00003 -0.00002 -0.00005 2.81208 D114 0.76114 0.00000 0.00002 0.00000 0.00002 0.76116 D115 2.26073 0.00000 0.00007 -0.00006 0.00001 2.26073 D116 -2.01092 0.00000 0.00003 -0.00009 -0.00006 -2.01098 D117 0.13710 0.00000 0.00009 -0.00008 0.00001 0.13711 D118 3.01987 0.00000 0.00000 0.00006 0.00007 3.01994 D119 -0.09552 0.00000 -0.00008 0.00011 0.00003 -0.09549 D120 2.69960 0.00000 0.00001 -0.00012 -0.00012 2.69948 D121 1.27212 0.00000 0.00003 0.00015 0.00018 1.27229 D122 1.36687 0.00000 0.00005 0.00024 0.00029 1.36715 D123 -1.39788 0.00000 0.00002 -0.00025 -0.00023 -1.39811 D124 -2.82536 0.00000 0.00004 0.00002 0.00006 -2.82530 D125 -2.73061 0.00000 0.00006 0.00011 0.00017 -2.73044 D126 -3.01579 0.00000 -0.00087 -0.00024 -0.00111 -3.01690 D127 -0.92826 0.00000 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D145 -3.14022 0.00000 -0.00010 -0.00006 -0.00015 -3.14037 D146 1.04167 0.00000 -0.00006 -0.00005 -0.00011 1.04156 D147 1.07579 0.00000 0.00008 -0.00002 0.00006 1.07585 D148 -0.99889 0.00000 0.00013 0.00001 0.00014 -0.99875 D149 -3.08772 -0.00001 0.00006 0.00001 0.00007 -3.08765 D150 -1.55072 0.00000 -0.00023 -0.00011 -0.00034 -1.55106 D151 1.54198 0.00000 -0.00026 -0.00005 -0.00031 1.54167 D152 0.80710 0.00000 0.00004 0.00018 0.00022 0.80732 D153 0.53937 0.00000 -0.00023 -0.00014 -0.00036 0.53901 D154 -2.65112 0.00000 -0.00025 -0.00008 -0.00033 -2.65145 D155 2.89719 0.00000 0.00004 0.00015 0.00019 2.89738 D156 2.61731 0.00000 -0.00020 -0.00013 -0.00034 2.61697 D157 -0.57318 0.00000 -0.00023 -0.00007 -0.00030 -0.57349 D158 -1.30806 0.00000 0.00006 0.00016 0.00022 -1.30784 D159 2.93045 0.00000 -0.00003 0.00007 0.00004 2.93049 D160 0.85955 0.00000 -0.00004 0.00008 0.00004 0.85960 D161 -1.19955 0.00000 -0.00006 0.00008 0.00002 -1.19952 D162 0.90537 0.00000 0.00000 0.00004 0.00004 0.90540 D163 -1.16553 0.00000 -0.00001 0.00005 0.00004 -1.16549 D164 3.05856 0.00000 -0.00002 0.00004 0.00002 3.05857 D165 -1.24049 0.00000 -0.00003 0.00009 0.00006 -1.24043 D166 2.97180 0.00000 -0.00003 0.00010 0.00007 2.97187 D167 0.91270 0.00000 -0.00005 0.00010 0.00005 0.91275 D168 -0.97691 0.00000 -0.00001 0.00002 0.00001 -0.97690 D169 -3.07136 0.00000 -0.00001 -0.00001 -0.00002 -3.07138 D170 1.10193 -0.00001 0.00001 -0.00004 -0.00003 1.10190 D171 -2.85283 0.00000 0.00004 -0.00009 -0.00005 -2.85287 D172 -0.74304 0.00000 0.00006 -0.00007 -0.00001 -0.74305 D173 1.29731 0.00000 0.00004 -0.00005 0.00000 1.29731 D174 -0.96714 0.00000 -0.00005 -0.00008 -0.00012 -0.96726 D175 1.09346 0.00000 -0.00003 -0.00009 -0.00012 1.09334 D176 -3.09503 0.00000 -0.00006 -0.00008 -0.00013 -3.09517 D177 1.10695 0.00000 -0.00004 -0.00009 -0.00013 1.10682 D178 -3.11564 0.00000 -0.00002 -0.00010 -0.00013 -3.11577 D179 -1.02094 0.00000 -0.00005 -0.00009 -0.00014 -1.02108 D180 3.13921 0.00000 -0.00007 -0.00009 -0.00015 3.13905 D181 -1.08338 0.00000 -0.00005 -0.00010 -0.00015 -1.08354 D182 1.01131 -0.00001 -0.00007 -0.00009 -0.00017 1.01114 D183 -0.73046 0.00000 -0.00003 0.00016 0.00013 -0.73033 D184 1.42576 0.00000 -0.00002 0.00016 0.00014 1.42590 D185 -2.80843 0.00000 -0.00005 0.00016 0.00012 -2.80831 D186 -1.02078 0.00000 0.00005 0.00006 0.00011 -1.02066 D187 1.01952 0.00000 0.00007 0.00006 0.00013 1.01965 D188 3.11885 0.00000 -0.00002 0.00005 0.00003 3.11888 D189 -3.09373 0.00000 0.00004 0.00009 0.00013 -3.09360 D190 -1.05344 0.00000 0.00005 0.00009 0.00015 -1.05329 D191 1.04590 0.00000 -0.00003 0.00008 0.00004 1.04594 D192 1.10141 0.00000 0.00001 0.00008 0.00009 1.10150 D193 -3.14148 0.00000 0.00003 0.00008 0.00011 -3.14137 D194 -1.04214 -0.00001 -0.00006 0.00006 0.00000 -1.04214 D195 -0.74900 0.00000 0.00016 -0.00004 0.00013 -0.74888 D196 -2.87278 0.00000 0.00019 -0.00002 0.00017 -2.87261 D197 1.34011 0.00000 0.00016 -0.00004 0.00012 1.34023 D198 -0.14757 0.00000 0.00014 0.00014 0.00028 -0.14728 D199 3.04102 0.00000 0.00016 0.00009 0.00025 3.04127 D200 -2.61368 0.00000 0.00004 0.00008 0.00012 -2.61356 D201 -1.70023 0.00000 -0.00004 -0.00027 -0.00031 -1.70054 D202 -2.01517 0.00000 -0.00004 -0.00022 -0.00027 -2.01544 D203 -2.31901 0.00000 -0.00007 -0.00021 -0.00028 -2.31929 D204 0.74314 0.00000 0.00012 -0.00009 0.00003 0.74318 D205 0.42820 0.00000 0.00012 -0.00004 0.00008 0.42827 D206 0.12436 0.00000 0.00009 -0.00003 0.00006 0.12442 D207 -1.07631 0.00000 0.00004 0.00005 0.00009 -1.07622 D208 1.08523 0.00000 0.00005 0.00005 0.00010 1.08533 D209 -3.13452 0.00000 0.00004 0.00005 0.00009 -3.13443 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-4.333531D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:47:55 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730854 -0.042212 1.679420 2 6 0 -3.338154 -1.461663 -0.154665 3 6 0 -4.488822 -0.777109 -0.913346 4 6 0 -4.673755 0.695889 -0.511973 5 6 0 -4.247630 0.930145 0.919411 6 1 0 -5.406388 -1.299094 -0.617365 7 1 0 -4.048317 1.317729 -1.174591 8 1 0 -4.383001 1.919145 1.349913 9 1 0 -3.322833 -2.531629 -0.352343 10 8 0 -3.498264 -1.328184 1.254267 11 8 0 -2.059650 -0.893226 -0.445849 12 8 0 -4.352288 -0.968484 -2.306869 13 1 0 -3.771558 -0.276274 -2.672091 14 8 0 -6.048288 1.000895 -0.715338 15 1 0 -6.161248 1.964164 -0.719152 16 6 0 -3.213023 0.194981 3.075436 17 8 0 -3.681457 -0.517962 4.088683 18 8 0 -2.335977 1.026678 3.262867 19 6 0 -4.788622 -1.435760 3.916621 20 1 0 -5.573921 -0.985085 3.304692 21 1 0 -4.435748 -2.362464 3.462014 22 1 0 -5.159781 -1.620796 4.923675 23 6 0 -0.380287 -0.260262 -1.933688 24 6 0 0.948306 -1.057572 -0.042726 25 6 0 0.960334 -2.351060 -0.860858 26 6 0 -0.497414 -2.681257 -1.274563 27 6 0 -1.333284 -1.402859 -1.574321 28 1 0 0.231768 -0.554668 -2.796795 29 1 0 1.327871 -3.152431 -0.207325 30 1 0 -0.424386 -3.250816 -2.210446 31 1 0 -2.021121 -1.596683 -2.397970 32 1 0 0.274173 -1.223460 0.808385 33 8 0 0.466555 0.053254 -0.821561 34 8 0 2.148979 -0.661914 0.557771 35 8 0 1.747844 -2.244263 -2.033439 36 1 0 2.664313 -2.479751 -1.779900 37 8 0 -1.179158 -3.411362 -0.267529 38 1 0 -0.854118 -4.325208 -0.280036 39 6 0 -1.178895 0.979353 -2.333938 40 8 0 -0.701935 2.117654 -1.810594 41 8 0 -2.136857 0.928501 -3.079839 42 6 0 -1.324714 3.339720 -2.282252 43 1 0 -0.728927 4.144715 -1.853966 44 1 0 -1.303362 3.374287 -3.372691 45 1 0 -2.361282 3.395120 -1.940620 46 6 0 3.749994 1.137814 0.303488 47 6 0 5.185963 0.104469 1.901202 48 6 0 4.860480 -1.289468 1.347092 49 6 0 4.422163 -1.192809 -0.119050 50 6 0 3.242630 -0.222754 -0.252873 51 1 0 4.621334 1.439457 -0.287945 52 1 0 4.034896 -1.711037 1.925527 53 1 0 5.256169 -0.793776 -0.716482 54 1 0 2.932229 -0.124672 -1.296466 55 1 0 5.291643 0.079815 2.989650 56 8 0 4.124128 1.016941 1.669089 57 8 0 6.391138 0.501835 1.277737 58 1 0 6.774995 1.241794 1.775089 59 8 0 5.948626 -2.188673 1.471431 60 1 0 6.750456 -1.689380 1.231974 61 8 0 4.064528 -2.480693 -0.603805 62 1 0 4.742079 -3.098099 -0.271899 63 6 0 2.659825 2.206782 0.230076 64 8 0 2.551120 2.946757 -0.884641 65 8 0 1.855985 2.379251 1.122384 66 6 0 3.515653 2.912384 -1.953541 67 1 0 4.500342 3.238099 -1.606346 68 1 0 3.579196 1.919766 -2.408099 69 1 0 3.143838 3.621834 -2.692575 70 19 0 -0.606467 1.562616 1.278382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386715 0.0581884 0.0566730 Leave Link 202 at Thu Oct 23 00:47:55 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.2568831917 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= 70 NActive= 70 NUniq= 70 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 00:47:55 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:47:56 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:47:57 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.chk" B after Tr= -0.000023 -0.000007 -0.000060 Rot= 1.000000 -0.000001 -0.000006 -0.000005 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 00:47:58 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143664002 DIIS: error= 1.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143664002 IErMin= 1 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.29D-04 OVMax= 1.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 E= -2772.00143761661 Delta-E= -0.000000976592 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00143761661 IErMin= 2 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=2.24D-05 DE=-9.77D-07 OVMax= 4.75D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.50D-07 CP: 1.00D+00 1.07D+00 E= -2772.00143761912 Delta-E= -0.000000002508 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00143761912 IErMin= 2 ErrMin= 1.94D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.618D+00 0.428D+00 Coeff: -0.466D-01 0.618D+00 0.428D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=2.14D-05 DE=-2.51D-09 OVMax= 4.47D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.08D+00 5.05D-01 E= -2772.00143763077 Delta-E= -0.000000011651 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00143763077 IErMin= 4 ErrMin= 6.92D-07 ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.203D+00 0.238D+00 0.576D+00 Coeff: -0.172D-01 0.203D+00 0.238D+00 0.576D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=5.90D-06 DE=-1.17D-08 OVMax= 1.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 1.09D+00 5.44D-01 6.52D-01 E= -2772.00143763158 Delta-E= -0.000000000811 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00143763158 IErMin= 5 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.575D-01 0.992D-01 0.349D+00 0.500D+00 Coeff: -0.539D-02 0.575D-01 0.992D-01 0.349D+00 0.500D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.79D-06 DE=-8.11D-10 OVMax= 3.48D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.09D+00 5.56D-01 7.40D-01 6.57D-01 E= -2772.00143763166 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00143763166 IErMin= 6 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-03 0.327D-02 0.233D-01 0.114D+00 0.277D+00 0.583D+00 Coeff: -0.632D-03 0.327D-02 0.233D-01 0.114D+00 0.277D+00 0.583D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=7.15D-07 DE=-7.64D-11 OVMax= 9.94D-07 SCF Done: E(RB3LYP) = -2772.00143763 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0072 KE= 2.752220824969D+03 PE=-1.846674707268D+04 EE= 6.949267926884D+03 Leave Link 502 at Thu Oct 23 00:49:38 2014, MaxMem= 1048576000 cpu: 799.4 (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 00:49:38 2014, MaxMem= 1048576000 cpu: 3.6 (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 00:49:39 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 00:50:33 2014, MaxMem= 1048576000 cpu: 437.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69589908D+00 1.21314294D+00-9.31248746D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001693 0.000005683 -0.000005013 2 6 0.000016652 0.000004573 -0.000018163 3 6 -0.000006055 -0.000000828 0.000000869 4 6 0.000012118 -0.000002394 -0.000005197 5 6 -0.000001920 -0.000002795 -0.000006295 6 1 0.000000197 0.000000011 -0.000000843 7 1 -0.000000726 -0.000004468 -0.000006743 8 1 -0.000001775 0.000002222 -0.000006203 9 1 -0.000000695 0.000000271 0.000002175 10 8 0.000005465 -0.000005323 0.000009448 11 8 -0.000014417 -0.000002872 -0.000003781 12 8 0.000009224 0.000000077 -0.000003317 13 1 -0.000000908 -0.000005424 -0.000003957 14 8 -0.000007644 -0.000000193 -0.000009924 15 1 0.000001136 -0.000001589 -0.000006679 16 6 -0.000008216 0.000010878 -0.000000259 17 8 -0.000003492 0.000015463 0.000000754 18 8 -0.000012374 -0.000004479 0.000007948 19 6 -0.000003381 -0.000000278 -0.000005899 20 1 -0.000002858 0.000006335 -0.000002327 21 1 -0.000003208 0.000005669 -0.000001444 22 1 -0.000001955 0.000006960 -0.000001834 23 6 0.000006795 0.000005721 0.000007931 24 6 0.000009408 0.000004234 0.000009672 25 6 -0.000002636 -0.000009552 -0.000002155 26 6 0.000005107 0.000004013 0.000001814 27 6 -0.000001633 -0.000007350 0.000011374 28 1 0.000000552 -0.000005335 0.000001096 29 1 0.000002673 0.000002759 0.000008439 30 1 0.000002337 -0.000002452 0.000003054 31 1 0.000001296 -0.000002847 0.000001604 32 1 -0.000002486 0.000001312 0.000001475 33 8 -0.000002992 -0.000004607 -0.000010923 34 8 0.000004163 -0.000004643 -0.000010980 35 8 0.000006004 -0.000002626 0.000012451 36 1 0.000002047 -0.000000567 0.000002065 37 8 -0.000003614 0.000000782 0.000003199 38 1 0.000000211 0.000000715 0.000005964 39 6 -0.000006959 0.000000102 -0.000005122 40 8 0.000000793 0.000003934 -0.000018263 41 8 0.000007358 -0.000005454 -0.000003458 42 6 -0.000001183 -0.000008176 0.000004363 43 1 0.000000609 -0.000001944 -0.000008249 44 1 0.000007656 -0.000006557 -0.000008016 45 1 -0.000001071 -0.000001206 -0.000015616 46 6 0.000000707 0.000011799 0.000005982 47 6 -0.000008763 0.000002383 -0.000000887 48 6 -0.000003728 0.000007258 0.000010008 49 6 0.000002002 -0.000002871 0.000001158 50 6 -0.000015609 -0.000004228 0.000011573 51 1 0.000000265 -0.000002057 0.000000947 52 1 -0.000001167 0.000004383 0.000007043 53 1 0.000001180 -0.000000282 0.000006077 54 1 0.000002823 -0.000001570 0.000003002 55 1 -0.000002904 0.000005252 0.000003336 56 8 0.000002134 0.000002222 0.000001891 57 8 0.000003174 0.000001127 0.000005527 58 1 -0.000003040 0.000003027 0.000003149 59 8 0.000001616 0.000001319 0.000001861 60 1 -0.000001333 0.000002007 0.000010583 61 8 -0.000000597 0.000000509 0.000006664 62 1 -0.000000224 -0.000001180 0.000010155 63 6 0.000009162 -0.000006039 -0.000002236 64 8 -0.000011232 -0.000004399 -0.000005744 65 8 0.000001129 0.000005166 -0.000005167 66 6 0.000004971 -0.000000045 0.000001667 67 1 0.000001515 -0.000003693 -0.000002296 68 1 0.000000280 -0.000003832 0.000000272 69 1 0.000002843 -0.000001680 -0.000001489 70 19 0.000006887 -0.000002328 0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018263 RMS 0.000005791 Leave Link 716 at Thu Oct 23 00:50:33 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 0.000099379 RMS 0.000007623 Search for a local minimum. Step number 46 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76231D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -6.70D-08 DEPred=-4.33D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 4.72D-03 DXMaxT set to 6.56D-01 ITU= 0 0 0 0 0 0 0 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 0 0 0 0 -1 1 1 1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00129 0.00221 0.00251 0.00355 Eigenvalues --- 0.00411 0.00522 0.00609 0.00663 0.00710 Eigenvalues --- 0.00842 0.00959 0.01194 0.01354 0.01391 Eigenvalues --- 0.01434 0.01482 0.01532 0.01575 0.01598 Eigenvalues --- 0.01604 0.01688 0.01736 0.01789 0.01906 Eigenvalues --- 0.02060 0.02118 0.02177 0.02333 0.02399 Eigenvalues --- 0.02588 0.02747 0.02988 0.03029 0.03198 Eigenvalues --- 0.03498 0.03584 0.03684 0.03832 0.04051 Eigenvalues --- 0.04143 0.04253 0.04465 0.04530 0.04648 Eigenvalues --- 0.04708 0.04835 0.04896 0.05021 0.05027 Eigenvalues --- 0.05106 0.05212 0.05352 0.05377 0.05569 Eigenvalues --- 0.05641 0.05746 0.05891 0.05965 0.06084 Eigenvalues --- 0.06339 0.06515 0.06595 0.06750 0.06962 Eigenvalues --- 0.06999 0.07118 0.07142 0.07379 0.07509 Eigenvalues --- 0.07577 0.07775 0.07916 0.08069 0.08817 Eigenvalues --- 0.08971 0.09249 0.09354 0.09839 0.10092 Eigenvalues --- 0.10164 0.10304 0.10378 0.10815 0.10843 Eigenvalues --- 0.10853 0.11286 0.11410 0.12413 0.13272 Eigenvalues --- 0.13469 0.14049 0.15183 0.15351 0.15506 Eigenvalues --- 0.15832 0.15911 0.15962 0.16000 0.16001 Eigenvalues --- 0.16007 0.16015 0.16030 0.16041 0.16059 Eigenvalues --- 0.16156 0.16225 0.16324 0.16702 0.17263 Eigenvalues --- 0.17468 0.17806 0.18349 0.19047 0.19445 Eigenvalues --- 0.19557 0.19895 0.20246 0.20576 0.20594 Eigenvalues --- 0.21260 0.21887 0.22850 0.23083 0.23232 Eigenvalues --- 0.23805 0.24258 0.24866 0.25109 0.25451 Eigenvalues --- 0.25926 0.26069 0.26670 0.26799 0.27026 Eigenvalues --- 0.27408 0.27431 0.28454 0.28768 0.30213 Eigenvalues --- 0.31120 0.31223 0.31294 0.31310 0.31483 Eigenvalues --- 0.31590 0.31622 0.31699 0.31796 0.31816 Eigenvalues --- 0.31829 0.31987 0.32060 0.32105 0.32597 Eigenvalues --- 0.32778 0.33720 0.33880 0.34009 0.34050 Eigenvalues --- 0.34111 0.34143 0.34150 0.34205 0.34402 Eigenvalues --- 0.34406 0.34446 0.34802 0.36712 0.37617 Eigenvalues --- 0.38727 0.40095 0.40829 0.41843 0.42090 Eigenvalues --- 0.42534 0.43035 0.43480 0.43747 0.43928 Eigenvalues --- 0.43990 0.44428 0.44859 0.45267 0.45504 Eigenvalues --- 0.45930 0.46513 0.47811 0.51169 0.54411 Eigenvalues --- 0.54781 0.55512 0.56700 0.57432 0.57656 Eigenvalues --- 0.57751 0.58102 0.58142 0.58268 0.63373 Eigenvalues --- 0.80374 0.97902 1.00198 6.17780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.41061117D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.86D-07 SmlDif= 1.00D-05 RMS Error= 0.9440349241D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.29239 -0.05348 -0.49915 0.20885 0.05139 Iteration 1 RMS(Cart)= 0.00023718 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 1.45D-03 DCOld= 1.00D+10 DXMaxT= 6.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52839 0.00000 -0.00001 0.00000 -0.00001 2.52838 R2 2.59697 0.00001 0.00003 -0.00001 0.00002 2.59699 R3 2.84921 0.00001 0.00001 0.00000 0.00001 2.84922 R4 2.90812 0.00000 0.00000 0.00000 0.00000 2.90812 R5 2.05637 0.00000 0.00000 0.00000 0.00000 2.05636 R6 2.69148 0.00002 0.00002 0.00002 0.00004 2.69151 R7 2.70071 -0.00001 -0.00004 -0.00002 -0.00006 2.70065 R8 2.90614 0.00000 0.00000 -0.00001 -0.00001 2.90613 R9 2.07182 0.00000 0.00000 0.00000 0.00000 2.07181 R10 2.67059 0.00000 0.00001 0.00000 0.00000 2.67059 R11 2.85675 0.00000 0.00001 -0.00001 0.00000 2.85675 R12 2.08464 0.00000 -0.00001 0.00000 -0.00001 2.08462 R13 2.68828 0.00001 0.00002 0.00001 0.00003 2.68831 R14 2.05431 0.00000 0.00000 0.00000 0.00001 2.05432 R15 2.71278 0.00001 -0.00007 0.00000 -0.00007 2.71271 R16 1.84167 0.00000 0.00000 0.00000 0.00000 1.84168 R17 1.83280 0.00000 0.00000 0.00000 0.00000 1.83280 R18 2.50300 0.00000 0.00000 0.00000 -0.00001 2.50300 R19 2.31139 -0.00001 -0.00001 0.00000 -0.00001 2.31138 R20 2.73702 0.00000 0.00001 0.00000 0.00001 2.73703 R21 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R22 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05811 R24 2.89250 0.00001 -0.00001 0.00000 -0.00001 2.89249 R25 2.07547 0.00000 0.00001 0.00000 0.00001 2.07547 R26 2.70717 0.00000 0.00000 -0.00001 -0.00001 2.70716 R27 2.88740 0.00000 0.00001 0.00001 0.00002 2.88742 R28 2.89233 -0.00001 0.00001 0.00000 0.00001 2.89234 R29 2.07557 0.00000 0.00000 0.00000 0.00000 2.07558 R30 2.72055 0.00000 0.00001 0.00000 0.00001 2.72056 R31 2.64478 -0.00001 -0.00001 -0.00001 -0.00003 2.64475 R32 2.93073 0.00000 -0.00004 0.00001 -0.00003 2.93070 R33 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R34 2.67683 0.00000 -0.00001 0.00000 -0.00001 2.67682 R35 2.94144 0.00000 0.00004 0.00000 0.00003 2.94148 R36 2.07492 0.00000 -0.00001 0.00000 0.00000 2.07492 R37 2.68045 0.00000 0.00005 -0.00001 0.00004 2.68048 R38 2.06066 0.00000 0.00000 0.00000 0.00001 2.06066 R39 2.70309 -0.00001 -0.00007 0.00000 -0.00007 2.70302 R40 1.85121 0.00000 0.00000 0.00000 0.00000 1.85121 R41 1.83306 0.00000 0.00000 0.00000 0.00000 1.83306 R42 2.53330 0.00000 -0.00002 0.00000 -0.00002 2.53328 R43 2.29634 0.00000 0.00001 0.00000 0.00001 2.29635 R44 6.99881 0.00000 -0.00003 0.00034 0.00031 6.99912 R45 2.74092 -0.00001 -0.00004 -0.00001 -0.00005 2.74088 R46 5.93355 0.00000 0.00035 0.00079 0.00113 5.93468 R47 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R48 2.06206 0.00000 0.00001 0.00000 0.00001 2.06207 R49 2.06513 0.00000 0.00001 0.00000 0.00000 2.06513 R50 7.64162 0.00001 0.00028 0.00075 0.00103 7.64265 R51 2.93857 0.00000 0.00005 0.00000 0.00004 2.93861 R52 2.07011 0.00000 -0.00001 0.00000 -0.00001 2.07010 R53 2.68544 0.00000 0.00002 -0.00001 0.00001 2.68545 R54 2.88859 0.00000 -0.00001 0.00000 -0.00001 2.88859 R55 2.90061 0.00000 -0.00002 0.00000 -0.00002 2.90059 R56 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R57 2.68180 0.00000 0.00000 0.00000 0.00000 2.68180 R58 2.67185 0.00000 0.00000 0.00000 0.00000 2.67185 R59 2.89753 0.00000 0.00002 -0.00001 0.00001 2.89755 R60 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R61 2.67788 0.00000 0.00001 0.00000 0.00002 2.67789 R62 2.89703 0.00000 0.00000 0.00000 0.00000 2.89703 R63 2.08017 0.00000 0.00000 0.00000 0.00000 2.08017 R64 2.68683 0.00000 0.00001 0.00000 0.00000 2.68683 R65 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R66 1.83434 0.00000 0.00000 0.00000 0.00000 1.83434 R67 1.84145 0.00000 0.00000 0.00000 0.00000 1.84145 R68 1.84229 0.00000 0.00001 0.00000 0.00001 1.84230 R69 2.53672 0.00000 0.00000 0.00000 -0.00001 2.53672 R70 2.29282 0.00000 0.00000 0.00000 0.00000 2.29282 R71 6.59581 0.00000 0.00011 0.00015 0.00026 6.59607 R72 2.72150 0.00000 0.00001 0.00000 0.00000 2.72151 R73 4.91143 0.00000 -0.00006 0.00001 -0.00005 4.91138 R74 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 R75 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 R76 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A1 2.17693 -0.00001 0.00001 0.00000 0.00001 2.17694 A2 2.14631 0.00000 0.00007 -0.00002 0.00005 2.14636 A3 1.95576 0.00001 -0.00008 0.00001 -0.00006 1.95570 A4 1.93730 0.00001 -0.00002 0.00000 -0.00001 1.93728 A5 1.94115 -0.00001 0.00001 0.00001 0.00003 1.94118 A6 1.97308 -0.00001 -0.00003 0.00001 -0.00002 1.97306 A7 1.84776 0.00000 0.00000 -0.00002 -0.00002 1.84774 A8 1.91928 -0.00001 0.00003 0.00000 0.00002 1.91931 A9 1.83884 0.00004 0.00001 0.00000 0.00001 1.83884 A10 1.96851 0.00001 0.00001 -0.00001 0.00001 1.96852 A11 1.85553 0.00000 0.00003 0.00000 0.00003 1.85555 A12 1.93227 -0.00001 -0.00002 0.00000 -0.00003 1.93224 A13 1.85972 -0.00001 -0.00002 0.00001 -0.00001 1.85971 A14 1.98088 0.00001 0.00000 0.00000 -0.00001 1.98087 A15 1.85729 0.00000 0.00000 0.00000 0.00001 1.85730 A16 1.94083 0.00000 -0.00001 0.00001 0.00000 1.94084 A17 1.89123 0.00000 0.00003 -0.00001 0.00002 1.89125 A18 1.85901 0.00000 -0.00002 0.00000 -0.00002 1.85899 A19 1.89819 0.00001 0.00003 0.00001 0.00004 1.89823 A20 1.95465 -0.00001 -0.00002 -0.00001 -0.00003 1.95462 A21 1.91887 0.00000 -0.00001 0.00000 -0.00001 1.91886 A22 2.13424 0.00000 0.00001 0.00000 0.00001 2.13425 A23 2.07637 0.00000 -0.00001 0.00000 -0.00001 2.07637 A24 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A25 1.99628 0.00001 0.00000 0.00001 0.00001 1.99629 A26 2.06191 -0.00010 0.00004 -0.00001 0.00003 2.06194 A27 1.90807 0.00000 -0.00001 0.00000 0.00000 1.90807 A28 1.90291 0.00000 -0.00001 -0.00001 -0.00002 1.90289 A29 2.09689 -0.00001 -0.00001 0.00000 0.00000 2.09689 A30 2.08877 0.00002 0.00001 0.00000 0.00001 2.08878 A31 2.09713 -0.00001 0.00000 0.00000 -0.00001 2.09713 A32 2.11829 0.00000 -0.00001 -0.00001 -0.00002 2.11827 A33 1.93318 0.00000 0.00000 -0.00001 -0.00001 1.93318 A34 1.91830 0.00000 -0.00001 0.00001 -0.00001 1.91829 A35 1.83208 0.00000 -0.00001 -0.00001 -0.00002 1.83207 A36 1.92777 0.00000 0.00001 0.00000 0.00001 1.92778 A37 1.92084 0.00000 0.00001 0.00000 0.00001 1.92085 A38 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A39 1.90856 -0.00001 0.00000 -0.00002 -0.00002 1.90854 A40 1.92746 0.00001 0.00002 -0.00001 0.00001 1.92747 A41 1.91952 0.00001 0.00001 0.00003 0.00005 1.91957 A42 1.91699 0.00000 0.00000 0.00000 -0.00001 1.91698 A43 1.87852 0.00000 -0.00001 0.00000 -0.00002 1.87850 A44 1.91216 0.00000 -0.00002 0.00000 -0.00002 1.91215 A45 1.86648 0.00001 0.00000 0.00000 0.00000 1.86648 A46 1.94500 0.00000 0.00000 0.00001 0.00001 1.94501 A47 2.05051 -0.00001 -0.00003 0.00000 -0.00003 2.05048 A48 1.90748 0.00000 0.00000 0.00000 0.00000 1.90749 A49 1.80983 0.00000 0.00001 0.00000 0.00001 1.80985 A50 1.87660 0.00001 0.00002 -0.00001 0.00001 1.87661 A51 1.89140 0.00000 -0.00001 0.00000 -0.00001 1.89138 A52 1.87699 0.00000 -0.00004 0.00000 -0.00004 1.87694 A53 1.96398 -0.00001 -0.00002 -0.00001 -0.00002 1.96396 A54 1.89460 0.00000 0.00003 0.00001 0.00004 1.89464 A55 1.89420 0.00000 0.00003 0.00000 0.00003 1.89424 A56 1.94101 0.00000 0.00001 0.00000 0.00001 1.94102 A57 1.96196 0.00001 0.00001 0.00001 0.00002 1.96198 A58 1.84969 -0.00001 0.00006 -0.00002 0.00004 1.84973 A59 1.95193 0.00001 -0.00002 0.00001 -0.00001 1.95192 A60 1.87298 0.00000 -0.00001 0.00000 -0.00001 1.87297 A61 1.87693 -0.00001 -0.00003 0.00000 -0.00002 1.87690 A62 1.94992 0.00000 -0.00001 0.00000 -0.00001 1.94990 A63 1.80759 0.00004 0.00002 -0.00001 0.00001 1.80760 A64 1.99534 -0.00001 0.00005 0.00001 0.00005 1.99539 A65 1.91526 -0.00001 0.00001 -0.00001 0.00000 1.91527 A66 1.90071 -0.00001 -0.00002 -0.00001 -0.00002 1.90068 A67 1.92632 -0.00001 -0.00002 0.00000 -0.00001 1.92630 A68 1.91581 0.00001 -0.00004 0.00001 -0.00003 1.91578 A69 2.03636 0.00000 -0.00001 0.00001 0.00000 2.03635 A70 2.09388 -0.00001 0.00002 -0.00001 0.00001 2.09389 A71 1.86266 0.00001 0.00001 0.00002 0.00004 1.86270 A72 1.89095 0.00000 -0.00002 0.00001 -0.00002 1.89094 A73 1.98304 0.00000 -0.00001 -0.00002 -0.00003 1.98301 A74 2.13990 0.00000 0.00001 0.00001 0.00002 2.13992 A75 1.36074 0.00000 -0.00001 -0.00002 -0.00003 1.36071 A76 2.15994 0.00000 0.00000 0.00001 0.00001 2.15994 A77 2.38492 0.00001 -0.00013 -0.00019 -0.00032 2.38460 A78 2.02163 0.00000 0.00002 0.00000 0.00002 2.02164 A79 1.83378 0.00000 0.00001 0.00002 0.00003 1.83381 A80 1.92117 0.00000 0.00003 -0.00002 0.00001 1.92118 A81 1.92658 0.00000 0.00002 0.00000 0.00003 1.92661 A82 1.93780 0.00000 -0.00002 -0.00002 -0.00004 1.93776 A83 1.93739 0.00000 0.00001 0.00001 0.00002 1.93742 A84 1.45193 0.00000 -0.00004 0.00005 0.00001 1.45193 A85 1.90641 0.00000 -0.00006 0.00001 -0.00005 1.90637 A86 2.66893 -0.00001 0.00006 0.00001 0.00007 2.66900 A87 1.48618 0.00001 0.00006 -0.00005 0.00001 1.48619 A88 1.88313 0.00000 -0.00002 -0.00001 -0.00003 1.88310 A89 1.93403 0.00000 0.00001 -0.00001 0.00000 1.93403 A90 1.94120 0.00000 -0.00003 0.00002 -0.00002 1.94119 A91 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A92 1.92708 0.00000 0.00004 0.00000 0.00004 1.92712 A93 1.86858 0.00000 0.00000 0.00001 0.00001 1.86858 A94 1.93824 0.00000 0.00002 -0.00001 0.00001 1.93825 A95 1.94572 0.00000 -0.00002 0.00002 0.00001 1.94573 A96 1.85125 0.00000 0.00001 -0.00001 0.00000 1.85125 A97 1.82299 0.00000 -0.00001 0.00000 -0.00002 1.82297 A98 1.94203 0.00000 0.00000 -0.00001 -0.00001 1.94202 A99 1.96595 0.00000 0.00000 0.00002 0.00002 1.96597 A100 1.92682 0.00000 0.00001 0.00000 0.00001 1.92683 A101 1.89599 0.00000 0.00000 -0.00001 -0.00001 1.89598 A102 1.96249 0.00000 0.00003 -0.00001 0.00002 1.96251 A103 1.89075 0.00000 0.00000 0.00001 0.00001 1.89077 A104 1.92134 0.00000 -0.00003 -0.00001 -0.00004 1.92130 A105 1.86390 0.00000 -0.00001 0.00001 0.00001 1.86390 A106 1.92123 0.00000 -0.00001 -0.00001 -0.00001 1.92122 A107 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A108 1.91858 0.00000 -0.00003 0.00000 -0.00003 1.91855 A109 1.88198 0.00000 0.00001 0.00001 0.00002 1.88200 A110 1.92823 0.00000 0.00002 -0.00001 0.00001 1.92824 A111 1.91122 0.00000 0.00000 0.00001 0.00001 1.91123 A112 1.89159 0.00000 0.00002 0.00002 0.00005 1.89164 A113 1.92253 0.00000 0.00001 -0.00002 -0.00001 1.92252 A114 1.92993 0.00000 0.00002 0.00000 0.00003 1.92996 A115 1.84561 0.00000 -0.00002 0.00000 -0.00001 1.84560 A116 1.93445 0.00000 -0.00004 0.00000 -0.00005 1.93440 A117 1.93753 0.00000 0.00001 -0.00001 0.00000 1.93753 A118 1.99199 0.00000 0.00000 0.00000 0.00000 1.99200 A119 1.90221 0.00000 0.00000 -0.00001 -0.00001 1.90220 A120 1.85997 0.00000 0.00000 0.00002 0.00001 1.85998 A121 1.85747 0.00000 -0.00003 0.00001 -0.00001 1.85745 A122 2.07502 0.00000 0.00001 0.00001 0.00002 2.07504 A123 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A124 2.12224 0.00000 0.00003 -0.00009 -0.00006 2.12218 A125 2.06997 -0.00001 -0.00001 -0.00001 -0.00002 2.06995 A126 1.84976 0.00000 0.00001 0.00014 0.00015 1.84991 A127 2.15190 -0.00001 -0.00001 0.00000 -0.00001 2.15188 A128 1.93934 0.00000 0.00001 0.00001 0.00002 1.93936 A129 1.94882 0.00000 -0.00003 -0.00001 -0.00003 1.94879 A130 1.83307 0.00000 0.00000 0.00000 -0.00001 1.83306 A131 1.92830 0.00000 0.00001 0.00000 0.00000 1.92831 A132 1.90557 0.00000 0.00000 -0.00001 0.00000 1.90556 A133 1.90585 0.00000 0.00001 0.00000 0.00002 1.90587 A134 0.61450 0.00000 -0.00002 -0.00006 -0.00008 0.61442 A135 1.45127 0.00000 0.00001 -0.00011 -0.00010 1.45117 A136 1.70861 0.00000 -0.00001 -0.00016 -0.00018 1.70843 A137 1.26648 0.00000 -0.00004 -0.00018 -0.00022 1.26625 A138 1.48491 0.00000 -0.00005 -0.00023 -0.00029 1.48462 A139 1.39047 0.00000 -0.00005 -0.00019 -0.00024 1.39023 A140 1.54814 0.00000 -0.00004 -0.00024 -0.00028 1.54786 D1 0.03003 0.00001 0.00004 0.00001 0.00005 0.03009 D2 -3.13107 0.00000 0.00003 -0.00001 0.00002 -3.13106 D3 3.06564 0.00002 0.00003 0.00002 0.00005 3.06569 D4 -0.09547 0.00001 0.00001 0.00000 0.00001 -0.09545 D5 0.41334 -0.00001 -0.00008 -0.00005 -0.00012 0.41322 D6 -2.63235 -0.00002 -0.00007 -0.00006 -0.00013 -2.63248 D7 2.18115 0.00000 -0.00022 0.00002 -0.00019 2.18095 D8 -0.99045 0.00000 -0.00025 0.00001 -0.00024 -0.99069 D9 -1.05439 0.00001 -0.00023 0.00003 -0.00019 -1.05458 D10 2.05720 0.00001 -0.00027 0.00002 -0.00024 2.05695 D11 2.99995 -0.00001 -0.00003 -0.00003 -0.00006 2.99989 D12 0.96801 0.00000 -0.00003 -0.00004 -0.00007 0.96794 D13 -1.04224 0.00000 -0.00004 -0.00005 -0.00008 -1.04232 D14 0.94752 0.00000 -0.00002 -0.00002 -0.00004 0.94748 D15 -1.08441 0.00001 -0.00002 -0.00003 -0.00005 -1.08446 D16 -3.09467 0.00001 -0.00003 -0.00003 -0.00006 -3.09473 D17 -1.11706 -0.00002 -0.00002 -0.00003 -0.00006 -1.11711 D18 3.13419 -0.00002 -0.00002 -0.00004 -0.00006 3.13413 D19 1.12394 -0.00002 -0.00003 -0.00004 -0.00008 1.12386 D20 -0.88200 0.00001 0.00007 0.00004 0.00011 -0.88189 D21 -2.98801 0.00001 0.00008 0.00005 0.00013 -2.98788 D22 1.26183 0.00001 0.00005 0.00006 0.00011 1.26194 D23 -1.52649 0.00000 -0.00014 -0.00001 -0.00016 -1.52665 D24 0.64952 -0.00001 -0.00016 -0.00001 -0.00017 0.64935 D25 2.63344 0.00000 -0.00015 -0.00003 -0.00018 2.63326 D26 -0.51347 -0.00001 -0.00001 -0.00001 -0.00002 -0.51349 D27 1.57189 0.00000 0.00004 0.00001 0.00004 1.57193 D28 -2.64755 0.00000 0.00004 -0.00001 0.00003 -2.64752 D29 1.51597 -0.00001 0.00002 -0.00001 0.00001 1.51598 D30 -2.68186 0.00000 0.00007 0.00001 0.00007 -2.68178 D31 -0.61811 0.00000 0.00006 0.00000 0.00006 -0.61805 D32 -2.72889 -0.00001 0.00001 0.00000 0.00001 -2.72888 D33 -0.64353 0.00000 0.00006 0.00002 0.00008 -0.64346 D34 1.42021 0.00000 0.00006 0.00001 0.00006 1.42028 D35 -1.50064 0.00000 0.00009 0.00014 0.00023 -1.50041 D36 0.73365 0.00000 0.00009 0.00012 0.00021 0.73386 D37 2.77340 0.00000 0.00007 0.00014 0.00020 2.77360 D38 0.04379 0.00000 0.00000 0.00002 0.00002 0.04381 D39 -3.07833 0.00001 0.00002 0.00004 0.00005 -3.07828 D40 -2.03741 0.00000 -0.00005 0.00001 -0.00003 -2.03745 D41 1.12365 0.00000 -0.00003 0.00003 0.00000 1.12365 D42 2.12149 0.00000 -0.00005 0.00002 -0.00003 2.12146 D43 -1.00063 0.00000 -0.00003 0.00004 0.00001 -1.00062 D44 -2.86374 0.00000 -0.00012 -0.00007 -0.00019 -2.86393 D45 1.29411 0.00000 -0.00009 -0.00008 -0.00016 1.29394 D46 -0.81826 0.00000 -0.00010 -0.00008 -0.00019 -0.81845 D47 2.74628 0.00000 0.00012 0.00000 0.00012 2.74640 D48 -1.47136 0.00000 0.00013 -0.00001 0.00012 -1.47124 D49 0.68960 -0.00001 0.00012 0.00001 0.00013 0.68972 D50 -0.11350 0.00000 0.00016 0.00000 0.00016 -0.11334 D51 3.05824 0.00000 0.00019 0.00001 0.00021 3.05845 D52 -0.75629 0.00000 -0.00005 -0.00015 -0.00019 -0.75648 D53 1.37876 0.00000 -0.00005 -0.00014 -0.00019 1.37857 D54 -2.82890 0.00000 -0.00006 -0.00014 -0.00020 -2.82910 D55 3.13910 0.00000 0.00007 -0.00004 0.00003 3.13913 D56 1.00910 0.00000 0.00001 -0.00004 -0.00003 1.00907 D57 -1.09511 0.00000 0.00008 -0.00005 0.00003 -1.09508 D58 1.02770 0.00000 0.00006 -0.00002 0.00004 1.02775 D59 -1.10230 0.00000 0.00000 -0.00002 -0.00001 -1.10231 D60 3.07668 0.00001 0.00008 -0.00003 0.00005 3.07673 D61 -1.08481 0.00000 0.00006 -0.00003 0.00003 -1.08478 D62 3.06837 0.00000 0.00001 -0.00003 -0.00003 3.06835 D63 0.96417 0.00000 0.00008 -0.00005 0.00003 0.96420 D64 0.67943 -0.00001 -0.00001 -0.00002 -0.00004 0.67939 D65 -1.42694 0.00000 -0.00003 0.00001 -0.00002 -1.42696 D66 2.79631 0.00001 0.00000 0.00001 0.00002 2.79633 D67 2.38610 0.00001 0.00016 0.00023 0.00039 2.38650 D68 -0.78131 0.00001 0.00013 0.00023 0.00036 -0.78095 D69 1.63181 0.00001 -0.00004 -0.00002 -0.00006 1.63175 D70 -1.81932 0.00000 0.00017 0.00022 0.00039 -1.81893 D71 1.29645 0.00000 0.00013 0.00023 0.00036 1.29681 D72 -2.57361 0.00001 -0.00004 -0.00003 -0.00006 -2.57367 D73 0.26443 0.00000 0.00015 0.00022 0.00036 0.26480 D74 -2.90298 0.00000 0.00011 0.00022 0.00033 -2.90265 D75 -0.48986 0.00000 -0.00006 -0.00003 -0.00009 -0.48995 D76 0.99519 0.00000 -0.00002 0.00003 0.00001 0.99520 D77 -1.04976 0.00000 -0.00002 0.00002 0.00000 -1.04977 D78 3.08988 0.00000 0.00001 0.00003 0.00003 3.08991 D79 -1.08845 0.00000 -0.00002 0.00002 0.00001 -1.08844 D80 -3.13340 0.00000 -0.00002 0.00002 -0.00001 -3.13341 D81 1.00624 0.00000 0.00000 0.00002 0.00003 1.00627 D82 3.01877 0.00000 -0.00002 0.00003 0.00001 3.01878 D83 0.97382 0.00000 -0.00003 0.00002 0.00000 0.97381 D84 -1.16973 0.00000 0.00000 0.00003 0.00003 -1.16970 D85 0.42022 0.00001 0.00003 0.00002 0.00005 0.42027 D86 -1.63889 0.00000 0.00003 0.00002 0.00005 -1.63884 D87 2.69066 -0.00001 0.00001 0.00002 0.00003 2.69069 D88 1.19782 -0.00001 0.00002 0.00001 0.00003 1.19785 D89 -3.03109 0.00000 0.00002 0.00001 0.00002 -3.03107 D90 -1.01191 0.00000 0.00002 0.00001 0.00003 -1.01187 D91 0.61713 -0.00001 0.00000 -0.00006 -0.00006 0.61707 D92 2.65801 -0.00001 0.00003 -0.00007 -0.00004 2.65797 D93 -1.49638 0.00000 0.00004 -0.00008 -0.00004 -1.49642 D94 2.65074 0.00000 -0.00004 -0.00006 -0.00010 2.65064 D95 -1.59157 0.00000 -0.00001 -0.00007 -0.00008 -1.59165 D96 0.53723 0.00000 0.00000 -0.00008 -0.00008 0.53715 D97 -1.52063 0.00000 0.00001 -0.00006 -0.00005 -1.52068 D98 0.52025 0.00000 0.00003 -0.00006 -0.00003 0.52022 D99 2.64905 0.00000 0.00005 -0.00007 -0.00003 2.64902 D100 1.52773 0.00000 0.00008 -0.00003 0.00005 1.52779 D101 -2.66238 0.00000 0.00008 -0.00003 0.00005 -2.66234 D102 -0.57944 0.00000 0.00014 -0.00002 0.00012 -0.57933 D103 -1.61031 -0.00002 -0.00004 0.00007 0.00003 -1.61029 D104 0.40155 0.00001 -0.00001 0.00006 0.00005 0.40160 D105 2.51221 0.00000 -0.00006 0.00007 0.00001 2.51221 D106 2.64594 -0.00002 -0.00012 0.00009 -0.00003 2.64592 D107 -1.62539 0.00001 -0.00008 0.00008 0.00000 -1.62538 D108 0.48528 0.00000 -0.00013 0.00009 -0.00005 0.48523 D109 0.54565 -0.00002 -0.00008 0.00009 0.00001 0.54566 D110 2.55751 0.00001 -0.00004 0.00008 0.00004 2.55755 D111 -1.61501 0.00000 -0.00010 0.00009 -0.00001 -1.61503 D112 -1.30903 0.00000 -0.00001 0.00000 -0.00001 -1.30904 D113 2.81208 0.00000 0.00000 -0.00002 -0.00002 2.81207 D114 0.76116 0.00000 0.00004 -0.00003 0.00002 0.76118 D115 2.26073 0.00000 0.00000 -0.00004 -0.00005 2.26069 D116 -2.01098 0.00000 -0.00001 -0.00004 -0.00004 -2.01102 D117 0.13711 0.00000 0.00002 -0.00006 -0.00003 0.13708 D118 3.01994 0.00000 -0.00001 -0.00001 -0.00002 3.01992 D119 -0.09549 0.00000 0.00003 -0.00002 0.00001 -0.09547 D120 2.69948 0.00000 -0.00009 -0.00010 -0.00020 2.69928 D121 1.27229 0.00000 0.00001 0.00006 0.00007 1.27237 D122 1.36715 0.00000 -0.00003 0.00011 0.00009 1.36724 D123 -1.39811 0.00000 -0.00015 -0.00021 -0.00036 -1.39847 D124 -2.82530 0.00000 -0.00005 -0.00004 -0.00009 -2.82539 D125 -2.73044 0.00000 -0.00009 0.00001 -0.00007 -2.73052 D126 -3.01690 0.00000 -0.00030 -0.00020 -0.00050 -3.01740 D127 -0.92940 0.00000 -0.00030 -0.00022 -0.00052 -0.92992 D128 1.17645 0.00000 -0.00033 -0.00022 -0.00056 1.17589 D129 -2.58990 0.00000 -0.00015 -0.00006 -0.00021 -2.59011 D130 -0.97095 0.00000 -0.00005 0.00002 -0.00003 -0.97099 D131 -0.74525 0.00000 -0.00010 0.00003 -0.00007 -0.74532 D132 -0.42450 0.00000 -0.00022 0.00002 -0.00020 -0.42470 D133 1.19445 0.00000 -0.00013 0.00010 -0.00003 1.19442 D134 1.42015 0.00000 -0.00017 0.00011 -0.00007 1.42009 D135 1.74088 0.00000 -0.00016 -0.00007 -0.00023 1.74065 D136 -2.92336 0.00000 -0.00006 0.00001 -0.00006 -2.92341 D137 -2.69766 0.00000 -0.00011 0.00002 -0.00009 -2.69775 D138 3.08791 0.00000 0.00003 -0.00005 -0.00002 3.08789 D139 1.02682 0.00000 0.00002 -0.00004 -0.00002 1.02680 D140 -1.07443 0.00000 0.00004 -0.00003 0.00001 -1.07441 D141 0.99710 0.00000 0.00003 -0.00003 0.00000 0.99709 D142 -1.06400 0.00000 0.00002 -0.00002 0.00000 -1.06400 D143 3.11794 0.00000 0.00005 -0.00002 0.00003 3.11797 D144 -1.07928 0.00000 0.00005 -0.00005 0.00000 -1.07928 D145 -3.14037 0.00000 0.00004 -0.00004 0.00000 -3.14038 D146 1.04156 0.00000 0.00006 -0.00003 0.00003 1.04159 D147 1.07585 0.00000 -0.00001 -0.00001 -0.00002 1.07583 D148 -0.99875 0.00000 0.00001 0.00001 0.00002 -0.99874 D149 -3.08765 -0.00001 -0.00004 0.00001 -0.00004 -3.08768 D150 -1.55106 0.00000 -0.00014 -0.00001 -0.00016 -1.55122 D151 1.54167 0.00000 -0.00017 0.00001 -0.00016 1.54151 D152 0.80732 0.00000 -0.00007 0.00012 0.00006 0.80737 D153 0.53901 0.00000 -0.00016 -0.00002 -0.00018 0.53882 D154 -2.65145 0.00000 -0.00019 0.00000 -0.00019 -2.65163 D155 2.89738 0.00000 -0.00009 0.00012 0.00003 2.89741 D156 2.61697 0.00000 -0.00014 -0.00002 -0.00016 2.61681 D157 -0.57349 0.00000 -0.00017 0.00000 -0.00016 -0.57365 D158 -1.30784 0.00000 -0.00006 0.00012 0.00005 -1.30779 D159 2.93049 0.00000 0.00002 -0.00004 -0.00002 2.93048 D160 0.85960 0.00000 0.00001 -0.00005 -0.00003 0.85956 D161 -1.19952 0.00000 0.00001 -0.00006 -0.00005 -1.19957 D162 0.90540 0.00000 0.00004 -0.00004 0.00000 0.90540 D163 -1.16549 0.00000 0.00003 -0.00005 -0.00002 -1.16551 D164 3.05857 0.00000 0.00002 -0.00006 -0.00004 3.05854 D165 -1.24043 0.00000 0.00004 -0.00007 -0.00003 -1.24045 D166 2.97187 0.00000 0.00003 -0.00008 -0.00005 2.97182 D167 0.91275 0.00000 0.00002 -0.00009 -0.00006 0.91268 D168 -0.97690 0.00000 -0.00001 0.00004 0.00003 -0.97687 D169 -3.07138 0.00000 -0.00002 0.00004 0.00003 -3.07135 D170 1.10190 0.00000 -0.00001 0.00005 0.00004 1.10194 D171 -2.85287 0.00000 -0.00003 0.00000 -0.00003 -2.85290 D172 -0.74305 0.00000 0.00000 -0.00003 -0.00003 -0.74308 D173 1.29731 0.00000 -0.00001 -0.00003 -0.00005 1.29726 D174 -0.96726 0.00000 -0.00004 0.00002 -0.00002 -0.96729 D175 1.09334 0.00000 -0.00003 0.00002 -0.00001 1.09333 D176 -3.09517 0.00000 -0.00005 0.00004 -0.00002 -3.09518 D177 1.10682 0.00000 -0.00004 0.00002 -0.00002 1.10680 D178 -3.11577 0.00000 -0.00002 0.00002 0.00000 -3.11577 D179 -1.02108 0.00000 -0.00004 0.00004 -0.00001 -1.02109 D180 3.13905 0.00000 -0.00006 0.00003 -0.00002 3.13903 D181 -1.08354 0.00000 -0.00005 0.00004 -0.00001 -1.08354 D182 1.01114 0.00000 -0.00007 0.00005 -0.00002 1.01113 D183 -0.73033 0.00000 0.00010 0.00003 0.00013 -0.73019 D184 1.42590 0.00000 0.00011 0.00002 0.00013 1.42603 D185 -2.80831 0.00000 0.00009 0.00003 0.00012 -2.80819 D186 -1.02066 0.00000 -0.00003 0.00000 -0.00003 -1.02069 D187 1.01965 0.00000 -0.00001 0.00002 0.00001 1.01966 D188 3.11888 0.00000 -0.00007 0.00001 -0.00005 3.11883 D189 -3.09360 0.00000 -0.00003 0.00000 -0.00003 -3.09364 D190 -1.05329 0.00000 -0.00001 0.00002 0.00001 -1.05328 D191 1.04594 0.00000 -0.00007 0.00001 -0.00006 1.04589 D192 1.10150 0.00000 -0.00005 -0.00001 -0.00006 1.10144 D193 -3.14137 0.00000 -0.00003 0.00001 -0.00002 -3.14139 D194 -1.04214 0.00000 -0.00009 0.00001 -0.00008 -1.04222 D195 -0.74888 0.00000 0.00013 -0.00001 0.00012 -0.74876 D196 -2.87261 0.00000 0.00013 0.00001 0.00014 -2.87247 D197 1.34023 0.00000 0.00010 0.00000 0.00011 1.34033 D198 -0.14728 0.00000 0.00005 0.00003 0.00007 -0.14721 D199 3.04127 0.00000 0.00007 0.00001 0.00008 3.04135 D200 -2.61356 0.00000 -0.00003 -0.00001 -0.00003 -2.61359 D201 -1.70054 0.00000 0.00003 -0.00014 -0.00012 -1.70065 D202 -2.01544 0.00000 0.00004 -0.00011 -0.00007 -2.01551 D203 -2.31929 0.00000 0.00005 -0.00009 -0.00004 -2.31933 D204 0.74318 0.00000 0.00009 -0.00006 0.00003 0.74321 D205 0.42827 0.00000 0.00010 -0.00003 0.00008 0.42835 D206 0.12442 0.00000 0.00011 -0.00001 0.00011 0.12453 D207 -1.07622 0.00000 0.00019 0.00007 0.00026 -1.07596 D208 1.08533 0.00000 0.00019 0.00007 0.00026 1.08559 D209 -3.13443 0.00000 0.00019 0.00007 0.00026 -3.13418 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.861496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.338 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3743 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5077 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5389 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0882 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4243 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4292 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5379 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4132 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5117 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1031 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4226 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4355 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9746 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9699 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3245 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2231 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4484 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0928 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0909 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0891 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5306 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0983 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4326 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5279 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5306 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0983 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4397 -DE/DX = 0.0 ! ! R31 R(24,34) 1.3996 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5509 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0974 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4165 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5565 -DE/DX = 0.0 ! ! R36 R(26,30) 1.098 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4184 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0905 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4304 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9796 -DE/DX = 0.0 ! ! R41 R(37,38) 0.97 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3406 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2152 -DE/DX = 0.0 ! ! R44 R(39,70) 3.7036 -DE/DX = 0.0 ! ! R45 R(40,42) 1.4504 -DE/DX = 0.0 ! ! R46 R(40,70) 3.1399 -DE/DX = 0.0 ! ! R47 R(42,43) 1.0892 -DE/DX = 0.0 ! ! R48 R(42,44) 1.0912 -DE/DX = 0.0 ! ! R49 R(42,45) 1.0928 -DE/DX = 0.0 ! ! R50 R(42,70) 4.0438 -DE/DX = 0.0 ! ! R51 R(46,50) 1.555 -DE/DX = 0.0 ! ! R52 R(46,51) 1.0955 -DE/DX = 0.0 ! ! R53 R(46,56) 1.4211 -DE/DX = 0.0 ! ! R54 R(46,63) 1.5286 -DE/DX = 0.0 ! ! R55 R(47,48) 1.5349 -DE/DX = 0.0 ! ! R56 R(47,55) 1.0938 -DE/DX = 0.0 ! ! R57 R(47,56) 1.4191 -DE/DX = 0.0 ! ! R58 R(47,57) 1.4139 -DE/DX = 0.0 ! ! R59 R(48,49) 1.5333 -DE/DX = 0.0 ! ! R60 R(48,52) 1.0927 -DE/DX = 0.0 ! ! R61 R(48,59) 1.4171 -DE/DX = 0.0 ! ! R62 R(49,50) 1.533 -DE/DX = 0.0 ! ! R63 R(49,53) 1.1008 -DE/DX = 0.0 ! ! R64 R(49,61) 1.4218 -DE/DX = 0.0 ! ! R65 R(50,54) 1.0932 -DE/DX = 0.0 ! ! R66 R(57,58) 0.9707 -DE/DX = 0.0 ! ! R67 R(59,60) 0.9745 -DE/DX = 0.0 ! ! R68 R(61,62) 0.9749 -DE/DX = 0.0 ! ! R69 R(63,64) 1.3424 -DE/DX = 0.0 ! ! R70 R(63,65) 1.2133 -DE/DX = 0.0 ! ! R71 R(63,70) 3.4904 -DE/DX = 0.0 ! ! R72 R(64,66) 1.4402 -DE/DX = 0.0 ! ! R73 R(65,70) 2.599 -DE/DX = 0.0 ! ! R74 R(66,67) 1.0937 -DE/DX = 0.0 ! ! R75 R(66,68) 1.0936 -DE/DX = 0.0 ! ! R76 R(66,69) 1.0898 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.7289 -DE/DX = 0.0 ! ! A2 A(5,1,16) 122.9747 -DE/DX = 0.0 ! ! A3 A(10,1,16) 112.057 -DE/DX = 0.0 ! ! A4 A(3,2,9) 110.9991 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.2198 -DE/DX = 0.0 ! ! A6 A(3,2,11) 113.0493 -DE/DX = 0.0 ! ! A7 A(9,2,10) 105.8687 -DE/DX = 0.0 ! ! A8 A(9,2,11) 109.9669 -DE/DX = 0.0 ! ! A9 A(10,2,11) 105.3576 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7874 -DE/DX = 0.0 ! ! A11 A(2,3,6) 106.3139 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.7109 -DE/DX = 0.0 ! ! A13 A(4,3,6) 106.5543 -DE/DX = 0.0 ! ! A14 A(4,3,12) 113.4958 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.4148 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.2015 -DE/DX = 0.0 ! ! A17 A(3,4,7) 108.3593 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.5136 -DE/DX = 0.0 ! ! A19 A(5,4,7) 108.7582 -DE/DX = 0.0 ! ! A20 A(5,4,14) 111.993 -DE/DX = 0.0 ! ! A21 A(7,4,14) 109.943 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.283 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.9675 -DE/DX = 0.0 ! ! A24 A(4,5,8) 118.7403 -DE/DX = 0.0 ! ! A25 A(1,10,2) 114.3785 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.1389 -DE/DX = -0.0001 ! ! A27 A(3,12,13) 109.3244 -DE/DX = 0.0 ! ! A28 A(4,14,15) 109.0287 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.1429 -DE/DX = 0.0 ! ! A30 A(1,16,18) 119.6779 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.1568 -DE/DX = 0.0 ! ! A32 A(16,17,19) 121.3692 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.7632 -DE/DX = 0.0 ! ! A34 A(17,19,21) 109.9105 -DE/DX = 0.0 ! ! A35 A(17,19,22) 104.9705 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.4528 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.056 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.5641 -DE/DX = 0.0 ! ! A39 A(27,23,28) 109.3522 -DE/DX = 0.0 ! ! A40 A(27,23,33) 110.4353 -DE/DX = 0.0 ! ! A41 A(27,23,39) 109.9804 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.8352 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.6311 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.5588 -DE/DX = 0.0 ! ! A45 A(25,24,32) 106.9414 -DE/DX = 0.0 ! ! A46 A(25,24,33) 111.4405 -DE/DX = 0.0 ! ! A47 A(25,24,34) 117.4853 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.2908 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.6959 -DE/DX = 0.0 ! ! A50 A(33,24,34) 107.5215 -DE/DX = 0.0 ! ! A51 A(24,25,26) 108.369 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.5434 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.528 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.5527 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.5298 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.212 -DE/DX = 0.0 ! ! A57 A(25,26,27) 112.4121 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.9796 -DE/DX = 0.0 ! ! A59 A(25,26,37) 111.8375 -DE/DX = 0.0 ! ! A60 A(27,26,30) 107.3136 -DE/DX = 0.0 ! ! A61 A(27,26,37) 107.5399 -DE/DX = 0.0 ! ! A62 A(30,26,37) 111.722 -DE/DX = 0.0 ! ! A63 A(11,27,23) 103.5672 -DE/DX = 0.0 ! ! A64 A(11,27,26) 114.3245 -DE/DX = 0.0 ! ! A65 A(11,27,31) 109.7365 -DE/DX = 0.0 ! ! A66 A(23,27,26) 108.9024 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.3699 -DE/DX = 0.0 ! ! A68 A(26,27,31) 109.7677 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.6748 -DE/DX = 0.0 ! ! A70 A(24,34,50) 119.9708 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.7228 -DE/DX = 0.0 ! ! A72 A(26,37,38) 108.3436 -DE/DX = 0.0 ! ! A73 A(23,39,40) 113.6197 -DE/DX = 0.0 ! ! A74 A(23,39,41) 122.6073 -DE/DX = 0.0 ! ! A75 A(23,39,70) 77.9648 -DE/DX = 0.0 ! ! A76 A(40,39,41) 123.7552 -DE/DX = 0.0 ! ! A77 A(41,39,70) 136.6461 -DE/DX = 0.0 ! ! A78 A(39,40,42) 115.8306 -DE/DX = 0.0 ! ! A79 A(40,42,43) 105.0681 -DE/DX = 0.0 ! ! A80 A(40,42,44) 110.0748 -DE/DX = 0.0 ! ! A81 A(40,42,45) 110.3851 -DE/DX = 0.0 ! ! A82 A(43,42,44) 111.0275 -DE/DX = 0.0 ! ! A83 A(43,42,45) 111.0045 -DE/DX = 0.0 ! ! A84 A(43,42,70) 83.1893 -DE/DX = 0.0 ! ! A85 A(44,42,45) 109.2295 -DE/DX = 0.0 ! ! A86 A(44,42,70) 152.9183 -DE/DX = 0.0 ! ! A87 A(45,42,70) 85.1521 -DE/DX = 0.0 ! ! A88 A(50,46,51) 107.8956 -DE/DX = 0.0 ! ! A89 A(50,46,56) 110.8116 -DE/DX = 0.0 ! ! A90 A(50,46,63) 111.2226 -DE/DX = 0.0 ! ! A91 A(51,46,56) 109.4407 -DE/DX = 0.0 ! ! A92 A(51,46,63) 110.4133 -DE/DX = 0.0 ! ! A93 A(56,46,63) 107.0616 -DE/DX = 0.0 ! ! A94 A(48,47,55) 111.0532 -DE/DX = 0.0 ! ! A95 A(48,47,56) 111.4817 -DE/DX = 0.0 ! ! A96 A(48,47,57) 106.0688 -DE/DX = 0.0 ! ! A97 A(55,47,56) 104.4498 -DE/DX = 0.0 ! ! A98 A(55,47,57) 111.2702 -DE/DX = 0.0 ! ! A99 A(56,47,57) 112.6405 -DE/DX = 0.0 ! ! A100 A(47,48,49) 110.3988 -DE/DX = 0.0 ! ! A101 A(47,48,52) 108.6321 -DE/DX = 0.0 ! ! A102 A(47,48,59) 112.4425 -DE/DX = 0.0 ! ! A103 A(49,48,52) 108.3322 -DE/DX = 0.0 ! ! A104 A(49,48,59) 110.0849 -DE/DX = 0.0 ! ! A105 A(52,48,59) 106.7934 -DE/DX = 0.0 ! ! A106 A(48,49,50) 110.0783 -DE/DX = 0.0 ! ! A107 A(48,49,53) 108.9793 -DE/DX = 0.0 ! ! A108 A(48,49,61) 109.9263 -DE/DX = 0.0 ! ! A109 A(50,49,53) 107.8296 -DE/DX = 0.0 ! ! A110 A(50,49,61) 110.4793 -DE/DX = 0.0 ! ! A111 A(53,49,61) 109.5051 -DE/DX = 0.0 ! ! A112 A(34,50,46) 108.3802 -DE/DX = 0.0 ! ! A113 A(34,50,49) 110.1529 -DE/DX = 0.0 ! ! A114 A(34,50,54) 110.5768 -DE/DX = 0.0 ! ! A115 A(46,50,49) 105.7457 -DE/DX = 0.0 ! ! A116 A(46,50,54) 110.8359 -DE/DX = 0.0 ! ! A117 A(49,50,54) 111.0125 -DE/DX = 0.0 ! ! A118 A(46,56,47) 114.1327 -DE/DX = 0.0 ! ! A119 A(47,57,58) 108.9887 -DE/DX = 0.0 ! ! A120 A(48,59,60) 106.5683 -DE/DX = 0.0 ! ! A121 A(49,61,62) 106.425 -DE/DX = 0.0 ! ! A122 A(46,63,64) 118.8901 -DE/DX = 0.0 ! ! A123 A(46,63,65) 122.4518 -DE/DX = 0.0 ! ! A124 A(46,63,70) 121.5956 -DE/DX = 0.0 ! ! A125 A(64,63,65) 118.6005 -DE/DX = 0.0 ! ! A126 A(64,63,70) 105.9836 -DE/DX = 0.0 ! ! A127 A(63,64,66) 123.2946 -DE/DX = 0.0 ! ! A128 A(64,66,67) 111.1158 -DE/DX = 0.0 ! ! A129 A(64,66,68) 111.659 -DE/DX = 0.0 ! ! A130 A(64,66,69) 105.0271 -DE/DX = 0.0 ! ! A131 A(67,66,68) 110.4836 -DE/DX = 0.0 ! ! A132 A(67,66,69) 109.1811 -DE/DX = 0.0 ! ! A133 A(68,66,69) 109.1974 -DE/DX = 0.0 ! ! A134 A(39,70,42) 35.2082 -DE/DX = 0.0 ! ! A135 A(39,70,63) 83.1518 -DE/DX = 0.0 ! ! A136 A(39,70,65) 97.8962 -DE/DX = 0.0 ! ! A137 A(40,70,63) 72.5638 -DE/DX = 0.0 ! ! A138 A(40,70,65) 85.0789 -DE/DX = 0.0 ! ! A139 A(42,70,63) 79.6681 -DE/DX = 0.0 ! ! A140 A(42,70,65) 88.7021 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 1.7207 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -179.3973 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 175.6482 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -5.4699 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 23.6826 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -150.8226 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 124.9705 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -56.7486 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -60.4122 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 117.8687 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 171.8844 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 55.4631 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -59.7159 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 54.2889 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -62.1323 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) -177.3113 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -64.0027 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 179.5761 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) 64.3971 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) -50.5351 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -171.2003 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 72.2978 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -87.4616 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) 37.2146 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 150.8853 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -29.4195 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 90.0627 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -151.6933 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 86.8586 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -153.6592 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) -35.4152 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -156.354 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -36.8718 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 81.3722 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -85.9801 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 42.035 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 158.9041 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 2.509 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) -176.3754 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -116.7352 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 64.3804 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 121.5526 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -57.3318 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -164.0802 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 74.147 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -46.8829 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 157.3504 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -84.3028 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 39.5109 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -6.503 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 175.2244 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -43.3321 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 78.9974 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -162.0843 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 179.8573 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 57.8171 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -62.7451 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 58.8831 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -63.1571 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 176.2807 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -62.155 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 175.8048 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 55.2426 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 38.9283 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -81.7578 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 160.217 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 136.7136 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -44.766 -DE/DX = 0.0 ! ! D69 D(27,23,39,70) 93.4957 -DE/DX = 0.0 ! ! D70 D(28,23,39,40) -104.2392 -DE/DX = 0.0 ! ! D71 D(28,23,39,41) 74.2812 -DE/DX = 0.0 ! ! D72 D(28,23,39,70) -147.4571 -DE/DX = 0.0 ! ! D73 D(33,23,39,40) 15.1509 -DE/DX = 0.0 ! ! D74 D(33,23,39,41) -166.3287 -DE/DX = 0.0 ! ! D75 D(33,23,39,70) -28.067 -DE/DX = 0.0 ! ! D76 D(32,24,25,26) 57.02 -DE/DX = 0.0 ! ! D77 D(32,24,25,29) -60.1471 -DE/DX = 0.0 ! ! D78 D(32,24,25,35) 177.0369 -DE/DX = 0.0 ! ! D79 D(33,24,25,26) -62.3634 -DE/DX = 0.0 ! ! D80 D(33,24,25,29) -179.5305 -DE/DX = 0.0 ! ! D81 D(33,24,25,35) 57.6535 -DE/DX = 0.0 ! ! D82 D(34,24,25,26) 172.9627 -DE/DX = 0.0 ! ! D83 D(34,24,25,29) 55.7957 -DE/DX = 0.0 ! ! D84 D(34,24,25,35) -67.0204 -DE/DX = 0.0 ! ! D85 D(25,24,33,23) 24.0768 -DE/DX = 0.0 ! ! D86 D(32,24,33,23) -93.9014 -DE/DX = 0.0 ! ! D87 D(34,24,33,23) 154.1632 -DE/DX = 0.0 ! ! D88 D(25,24,34,50) 68.63 -DE/DX = 0.0 ! ! D89 D(32,24,34,50) -173.6686 -DE/DX = 0.0 ! ! D90 D(33,24,34,50) -57.9779 -DE/DX = 0.0 ! ! D91 D(24,25,26,27) 35.3591 -DE/DX = 0.0 ! ! D92 D(24,25,26,30) 152.2926 -DE/DX = 0.0 ! ! D93 D(24,25,26,37) -85.7362 -DE/DX = 0.0 ! ! D94 D(29,25,26,27) 151.8762 -DE/DX = 0.0 ! ! D95 D(29,25,26,30) -91.1903 -DE/DX = 0.0 ! ! D96 D(29,25,26,37) 30.781 -DE/DX = 0.0 ! ! D97 D(35,25,26,27) -87.1256 -DE/DX = 0.0 ! ! D98 D(35,25,26,30) 29.8079 -DE/DX = 0.0 ! ! D99 D(35,25,26,37) 151.7791 -DE/DX = 0.0 ! ! D100 D(24,25,35,36) 87.5327 -DE/DX = 0.0 ! ! D101 D(26,25,35,36) -152.5434 -DE/DX = 0.0 ! ! D102 D(29,25,35,36) -33.1997 -DE/DX = 0.0 ! ! D103 D(25,26,27,11) -92.264 -DE/DX = 0.0 ! ! D104 D(25,26,27,23) 23.0069 -DE/DX = 0.0 ! ! D105 D(25,26,27,31) 143.939 -DE/DX = 0.0 ! ! D106 D(30,26,27,11) 151.6013 -DE/DX = 0.0 ! ! D107 D(30,26,27,23) -93.1277 -DE/DX = 0.0 ! ! D108 D(30,26,27,31) 27.8043 -DE/DX = 0.0 ! ! D109 D(37,26,27,11) 31.2635 -DE/DX = 0.0 ! ! D110 D(37,26,27,23) 146.5344 -DE/DX = 0.0 ! ! D111 D(37,26,27,31) -92.5335 -DE/DX = 0.0 ! ! D112 D(25,26,37,38) -75.0018 -DE/DX = 0.0 ! ! D113 D(27,26,37,38) 161.1204 -DE/DX = 0.0 ! ! D114 D(30,26,37,38) 43.6114 -DE/DX = 0.0 ! ! D115 D(24,34,50,46) 129.5305 -DE/DX = 0.0 ! ! D116 D(24,34,50,49) -115.2208 -DE/DX = 0.0 ! ! D117 D(24,34,50,54) 7.8559 -DE/DX = 0.0 ! ! D118 D(23,39,40,42) 173.0298 -DE/DX = 0.0 ! ! D119 D(41,39,40,42) -5.4711 -DE/DX = 0.0 ! ! D120 D(23,39,70,42) 154.6689 -DE/DX = 0.0 ! ! D121 D(23,39,70,63) 72.8971 -DE/DX = 0.0 ! ! D122 D(23,39,70,65) 78.332 -DE/DX = 0.0 ! ! D123 D(41,39,70,42) -80.1061 -DE/DX = 0.0 ! ! D124 D(41,39,70,63) -161.8779 -DE/DX = 0.0 ! ! D125 D(41,39,70,65) -156.443 -DE/DX = 0.0 ! ! D126 D(39,40,42,43) -172.8555 -DE/DX = 0.0 ! ! D127 D(39,40,42,44) -53.2506 -DE/DX = 0.0 ! ! D128 D(39,40,42,45) 67.4057 -DE/DX = 0.0 ! ! D129 D(43,42,70,39) -148.3905 -DE/DX = 0.0 ! ! D130 D(43,42,70,63) -55.6316 -DE/DX = 0.0 ! ! D131 D(43,42,70,65) -42.6997 -DE/DX = 0.0 ! ! D132 D(44,42,70,39) -24.3221 -DE/DX = 0.0 ! ! D133 D(44,42,70,63) 68.4368 -DE/DX = 0.0 ! ! D134 D(44,42,70,65) 81.3686 -DE/DX = 0.0 ! ! D135 D(45,42,70,39) 99.7449 -DE/DX = 0.0 ! ! D136 D(45,42,70,63) -167.4961 -DE/DX = 0.0 ! ! D137 D(45,42,70,65) -154.5643 -DE/DX = 0.0 ! ! D138 D(51,46,50,34) 176.9245 -DE/DX = 0.0 ! ! D139 D(51,46,50,49) 58.8327 -DE/DX = 0.0 ! ! D140 D(51,46,50,54) -61.5601 -DE/DX = 0.0 ! ! D141 D(56,46,50,34) 57.1293 -DE/DX = 0.0 ! ! D142 D(56,46,50,49) -60.9625 -DE/DX = 0.0 ! ! D143 D(56,46,50,54) 178.6448 -DE/DX = 0.0 ! ! D144 D(63,46,50,34) -61.8384 -DE/DX = 0.0 ! ! D145 D(63,46,50,49) -179.9302 -DE/DX = 0.0 ! ! D146 D(63,46,50,54) 59.6771 -DE/DX = 0.0 ! ! D147 D(50,46,56,47) 61.6417 -DE/DX = 0.0 ! ! D148 D(51,46,56,47) -57.2243 -DE/DX = 0.0 ! ! D149 D(63,46,56,47) -176.9092 -DE/DX = 0.0 ! ! D150 D(50,46,63,64) -88.8692 -DE/DX = 0.0 ! ! D151 D(50,46,63,65) 88.3313 -DE/DX = 0.0 ! ! D152 D(50,46,63,70) 46.2558 -DE/DX = 0.0 ! ! D153 D(51,46,63,64) 30.8828 -DE/DX = 0.0 ! ! D154 D(51,46,63,65) -151.9167 -DE/DX = 0.0 ! ! D155 D(51,46,63,70) 166.0079 -DE/DX = 0.0 ! ! D156 D(56,46,63,64) 149.9412 -DE/DX = 0.0 ! ! D157 D(56,46,63,65) -32.8583 -DE/DX = 0.0 ! ! D158 D(56,46,63,70) -74.9338 -DE/DX = 0.0 ! ! D159 D(55,47,48,49) 167.9047 -DE/DX = 0.0 ! ! D160 D(55,47,48,52) 49.2513 -DE/DX = 0.0 ! ! D161 D(55,47,48,59) -68.7276 -DE/DX = 0.0 ! ! D162 D(56,47,48,49) 51.8757 -DE/DX = 0.0 ! ! D163 D(56,47,48,52) -66.7777 -DE/DX = 0.0 ! ! D164 D(56,47,48,59) 175.2434 -DE/DX = 0.0 ! ! D165 D(57,47,48,49) -71.0712 -DE/DX = 0.0 ! ! D166 D(57,47,48,52) 170.2753 -DE/DX = 0.0 ! ! D167 D(57,47,48,59) 52.2965 -DE/DX = 0.0 ! ! D168 D(48,47,56,46) -55.9721 -DE/DX = 0.0 ! ! D169 D(55,47,56,46) -175.9769 -DE/DX = 0.0 ! ! D170 D(57,47,56,46) 63.1343 -DE/DX = 0.0 ! ! D171 D(48,47,57,58) -163.4574 -DE/DX = 0.0 ! ! D172 D(55,47,57,58) -42.5735 -DE/DX = 0.0 ! ! D173 D(56,47,57,58) 74.3305 -DE/DX = 0.0 ! ! D174 D(47,48,49,50) -55.4201 -DE/DX = 0.0 ! ! D175 D(47,48,49,53) 62.6436 -DE/DX = 0.0 ! ! D176 D(47,48,49,61) -177.3401 -DE/DX = 0.0 ! ! D177 D(52,48,49,50) 63.4162 -DE/DX = 0.0 ! ! D178 D(52,48,49,53) -178.5202 -DE/DX = 0.0 ! ! D179 D(52,48,49,61) -58.5038 -DE/DX = 0.0 ! ! D180 D(59,48,49,50) 179.8543 -DE/DX = 0.0 ! ! D181 D(59,48,49,53) -62.082 -DE/DX = 0.0 ! ! D182 D(59,48,49,61) 57.9343 -DE/DX = 0.0 ! ! D183 D(47,48,59,60) -41.8446 -DE/DX = 0.0 ! ! D184 D(49,48,59,60) 81.6983 -DE/DX = 0.0 ! ! D185 D(52,48,59,60) -160.9042 -DE/DX = 0.0 ! ! D186 D(48,49,50,34) -58.4798 -DE/DX = 0.0 ! ! D187 D(48,49,50,46) 58.4215 -DE/DX = 0.0 ! ! D188 D(48,49,50,54) 178.6988 -DE/DX = 0.0 ! ! D189 D(53,49,50,34) -177.2505 -DE/DX = 0.0 ! ! D190 D(53,49,50,46) -60.3492 -DE/DX = 0.0 ! ! D191 D(53,49,50,54) 59.9281 -DE/DX = 0.0 ! ! D192 D(61,49,50,34) 63.1114 -DE/DX = 0.0 ! ! D193 D(61,49,50,46) -179.9873 -DE/DX = 0.0 ! ! D194 D(61,49,50,54) -59.7099 -DE/DX = 0.0 ! ! D195 D(48,49,61,62) -42.9074 -DE/DX = 0.0 ! ! D196 D(50,49,61,62) -164.5884 -DE/DX = 0.0 ! ! D197 D(53,49,61,62) 76.7893 -DE/DX = 0.0 ! ! D198 D(46,63,64,66) -8.4387 -DE/DX = 0.0 ! ! D199 D(65,63,64,66) 174.2519 -DE/DX = 0.0 ! ! D200 D(70,63,64,66) -149.7461 -DE/DX = 0.0 ! ! D201 D(46,63,70,39) -97.4335 -DE/DX = 0.0 ! ! D202 D(46,63,70,40) -115.4761 -DE/DX = 0.0 ! ! D203 D(46,63,70,42) -132.8854 -DE/DX = 0.0 ! ! D204 D(64,63,70,39) 42.5809 -DE/DX = 0.0 ! ! D205 D(64,63,70,40) 24.5383 -DE/DX = 0.0 ! ! D206 D(64,63,70,42) 7.129 -DE/DX = 0.0 ! ! D207 D(63,64,66,67) -61.6628 -DE/DX = 0.0 ! ! D208 D(63,64,66,68) 62.1848 -DE/DX = 0.0 ! ! D209 D(63,64,66,69) -179.5899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 38 0.736 Angstoms. Leave Link 103 at Thu Oct 23 00:50:34 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730854 -0.042212 1.679420 2 6 0 -3.338154 -1.461663 -0.154665 3 6 0 -4.488822 -0.777109 -0.913346 4 6 0 -4.673755 0.695889 -0.511973 5 6 0 -4.247630 0.930145 0.919411 6 1 0 -5.406388 -1.299094 -0.617365 7 1 0 -4.048317 1.317729 -1.174591 8 1 0 -4.383001 1.919145 1.349913 9 1 0 -3.322833 -2.531629 -0.352343 10 8 0 -3.498264 -1.328184 1.254267 11 8 0 -2.059650 -0.893226 -0.445849 12 8 0 -4.352288 -0.968484 -2.306869 13 1 0 -3.771558 -0.276274 -2.672091 14 8 0 -6.048288 1.000895 -0.715338 15 1 0 -6.161248 1.964164 -0.719152 16 6 0 -3.213023 0.194981 3.075436 17 8 0 -3.681457 -0.517962 4.088683 18 8 0 -2.335977 1.026678 3.262867 19 6 0 -4.788622 -1.435760 3.916621 20 1 0 -5.573921 -0.985085 3.304692 21 1 0 -4.435748 -2.362464 3.462014 22 1 0 -5.159781 -1.620796 4.923675 23 6 0 -0.380287 -0.260262 -1.933688 24 6 0 0.948306 -1.057572 -0.042726 25 6 0 0.960334 -2.351060 -0.860858 26 6 0 -0.497414 -2.681257 -1.274563 27 6 0 -1.333284 -1.402859 -1.574321 28 1 0 0.231768 -0.554668 -2.796795 29 1 0 1.327871 -3.152431 -0.207325 30 1 0 -0.424386 -3.250816 -2.210446 31 1 0 -2.021121 -1.596683 -2.397970 32 1 0 0.274173 -1.223460 0.808385 33 8 0 0.466555 0.053254 -0.821561 34 8 0 2.148979 -0.661914 0.557771 35 8 0 1.747844 -2.244263 -2.033439 36 1 0 2.664313 -2.479751 -1.779900 37 8 0 -1.179158 -3.411362 -0.267529 38 1 0 -0.854118 -4.325208 -0.280036 39 6 0 -1.178895 0.979353 -2.333938 40 8 0 -0.701935 2.117654 -1.810594 41 8 0 -2.136857 0.928501 -3.079839 42 6 0 -1.324714 3.339720 -2.282252 43 1 0 -0.728927 4.144715 -1.853966 44 1 0 -1.303362 3.374287 -3.372691 45 1 0 -2.361282 3.395120 -1.940620 46 6 0 3.749994 1.137814 0.303488 47 6 0 5.185963 0.104469 1.901202 48 6 0 4.860480 -1.289468 1.347092 49 6 0 4.422163 -1.192809 -0.119050 50 6 0 3.242630 -0.222754 -0.252873 51 1 0 4.621334 1.439457 -0.287945 52 1 0 4.034896 -1.711037 1.925527 53 1 0 5.256169 -0.793776 -0.716482 54 1 0 2.932229 -0.124672 -1.296466 55 1 0 5.291643 0.079815 2.989650 56 8 0 4.124128 1.016941 1.669089 57 8 0 6.391138 0.501835 1.277737 58 1 0 6.774995 1.241794 1.775089 59 8 0 5.948626 -2.188673 1.471431 60 1 0 6.750456 -1.689380 1.231974 61 8 0 4.064528 -2.480693 -0.603805 62 1 0 4.742079 -3.098099 -0.271899 63 6 0 2.659825 2.206782 0.230076 64 8 0 2.551120 2.946757 -0.884641 65 8 0 1.855985 2.379251 1.122384 66 6 0 3.515653 2.912384 -1.953541 67 1 0 4.500342 3.238099 -1.606346 68 1 0 3.579196 1.919766 -2.408099 69 1 0 3.143838 3.621834 -2.692575 70 19 0 -0.606467 1.562616 1.278382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386715 0.0581884 0.0566730 Leave Link 202 at Thu Oct 23 00:50:34 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 -- -129.85838 -19.32233 -19.30879 -19.30194 -19.29407 Alpha occ. eigenvalues -- -19.28406 -19.27649 -19.27577 -19.27174 -19.26947 Alpha occ. eigenvalues -- -19.26786 -19.26399 -19.26129 -19.25244 -19.25119 Alpha occ. eigenvalues -- -19.25045 -19.24421 -19.23976 -19.23315 -13.29410 Alpha occ. eigenvalues -- -10.63610 -10.63576 -10.63524 -10.44291 -10.43687 Alpha occ. eigenvalues -- -10.43582 -10.40154 -10.39363 -10.39220 -10.37266 Alpha occ. eigenvalues -- -10.36820 -10.36789 -10.36429 -10.35966 -10.35697 Alpha occ. eigenvalues -- -10.35406 -10.35077 -10.34894 -10.34699 -10.34295 Alpha occ. eigenvalues -- -10.33850 -10.33642 -10.33298 -10.29973 -1.46209 Alpha occ. eigenvalues -- -1.23100 -1.21732 -1.21552 -1.19894 -1.19323 Alpha occ. eigenvalues -- -1.18258 -1.15004 -1.14575 -1.14096 -1.13609 Alpha occ. eigenvalues -- -1.13159 -1.12833 -1.12709 -1.12112 -1.12066 Alpha occ. eigenvalues -- -1.11542 -1.11062 -1.10192 -0.91948 -0.90916 Alpha occ. eigenvalues -- -0.90143 -0.87779 -0.87383 -0.86519 -0.84378 Alpha occ. eigenvalues -- -0.83943 -0.83148 -0.83013 -0.82780 -0.82325 Alpha occ. eigenvalues -- -0.78666 -0.77865 -0.77263 -0.76077 -0.75648 Alpha occ. eigenvalues -- -0.74298 -0.70887 -0.69523 -0.69107 -0.68846 Alpha occ. eigenvalues -- -0.67842 -0.66586 -0.65614 -0.65212 -0.64864 Alpha occ. eigenvalues -- -0.64628 -0.64138 -0.63904 -0.63000 -0.62515 Alpha occ. eigenvalues -- -0.62082 -0.61287 -0.60420 -0.60261 -0.60073 Alpha occ. eigenvalues -- -0.59433 -0.59299 -0.58987 -0.58352 -0.58016 Alpha occ. eigenvalues -- -0.57884 -0.57444 -0.57130 -0.56838 -0.56342 Alpha occ. eigenvalues -- -0.55729 -0.55151 -0.54854 -0.54161 -0.53685 Alpha occ. eigenvalues -- -0.53407 -0.52855 -0.52546 -0.52111 -0.51852 Alpha occ. eigenvalues -- -0.51059 -0.50871 -0.50695 -0.50571 -0.50303 Alpha occ. eigenvalues -- -0.49553 -0.48688 -0.48473 -0.47808 -0.47340 Alpha occ. eigenvalues -- -0.46358 -0.46093 -0.45970 -0.45624 -0.45276 Alpha occ. eigenvalues -- -0.44840 -0.44418 -0.43885 -0.43246 -0.43038 Alpha occ. eigenvalues -- -0.42565 -0.42434 -0.41344 -0.41032 -0.40853 Alpha occ. eigenvalues -- -0.40629 -0.40445 -0.40156 -0.39969 -0.39723 Alpha occ. eigenvalues -- -0.39230 -0.39097 -0.38929 -0.38037 -0.36580 Alpha occ. eigenvalues -- -0.36253 -0.35254 -0.34765 -0.33986 Alpha virt. eigenvalues -- -0.13151 -0.11753 -0.11707 -0.10456 -0.08251 Alpha virt. eigenvalues -- -0.07863 -0.07453 -0.06755 -0.04250 -0.03953 Alpha virt. eigenvalues -- -0.03419 -0.02360 -0.01921 -0.01643 -0.01232 Alpha virt. eigenvalues -- -0.00370 -0.00284 0.00089 0.00378 0.00903 Alpha virt. eigenvalues -- 0.01361 0.01990 0.02442 0.02464 0.02815 Alpha virt. eigenvalues -- 0.03389 0.03505 0.03857 0.04209 0.04640 Alpha virt. eigenvalues -- 0.04759 0.05157 0.05326 0.05689 0.05879 Alpha virt. eigenvalues -- 0.06299 0.06450 0.07011 0.07095 0.07473 Alpha virt. eigenvalues -- 0.07698 0.07978 0.08207 0.08395 0.08526 Alpha virt. eigenvalues -- 0.09020 0.09415 0.09799 0.10082 0.10255 Alpha virt. eigenvalues -- 0.10836 0.10999 0.11176 0.11480 0.11991 Alpha virt. eigenvalues -- 0.12541 0.12865 0.12995 0.13729 0.14287 Alpha virt. eigenvalues -- 0.14842 0.15679 0.15744 0.16240 0.16697 Alpha virt. eigenvalues -- 0.17378 0.17585 0.18083 0.18560 0.19074 Alpha virt. eigenvalues -- 0.19899 0.20119 0.20800 0.21253 0.21832 Alpha virt. eigenvalues -- 0.22230 0.22481 0.23864 0.24247 0.24885 Alpha virt. eigenvalues -- 0.26025 0.26472 0.29151 0.30680 0.30942 Alpha virt. eigenvalues -- 0.31691 0.32302 0.33078 0.36365 0.39565 Alpha virt. eigenvalues -- 0.40024 0.40322 0.40983 0.41660 0.41825 Alpha virt. eigenvalues -- 0.42915 0.43065 0.43158 0.43875 0.44252 Alpha virt. eigenvalues -- 0.44951 0.45429 0.45659 0.46060 0.46362 Alpha virt. eigenvalues -- 0.46411 0.46690 0.47348 0.47984 0.48197 Alpha virt. eigenvalues -- 0.48749 0.49117 0.49235 0.49803 0.50405 Alpha virt. eigenvalues -- 0.51098 0.51276 0.51766 0.51958 0.52782 Alpha virt. eigenvalues -- 0.53280 0.53700 0.54062 0.54611 0.54983 Alpha virt. eigenvalues -- 0.55827 0.57060 0.57581 0.57923 0.58346 Alpha virt. eigenvalues -- 0.58756 0.59563 0.60529 0.60725 0.61218 Alpha virt. eigenvalues -- 0.61423 0.61964 0.62440 0.63661 0.64637 Alpha virt. eigenvalues -- 0.65114 0.65777 0.66659 0.66781 0.68234 Alpha virt. eigenvalues -- 0.69080 0.69259 0.69589 0.69964 0.71078 Alpha virt. eigenvalues -- 0.71639 0.72510 0.72632 0.73362 0.73856 Alpha virt. eigenvalues -- 0.74072 0.74472 0.74836 0.75123 0.75406 Alpha virt. eigenvalues -- 0.75505 0.75652 0.76144 0.76370 0.76714 Alpha virt. eigenvalues -- 0.76850 0.77510 0.77972 0.78180 0.78395 Alpha virt. eigenvalues -- 0.79236 0.79998 0.80417 0.80782 0.81768 Alpha virt. eigenvalues -- 0.81811 0.82242 0.82567 0.83166 0.83677 Alpha virt. eigenvalues -- 0.84070 0.84994 0.85653 0.86069 0.86315 Alpha virt. eigenvalues -- 0.86990 0.87692 0.88331 0.88501 0.88694 Alpha virt. eigenvalues -- 0.89441 0.90253 0.90365 0.90828 0.91302 Alpha virt. eigenvalues -- 0.92216 0.92626 0.93545 0.94149 0.94811 Alpha virt. eigenvalues -- 0.95451 0.95548 0.95755 0.96223 0.96792 Alpha virt. eigenvalues -- 0.97267 0.98456 0.99275 0.99916 1.00334 Alpha virt. eigenvalues -- 1.00762 1.01500 1.01981 1.02451 1.03035 Alpha virt. eigenvalues -- 1.03433 1.04628 1.05645 1.06170 1.06885 Alpha virt. eigenvalues -- 1.07647 1.07802 1.08603 1.09053 1.09706 Alpha virt. eigenvalues -- 1.10318 1.10994 1.11862 1.12354 1.13213 Alpha virt. eigenvalues -- 1.14711 1.15480 1.16290 1.17016 1.17402 Alpha virt. eigenvalues -- 1.18474 1.19788 1.20149 1.21606 1.22141 Alpha virt. eigenvalues -- 1.22980 1.23875 1.24487 1.25315 1.26738 Alpha virt. eigenvalues -- 1.27155 1.27724 1.28122 1.28984 1.29075 Alpha virt. eigenvalues -- 1.30473 1.30741 1.31179 1.31643 1.32508 Alpha virt. eigenvalues -- 1.33483 1.34725 1.35517 1.36134 1.36763 Alpha virt. eigenvalues -- 1.37501 1.38425 1.39884 1.40456 1.41259 Alpha virt. eigenvalues -- 1.41565 1.42185 1.43217 1.44517 1.45775 Alpha virt. eigenvalues -- 1.46417 1.46867 1.47721 1.48106 1.48758 Alpha virt. eigenvalues -- 1.49232 1.49912 1.52082 1.52567 1.53376 Alpha virt. eigenvalues -- 1.54032 1.54474 1.55188 1.55826 1.56568 Alpha virt. eigenvalues -- 1.56731 1.57492 1.57970 1.58204 1.58664 Alpha virt. eigenvalues -- 1.60595 1.61435 1.62170 1.62856 1.63211 Alpha virt. eigenvalues -- 1.63939 1.64563 1.65189 1.65985 1.66391 Alpha virt. eigenvalues -- 1.67076 1.67451 1.68277 1.68617 1.69064 Alpha virt. eigenvalues -- 1.69540 1.70076 1.70861 1.71316 1.71991 Alpha virt. eigenvalues -- 1.72079 1.73026 1.73503 1.73723 1.74553 Alpha virt. eigenvalues -- 1.74830 1.75215 1.75634 1.76224 1.77232 Alpha virt. eigenvalues -- 1.77472 1.77989 1.79248 1.79917 1.81047 Alpha virt. eigenvalues -- 1.81221 1.81780 1.82033 1.82858 1.83969 Alpha virt. eigenvalues -- 1.84181 1.84938 1.85401 1.85764 1.86324 Alpha virt. eigenvalues -- 1.86963 1.88046 1.88350 1.89258 1.90245 Alpha virt. eigenvalues -- 1.90463 1.91143 1.91930 1.92119 1.92894 Alpha virt. eigenvalues -- 1.93223 1.94154 1.94761 1.95191 1.96166 Alpha virt. eigenvalues -- 1.96453 1.97382 1.98127 1.98200 1.98407 Alpha virt. eigenvalues -- 1.99237 2.00162 2.00243 2.01326 2.02112 Alpha virt. eigenvalues -- 2.02476 2.03103 2.04158 2.04735 2.05088 Alpha virt. eigenvalues -- 2.05519 2.06261 2.07295 2.08261 2.08676 Alpha virt. eigenvalues -- 2.09551 2.10214 2.10708 2.11357 2.11641 Alpha virt. eigenvalues -- 2.11825 2.12574 2.13462 2.14775 2.15322 Alpha virt. eigenvalues -- 2.15498 2.15965 2.17359 2.18271 2.18926 Alpha virt. eigenvalues -- 2.19555 2.19910 2.20529 2.21133 2.22174 Alpha virt. eigenvalues -- 2.25317 2.25504 2.26898 2.27244 2.28429 Alpha virt. eigenvalues -- 2.29163 2.29802 2.32825 2.33506 2.34375 Alpha virt. eigenvalues -- 2.34643 2.35765 2.37562 2.38562 2.38750 Alpha virt. eigenvalues -- 2.39589 2.39847 2.40327 2.41890 2.43060 Alpha virt. eigenvalues -- 2.43640 2.44280 2.44772 2.45727 2.45991 Alpha virt. eigenvalues -- 2.47078 2.47956 2.48676 2.49757 2.50079 Alpha virt. eigenvalues -- 2.52297 2.52678 2.54351 2.54759 2.55595 Alpha virt. eigenvalues -- 2.56233 2.56997 2.58035 2.58625 2.60082 Alpha virt. eigenvalues -- 2.60442 2.61521 2.62643 2.63753 2.64069 Alpha virt. eigenvalues -- 2.65378 2.67070 2.68108 2.69397 2.70469 Alpha virt. eigenvalues -- 2.72376 2.72553 2.73494 2.74187 2.78359 Alpha virt. eigenvalues -- 2.79947 2.80098 2.80265 2.82063 2.82857 Alpha virt. eigenvalues -- 2.84260 2.85007 2.86479 2.88060 2.88847 Alpha virt. eigenvalues -- 2.91441 2.91996 2.93008 2.93652 2.94993 Alpha virt. eigenvalues -- 2.95983 2.96591 2.99535 3.00242 3.02446 Alpha virt. eigenvalues -- 3.02981 3.05805 3.07701 3.08430 3.15274 Alpha virt. eigenvalues -- 3.69294 3.69563 3.74021 3.75531 3.83198 Alpha virt. eigenvalues -- 3.84983 3.87543 3.87880 3.90445 3.93387 Alpha virt. eigenvalues -- 3.95526 3.98205 4.00879 4.03989 4.05896 Alpha virt. eigenvalues -- 4.12473 4.13565 4.16375 4.19090 4.19935 Alpha virt. eigenvalues -- 4.20016 4.21034 4.24635 4.26606 4.28865 Alpha virt. eigenvalues -- 4.29783 4.34347 4.35236 4.41934 4.45279 Alpha virt. eigenvalues -- 4.48399 4.52116 4.53389 4.54148 4.59767 Alpha virt. eigenvalues -- 4.61611 4.65277 4.74451 4.84951 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.258705 2 C 0.314516 3 C 0.110255 4 C 0.068475 5 C -0.206939 6 H 0.185755 7 H 0.134610 8 H 0.169686 9 H 0.193902 10 O -0.504833 11 O -0.539677 12 O -0.639653 13 H 0.435279 14 O -0.604561 15 H 0.403931 16 C 0.611493 17 O -0.405818 18 O -0.489244 19 C -0.244482 20 H 0.185950 21 H 0.200595 22 H 0.205633 23 C 0.046216 24 C 0.354979 25 C 0.044562 26 C 0.120818 27 C 0.060897 28 H 0.221909 29 H 0.158330 30 H 0.171944 31 H 0.197908 32 H 0.164125 33 O -0.554024 34 O -0.489771 35 O -0.663460 36 H 0.450287 37 O -0.620384 38 H 0.417158 39 C 0.643211 40 O -0.447624 41 O -0.486167 42 C -0.253083 43 H 0.200830 44 H 0.206170 45 H 0.186174 46 C 0.032513 47 C 0.284735 48 C 0.089045 49 C 0.133263 50 C 0.059192 51 H 0.166790 52 H 0.187462 53 H 0.148245 54 H 0.181988 55 H 0.175231 56 O -0.472333 57 O -0.629062 58 H 0.423747 59 O -0.636073 60 H 0.416197 61 O -0.671069 62 H 0.431836 63 C 0.672579 64 O -0.438095 65 O -0.486323 66 C -0.249216 67 H 0.190264 68 H 0.175770 69 H 0.205071 70 K 0.633665 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258705 2 C 0.508417 3 C 0.296010 4 C 0.203085 5 C -0.037253 10 O -0.504833 11 O -0.539677 12 O -0.204374 14 O -0.200630 16 C 0.611493 17 O -0.405818 18 O -0.489244 19 C 0.347696 23 C 0.268124 24 C 0.519104 25 C 0.202892 26 C 0.292762 27 C 0.258805 33 O -0.554024 34 O -0.489771 35 O -0.213174 37 O -0.203227 39 C 0.643211 40 O -0.447624 41 O -0.486167 42 C 0.340092 46 C 0.199302 47 C 0.459966 48 C 0.276507 49 C 0.281508 50 C 0.241180 56 O -0.472333 57 O -0.205315 59 O -0.219876 61 O -0.239233 63 C 0.672579 64 O -0.438095 65 O -0.486323 66 C 0.321889 70 K 0.633665 Electronic spatial extent (au): = 20777.1706 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3105 Y= 3.0835 Z= -0.2367 Tot= 5.3052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.4696 YY= -186.3382 ZZ= -222.6892 XY= 1.9941 XZ= -19.8396 YZ= -14.7713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.0294 YY= -0.8392 ZZ= -37.1902 XY= 1.9941 XZ= -19.8396 YZ= -14.7713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 324.4148 YYY= 5.5504 ZZZ= -28.9916 XYY= -23.6718 XXY= 108.6028 XXZ= 151.7888 XZZ= 18.4026 YZZ= 18.7979 YYZ= -64.6235 XYZ= 44.2274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13658.9887 YYYY= -3577.4593 ZZZZ= -4534.3182 XXXY= 132.8291 XXXZ= -295.3641 YYYX= -119.6902 YYYZ= 63.7721 ZZZX= -175.1289 ZZZY= -57.7977 XXYY= -2913.1616 XXZZ= -3058.5590 YYZZ= -1349.5853 XXYZ= -88.8532 YYXZ= -92.0498 ZZXY= 201.4659 N-N= 5.993256883192D+03 E-N=-1.846674708631D+04 KE= 2.752220824969D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 00:50:34 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP25\FOpt\RB3LYP\6-31G(d)\C21H30K1O18(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0549.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-3.7308535413,-0.0422115466,1.67941 99419\C,-3.3381539102,-1.4616625043,-0.1546645332\C,-4.4888223974,-0.7 771094458,-0.9133461463\C,-4.6737552729,0.6958885446,-0.5119731022\C,- 4.2476299198,0.9301453812,0.9194107895\H,-5.4063882012,-1.2990940786,- 0.6173646487\H,-4.0483168724,1.3177294974,-1.1745912848\H,-4.383001188 6,1.9191448506,1.349912728\H,-3.3228328518,-2.5316287047,-0.3523426673 \O,-3.4982638832,-1.3281835807,1.2542665278\O,-2.0596501805,-0.8932264 12,-0.4458491527\O,-4.352288338,-0.9684844284,-2.306869331\H,-3.771558 4307,-0.27627408,-2.6720913612\O,-6.0482878564,1.0008954384,-0.7153382 192\H,-6.1612482872,1.9641636893,-0.7191518686\C,-3.2130231652,0.19498 11498,3.0754362399\O,-3.6814570344,-0.5179615795,4.0886826121\O,-2.335 9766474,1.0266779183,3.2628672078\C,-4.788622167,-1.4357599177,3.91662 09577\H,-5.5739210212,-0.9850849375,3.3046923234\H,-4.4357482313,-2.36 24643983,3.4620137626\H,-5.1597810315,-1.62079572,4.9236751755\C,-0.38 02873093,-0.2602619997,-1.9336877648\C,0.9483064052,-1.0575723196,-0.0 427257392\C,0.96033427,-2.3510597287,-0.8608579979\C,-0.49741436,-2.68 12565215,-1.274563472\C,-1.3332843355,-1.4028586474,-1.5743207943\H,0. 2317680996,-0.5546682465,-2.7967948784\H,1.3278712972,-3.1524308685,-0 .2073245987\H,-0.4243855473,-3.2508158471,-2.210445895\H,-2.021120577, -1.5966833061,-2.3979700976\H,0.2741731495,-1.2234600147,0.808385212\O ,0.4665546767,0.0532544789,-0.8215606194\O,2.1489787981,-0.6619137273, 0.5577709772\O,1.7478437531,-2.2442627325,-2.0334390171\H,2.6643127986 ,-2.4797509972,-1.7799000284\O,-1.1791581874,-3.4113616437,-0.26752906 47\H,-0.8541178021,-4.3252079252,-0.2800362306\C,-1.1788947574,0.97935 2628,-2.3339381749\O,-0.7019349506,2.11765404,-1.8105936775\O,-2.13685 67896,0.9285010048,-3.0798393813\C,-1.3247142647,3.3397204054,-2.28225 18689\H,-0.7289269619,4.1447147671,-1.8539657287\H,-1.303362303,3.3742 873968,-3.3726906665\H,-2.3612816409,3.3951204488,-1.9406196983\C,3.74 99940576,1.1378137479,0.3034881143\C,5.1859628301,0.104468874,1.901201 5935\C,4.8604800452,-1.2894683433,1.3470915295\C,4.4221627234,-1.19280 89745,-0.1190499088\C,3.2426299428,-0.2227542334,-0.2528725377\H,4.621 3342462,1.4394570646,-0.287945335\H,4.0348961513,-1.7110373511,1.92552 71073\H,5.2561685543,-0.7937755455,-0.7164816861\H,2.932228786,-0.1246 724046,-1.2964656524\H,5.2916427738,0.0798147075,2.9896498896\O,4.1241 279068,1.0169414687,1.6690886796\O,6.3911384716,0.501834924,1.27773668 93\H,6.7749948951,1.2417939131,1.7750894186\O,5.94862622,-2.1886726552 ,1.4714312395\H,6.7504560227,-1.6893799096,1.2319742376\O,4.0645276514 ,-2.4806926098,-0.603804774\H,4.742078601,-3.0980987327,-0.2718992319\ C,2.659825279,2.2067817422,0.2300761606\O,2.5511202942,2.9467569588,-0 .8846407699\O,1.8559851348,2.3792512916,1.1223838095\C,3.5156528323,2. 9123840146,-1.9535408013\H,4.5003415753,3.2380993715,-1.606346143\H,3. 5791955894,1.9197656938,-2.4080988146\H,3.1438384667,3.6218336396,-2.6 925749178\K,-0.6064670823,1.5626155685,1.2783823573\\Version=ES64L-G09 RevD.01\HF=-2772.0014376\RMSD=6.539e-09\RMSF=5.791e-06\Dipole=1.700721 ,1.2578869,-0.2309914\Quadrupole=28.2739247,-0.6238937,-27.650031,1.48 25753,-14.7502244,-10.9820784\PG=C01 [X(C21H30K1O18)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Leave Link 9999 at Thu Oct 23 00:50:34 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 0 days 22 hours 45 minutes 52.2 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 00:50:34 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 00:50:34 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_input0549-185347/Gau-62979.chk" ------------------------------------------------------ input0549.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7308535413,-0.0422115466,1.6794199419 C,0,-3.3381539102,-1.4616625043,-0.1546645332 C,0,-4.4888223974,-0.7771094458,-0.9133461463 C,0,-4.6737552729,0.6958885446,-0.5119731022 C,0,-4.2476299198,0.9301453812,0.9194107895 H,0,-5.4063882012,-1.2990940786,-0.6173646487 H,0,-4.0483168724,1.3177294974,-1.1745912848 H,0,-4.3830011886,1.9191448506,1.349912728 H,0,-3.3228328518,-2.5316287047,-0.3523426673 O,0,-3.4982638832,-1.3281835807,1.2542665278 O,0,-2.0596501805,-0.893226412,-0.4458491527 O,0,-4.352288338,-0.9684844284,-2.306869331 H,0,-3.7715584307,-0.27627408,-2.6720913612 O,0,-6.0482878564,1.0008954384,-0.7153382192 H,0,-6.1612482872,1.9641636893,-0.7191518686 C,0,-3.2130231652,0.1949811498,3.0754362399 O,0,-3.6814570344,-0.5179615795,4.0886826121 O,0,-2.3359766474,1.0266779183,3.2628672078 C,0,-4.788622167,-1.4357599177,3.9166209577 H,0,-5.5739210212,-0.9850849375,3.3046923234 H,0,-4.4357482313,-2.3624643983,3.4620137626 H,0,-5.1597810315,-1.62079572,4.9236751755 C,0,-0.3802873093,-0.2602619997,-1.9336877648 C,0,0.9483064052,-1.0575723196,-0.0427257392 C,0,0.96033427,-2.3510597287,-0.8608579979 C,0,-0.49741436,-2.6812565215,-1.274563472 C,0,-1.3332843355,-1.4028586474,-1.5743207943 H,0,0.2317680996,-0.5546682465,-2.7967948784 H,0,1.3278712972,-3.1524308685,-0.2073245987 H,0,-0.4243855473,-3.2508158471,-2.210445895 H,0,-2.021120577,-1.5966833061,-2.3979700976 H,0,0.2741731495,-1.2234600147,0.808385212 O,0,0.4665546767,0.0532544789,-0.8215606194 O,0,2.1489787981,-0.6619137273,0.5577709772 O,0,1.7478437531,-2.2442627325,-2.0334390171 H,0,2.6643127986,-2.4797509972,-1.7799000284 O,0,-1.1791581874,-3.4113616437,-0.2675290647 H,0,-0.8541178021,-4.3252079252,-0.2800362306 C,0,-1.1788947574,0.979352628,-2.3339381749 O,0,-0.7019349506,2.11765404,-1.8105936775 O,0,-2.1368567896,0.9285010048,-3.0798393813 C,0,-1.3247142647,3.3397204054,-2.2822518689 H,0,-0.7289269619,4.1447147671,-1.8539657287 H,0,-1.303362303,3.3742873968,-3.3726906665 H,0,-2.3612816409,3.3951204488,-1.9406196983 C,0,3.7499940576,1.1378137479,0.3034881143 C,0,5.1859628301,0.104468874,1.9012015935 C,0,4.8604800452,-1.2894683433,1.3470915295 C,0,4.4221627234,-1.1928089745,-0.1190499088 C,0,3.2426299428,-0.2227542334,-0.2528725377 H,0,4.6213342462,1.4394570646,-0.287945335 H,0,4.0348961513,-1.7110373511,1.9255271073 H,0,5.2561685543,-0.7937755455,-0.7164816861 H,0,2.932228786,-0.1246724046,-1.2964656524 H,0,5.2916427738,0.0798147075,2.9896498896 O,0,4.1241279068,1.0169414687,1.6690886796 O,0,6.3911384716,0.501834924,1.2777366893 H,0,6.7749948951,1.2417939131,1.7750894186 O,0,5.94862622,-2.1886726552,1.4714312395 H,0,6.7504560227,-1.6893799096,1.2319742376 O,0,4.0645276514,-2.4806926098,-0.603804774 H,0,4.742078601,-3.0980987327,-0.2718992319 C,0,2.659825279,2.2067817422,0.2300761606 O,0,2.5511202942,2.9467569588,-0.8846407699 O,0,1.8559851348,2.3792512916,1.1223838095 C,0,3.5156528323,2.9123840146,-1.9535408013 H,0,4.5003415753,3.2380993715,-1.606346143 H,0,3.5791955894,1.9197656938,-2.4080988146 H,0,3.1438384667,3.6218336396,-2.6925749178 K,0,-0.6064670823,1.5626155685,1.2783823573 Recover connectivity data from disk. NAtoms= 70 NQM= 70 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -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 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 16 1 12 16 16 12 1 1 1 39 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 NucSpn= 0 1 0 0 0 0 1 1 1 3 AtZEff= -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.8500000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.3914660 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 00:50:34 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) 1.338 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3743 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5077 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5389 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0882 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4243 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4292 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5379 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4132 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5117 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1031 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4226 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4355 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9746 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9699 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3245 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2231 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4484 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0928 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0909 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5306 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4326 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5279 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5306 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0983 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4397 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.3996 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5509 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0974 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4165 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5565 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.098 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4184 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0905 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4304 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9796 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.97 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3406 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2152 calculate D2E/DX2 analytically ! ! R44 R(39,70) 3.7036 calculate D2E/DX2 analytically ! ! R45 R(40,42) 1.4504 calculate D2E/DX2 analytically ! ! R46 R(40,70) 3.1399 calculate D2E/DX2 analytically ! ! R47 R(42,43) 1.0892 calculate D2E/DX2 analytically ! ! R48 R(42,44) 1.0912 calculate D2E/DX2 analytically ! ! R49 R(42,45) 1.0928 calculate D2E/DX2 analytically ! ! R50 R(42,70) 4.0438 calculate D2E/DX2 analytically ! ! R51 R(46,50) 1.555 calculate D2E/DX2 analytically ! ! R52 R(46,51) 1.0955 calculate D2E/DX2 analytically ! ! R53 R(46,56) 1.4211 calculate D2E/DX2 analytically ! ! R54 R(46,63) 1.5286 calculate D2E/DX2 analytically ! ! R55 R(47,48) 1.5349 calculate D2E/DX2 analytically ! ! R56 R(47,55) 1.0938 calculate D2E/DX2 analytically ! ! R57 R(47,56) 1.4191 calculate D2E/DX2 analytically ! ! R58 R(47,57) 1.4139 calculate D2E/DX2 analytically ! ! R59 R(48,49) 1.5333 calculate D2E/DX2 analytically ! ! R60 R(48,52) 1.0927 calculate D2E/DX2 analytically ! ! R61 R(48,59) 1.4171 calculate D2E/DX2 analytically ! ! R62 R(49,50) 1.533 calculate D2E/DX2 analytically ! ! R63 R(49,53) 1.1008 calculate D2E/DX2 analytically ! ! R64 R(49,61) 1.4218 calculate D2E/DX2 analytically ! ! R65 R(50,54) 1.0932 calculate D2E/DX2 analytically ! ! R66 R(57,58) 0.9707 calculate D2E/DX2 analytically ! ! R67 R(59,60) 0.9745 calculate D2E/DX2 analytically ! ! R68 R(61,62) 0.9749 calculate D2E/DX2 analytically ! ! R69 R(63,64) 1.3424 calculate D2E/DX2 analytically ! ! R70 R(63,65) 1.2133 calculate D2E/DX2 analytically ! ! R71 R(63,70) 3.4904 calculate D2E/DX2 analytically ! ! R72 R(64,66) 1.4402 calculate D2E/DX2 analytically ! ! R73 R(65,70) 2.599 calculate D2E/DX2 analytically ! ! R74 R(66,67) 1.0937 calculate D2E/DX2 analytically ! ! R75 R(66,68) 1.0936 calculate D2E/DX2 analytically ! ! R76 R(66,69) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.7289 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 122.9747 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 112.057 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 110.9991 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.2198 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 113.0493 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 105.8687 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 109.9669 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 105.3576 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.7874 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 106.3139 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.7109 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 106.5543 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 113.4958 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.4148 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.2015 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 108.3593 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.5136 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 108.7582 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 111.993 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 109.943 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 122.283 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.9675 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 118.7403 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 114.3785 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 118.1389 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.3244 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 109.0287 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.1429 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 119.6779 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.1568 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 121.3692 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.7632 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 109.9105 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 104.9705 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.4528 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.056 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.5641 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 109.3522 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 110.4353 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 109.9804 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.8352 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.6311 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.5588 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 106.9414 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 111.4405 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 117.4853 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.2908 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.6959 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 107.5215 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 108.369 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.5434 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 112.528 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.5527 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.5298 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.212 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 112.4121 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.9796 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 111.8375 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 107.3136 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 107.5399 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 111.722 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 103.5672 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 114.3245 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 109.7365 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 108.9024 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.3699 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 109.7677 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.6748 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 119.9708 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.7228 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 108.3436 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 113.6197 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 122.6073 calculate D2E/DX2 analytically ! ! A75 A(23,39,70) 77.9648 calculate D2E/DX2 analytically ! ! A76 A(40,39,41) 123.7552 calculate D2E/DX2 analytically ! ! A77 A(41,39,70) 136.6461 calculate D2E/DX2 analytically ! ! A78 A(39,40,42) 115.8306 calculate D2E/DX2 analytically ! ! A79 A(40,42,43) 105.0681 calculate D2E/DX2 analytically ! ! A80 A(40,42,44) 110.0748 calculate D2E/DX2 analytically ! ! A81 A(40,42,45) 110.3851 calculate D2E/DX2 analytically ! ! A82 A(43,42,44) 111.0275 calculate D2E/DX2 analytically ! ! A83 A(43,42,45) 111.0045 calculate D2E/DX2 analytically ! ! A84 A(43,42,70) 83.1893 calculate D2E/DX2 analytically ! ! A85 A(44,42,45) 109.2295 calculate D2E/DX2 analytically ! ! A86 A(44,42,70) 152.9183 calculate D2E/DX2 analytically ! ! A87 A(45,42,70) 85.1521 calculate D2E/DX2 analytically ! ! A88 A(50,46,51) 107.8956 calculate D2E/DX2 analytically ! ! A89 A(50,46,56) 110.8116 calculate D2E/DX2 analytically ! ! A90 A(50,46,63) 111.2226 calculate D2E/DX2 analytically ! ! A91 A(51,46,56) 109.4407 calculate D2E/DX2 analytically ! ! A92 A(51,46,63) 110.4133 calculate D2E/DX2 analytically ! ! A93 A(56,46,63) 107.0616 calculate D2E/DX2 analytically ! ! A94 A(48,47,55) 111.0532 calculate D2E/DX2 analytically ! ! A95 A(48,47,56) 111.4817 calculate D2E/DX2 analytically ! ! A96 A(48,47,57) 106.0688 calculate D2E/DX2 analytically ! ! A97 A(55,47,56) 104.4498 calculate D2E/DX2 analytically ! ! A98 A(55,47,57) 111.2702 calculate D2E/DX2 analytically ! ! A99 A(56,47,57) 112.6405 calculate D2E/DX2 analytically ! ! A100 A(47,48,49) 110.3988 calculate D2E/DX2 analytically ! ! A101 A(47,48,52) 108.6321 calculate D2E/DX2 analytically ! ! A102 A(47,48,59) 112.4425 calculate D2E/DX2 analytically ! ! A103 A(49,48,52) 108.3322 calculate D2E/DX2 analytically ! ! A104 A(49,48,59) 110.0849 calculate D2E/DX2 analytically ! ! A105 A(52,48,59) 106.7934 calculate D2E/DX2 analytically ! ! A106 A(48,49,50) 110.0783 calculate D2E/DX2 analytically ! ! A107 A(48,49,53) 108.9793 calculate D2E/DX2 analytically ! ! A108 A(48,49,61) 109.9263 calculate D2E/DX2 analytically ! ! A109 A(50,49,53) 107.8296 calculate D2E/DX2 analytically ! ! A110 A(50,49,61) 110.4793 calculate D2E/DX2 analytically ! ! A111 A(53,49,61) 109.5051 calculate D2E/DX2 analytically ! ! A112 A(34,50,46) 108.3802 calculate D2E/DX2 analytically ! ! A113 A(34,50,49) 110.1529 calculate D2E/DX2 analytically ! ! A114 A(34,50,54) 110.5768 calculate D2E/DX2 analytically ! ! A115 A(46,50,49) 105.7457 calculate D2E/DX2 analytically ! ! A116 A(46,50,54) 110.8359 calculate D2E/DX2 analytically ! ! A117 A(49,50,54) 111.0125 calculate D2E/DX2 analytically ! ! A118 A(46,56,47) 114.1327 calculate D2E/DX2 analytically ! ! A119 A(47,57,58) 108.9887 calculate D2E/DX2 analytically ! ! A120 A(48,59,60) 106.5683 calculate D2E/DX2 analytically ! ! A121 A(49,61,62) 106.425 calculate D2E/DX2 analytically ! ! A122 A(46,63,64) 118.8901 calculate D2E/DX2 analytically ! ! A123 A(46,63,65) 122.4518 calculate D2E/DX2 analytically ! ! A124 A(46,63,70) 121.5956 calculate D2E/DX2 analytically ! ! A125 A(64,63,65) 118.6005 calculate D2E/DX2 analytically ! ! A126 A(64,63,70) 105.9836 calculate D2E/DX2 analytically ! ! A127 A(63,64,66) 123.2946 calculate D2E/DX2 analytically ! ! A128 A(64,66,67) 111.1158 calculate D2E/DX2 analytically ! ! A129 A(64,66,68) 111.659 calculate D2E/DX2 analytically ! ! A130 A(64,66,69) 105.0271 calculate D2E/DX2 analytically ! ! A131 A(67,66,68) 110.4836 calculate D2E/DX2 analytically ! ! A132 A(67,66,69) 109.1811 calculate D2E/DX2 analytically ! ! A133 A(68,66,69) 109.1974 calculate D2E/DX2 analytically ! ! A134 A(39,70,42) 35.2082 calculate D2E/DX2 analytically ! ! A135 A(39,70,63) 83.1518 calculate D2E/DX2 analytically ! ! A136 A(39,70,65) 97.8962 calculate D2E/DX2 analytically ! ! A137 A(40,70,63) 72.5638 calculate D2E/DX2 analytically ! ! A138 A(40,70,65) 85.0789 calculate D2E/DX2 analytically ! ! A139 A(42,70,63) 79.6681 calculate D2E/DX2 analytically ! ! A140 A(42,70,65) 88.7021 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 1.7207 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -179.3973 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 175.6482 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -5.4699 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 23.6826 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -150.8226 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 124.9705 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -56.7486 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -60.4122 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 117.8687 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 171.8844 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) 55.4631 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -59.7159 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 54.2889 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -62.1323 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) -177.3113 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -64.0027 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 179.5761 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) 64.3971 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) -50.5351 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -171.2003 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 72.2978 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -87.4616 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) 37.2146 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 150.8853 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -29.4195 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 90.0627 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -151.6933 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 86.8586 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -153.6592 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) -35.4152 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -156.354 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -36.8718 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 81.3722 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -85.9801 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 42.035 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 158.9041 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) 2.509 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) -176.3754 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -116.7352 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 64.3804 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 121.5526 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -57.3318 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -164.0802 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 74.147 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -46.8829 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 157.3504 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -84.3028 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 39.5109 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -6.503 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 175.2244 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -43.3321 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 78.9974 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -162.0843 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 179.8573 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 57.8171 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -62.7451 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 58.8831 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -63.1571 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 176.2807 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -62.155 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 175.8048 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 55.2426 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 38.9283 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -81.7578 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 160.217 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 136.7136 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -44.766 calculate D2E/DX2 analytically ! ! D69 D(27,23,39,70) 93.4957 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,40) -104.2392 calculate D2E/DX2 analytically ! ! D71 D(28,23,39,41) 74.2812 calculate D2E/DX2 analytically ! ! D72 D(28,23,39,70) -147.4571 calculate D2E/DX2 analytically ! ! D73 D(33,23,39,40) 15.1509 calculate D2E/DX2 analytically ! ! D74 D(33,23,39,41) -166.3287 calculate D2E/DX2 analytically ! ! D75 D(33,23,39,70) -28.067 calculate D2E/DX2 analytically ! ! D76 D(32,24,25,26) 57.02 calculate D2E/DX2 analytically ! ! D77 D(32,24,25,29) -60.1471 calculate D2E/DX2 analytically ! ! D78 D(32,24,25,35) 177.0369 calculate D2E/DX2 analytically ! ! D79 D(33,24,25,26) -62.3634 calculate D2E/DX2 analytically ! ! D80 D(33,24,25,29) -179.5305 calculate D2E/DX2 analytically ! ! D81 D(33,24,25,35) 57.6535 calculate D2E/DX2 analytically ! ! D82 D(34,24,25,26) 172.9627 calculate D2E/DX2 analytically ! ! D83 D(34,24,25,29) 55.7957 calculate D2E/DX2 analytically ! ! D84 D(34,24,25,35) -67.0204 calculate D2E/DX2 analytically ! ! D85 D(25,24,33,23) 24.0768 calculate D2E/DX2 analytically ! ! D86 D(32,24,33,23) -93.9014 calculate D2E/DX2 analytically ! ! D87 D(34,24,33,23) 154.1632 calculate D2E/DX2 analytically ! ! D88 D(25,24,34,50) 68.63 calculate D2E/DX2 analytically ! ! D89 D(32,24,34,50) -173.6686 calculate D2E/DX2 analytically ! ! D90 D(33,24,34,50) -57.9779 calculate D2E/DX2 analytically ! ! D91 D(24,25,26,27) 35.3591 calculate D2E/DX2 analytically ! ! D92 D(24,25,26,30) 152.2926 calculate D2E/DX2 analytically ! ! D93 D(24,25,26,37) -85.7362 calculate D2E/DX2 analytically ! ! D94 D(29,25,26,27) 151.8762 calculate D2E/DX2 analytically ! ! D95 D(29,25,26,30) -91.1903 calculate D2E/DX2 analytically ! ! D96 D(29,25,26,37) 30.781 calculate D2E/DX2 analytically ! ! D97 D(35,25,26,27) -87.1256 calculate D2E/DX2 analytically ! ! D98 D(35,25,26,30) 29.8079 calculate D2E/DX2 analytically ! ! D99 D(35,25,26,37) 151.7791 calculate D2E/DX2 analytically ! ! D100 D(24,25,35,36) 87.5327 calculate D2E/DX2 analytically ! ! D101 D(26,25,35,36) -152.5434 calculate D2E/DX2 analytically ! ! D102 D(29,25,35,36) -33.1997 calculate D2E/DX2 analytically ! ! D103 D(25,26,27,11) -92.264 calculate D2E/DX2 analytically ! ! D104 D(25,26,27,23) 23.0069 calculate D2E/DX2 analytically ! ! D105 D(25,26,27,31) 143.939 calculate D2E/DX2 analytically ! ! D106 D(30,26,27,11) 151.6013 calculate D2E/DX2 analytically ! ! D107 D(30,26,27,23) -93.1277 calculate D2E/DX2 analytically ! ! D108 D(30,26,27,31) 27.8043 calculate D2E/DX2 analytically ! ! D109 D(37,26,27,11) 31.2635 calculate D2E/DX2 analytically ! ! D110 D(37,26,27,23) 146.5344 calculate D2E/DX2 analytically ! ! D111 D(37,26,27,31) -92.5335 calculate D2E/DX2 analytically ! ! D112 D(25,26,37,38) -75.0018 calculate D2E/DX2 analytically ! ! D113 D(27,26,37,38) 161.1204 calculate D2E/DX2 analytically ! ! D114 D(30,26,37,38) 43.6114 calculate D2E/DX2 analytically ! ! D115 D(24,34,50,46) 129.5305 calculate D2E/DX2 analytically ! ! D116 D(24,34,50,49) -115.2208 calculate D2E/DX2 analytically ! ! D117 D(24,34,50,54) 7.8559 calculate D2E/DX2 analytically ! ! D118 D(23,39,40,42) 173.0298 calculate D2E/DX2 analytically ! ! D119 D(41,39,40,42) -5.4711 calculate D2E/DX2 analytically ! ! D120 D(23,39,70,42) 154.6689 calculate D2E/DX2 analytically ! ! D121 D(23,39,70,63) 72.8971 calculate D2E/DX2 analytically ! ! D122 D(23,39,70,65) 78.332 calculate D2E/DX2 analytically ! ! D123 D(41,39,70,42) -80.1061 calculate D2E/DX2 analytically ! ! D124 D(41,39,70,63) -161.8779 calculate D2E/DX2 analytically ! ! D125 D(41,39,70,65) -156.443 calculate D2E/DX2 analytically ! ! D126 D(39,40,42,43) -172.8555 calculate D2E/DX2 analytically ! ! D127 D(39,40,42,44) -53.2506 calculate D2E/DX2 analytically ! ! D128 D(39,40,42,45) 67.4057 calculate D2E/DX2 analytically ! ! D129 D(43,42,70,39) -148.3905 calculate D2E/DX2 analytically ! ! D130 D(43,42,70,63) -55.6316 calculate D2E/DX2 analytically ! ! D131 D(43,42,70,65) -42.6997 calculate D2E/DX2 analytically ! ! D132 D(44,42,70,39) -24.3221 calculate D2E/DX2 analytically ! ! D133 D(44,42,70,63) 68.4368 calculate D2E/DX2 analytically ! ! D134 D(44,42,70,65) 81.3686 calculate D2E/DX2 analytically ! ! D135 D(45,42,70,39) 99.7449 calculate D2E/DX2 analytically ! ! D136 D(45,42,70,63) -167.4961 calculate D2E/DX2 analytically ! ! D137 D(45,42,70,65) -154.5643 calculate D2E/DX2 analytically ! ! D138 D(51,46,50,34) 176.9245 calculate D2E/DX2 analytically ! ! D139 D(51,46,50,49) 58.8327 calculate D2E/DX2 analytically ! ! D140 D(51,46,50,54) -61.5601 calculate D2E/DX2 analytically ! ! D141 D(56,46,50,34) 57.1293 calculate D2E/DX2 analytically ! ! D142 D(56,46,50,49) -60.9625 calculate D2E/DX2 analytically ! ! D143 D(56,46,50,54) 178.6448 calculate D2E/DX2 analytically ! ! D144 D(63,46,50,34) -61.8384 calculate D2E/DX2 analytically ! ! D145 D(63,46,50,49) -179.9302 calculate D2E/DX2 analytically ! ! D146 D(63,46,50,54) 59.6771 calculate D2E/DX2 analytically ! ! D147 D(50,46,56,47) 61.6417 calculate D2E/DX2 analytically ! ! D148 D(51,46,56,47) -57.2243 calculate D2E/DX2 analytically ! ! D149 D(63,46,56,47) -176.9092 calculate D2E/DX2 analytically ! ! D150 D(50,46,63,64) -88.8692 calculate D2E/DX2 analytically ! ! D151 D(50,46,63,65) 88.3313 calculate D2E/DX2 analytically ! ! D152 D(50,46,63,70) 46.2558 calculate D2E/DX2 analytically ! ! D153 D(51,46,63,64) 30.8828 calculate D2E/DX2 analytically ! ! D154 D(51,46,63,65) -151.9167 calculate D2E/DX2 analytically ! ! D155 D(51,46,63,70) 166.0079 calculate D2E/DX2 analytically ! ! D156 D(56,46,63,64) 149.9412 calculate D2E/DX2 analytically ! ! D157 D(56,46,63,65) -32.8583 calculate D2E/DX2 analytically ! ! D158 D(56,46,63,70) -74.9338 calculate D2E/DX2 analytically ! ! D159 D(55,47,48,49) 167.9047 calculate D2E/DX2 analytically ! ! D160 D(55,47,48,52) 49.2513 calculate D2E/DX2 analytically ! ! D161 D(55,47,48,59) -68.7276 calculate D2E/DX2 analytically ! ! D162 D(56,47,48,49) 51.8757 calculate D2E/DX2 analytically ! ! D163 D(56,47,48,52) -66.7777 calculate D2E/DX2 analytically ! ! D164 D(56,47,48,59) 175.2434 calculate D2E/DX2 analytically ! ! D165 D(57,47,48,49) -71.0712 calculate D2E/DX2 analytically ! ! D166 D(57,47,48,52) 170.2753 calculate D2E/DX2 analytically ! ! D167 D(57,47,48,59) 52.2965 calculate D2E/DX2 analytically ! ! D168 D(48,47,56,46) -55.9721 calculate D2E/DX2 analytically ! ! D169 D(55,47,56,46) -175.9769 calculate D2E/DX2 analytically ! ! D170 D(57,47,56,46) 63.1343 calculate D2E/DX2 analytically ! ! D171 D(48,47,57,58) -163.4574 calculate D2E/DX2 analytically ! ! D172 D(55,47,57,58) -42.5735 calculate D2E/DX2 analytically ! ! D173 D(56,47,57,58) 74.3305 calculate D2E/DX2 analytically ! ! D174 D(47,48,49,50) -55.4201 calculate D2E/DX2 analytically ! ! D175 D(47,48,49,53) 62.6436 calculate D2E/DX2 analytically ! ! D176 D(47,48,49,61) -177.3401 calculate D2E/DX2 analytically ! ! D177 D(52,48,49,50) 63.4162 calculate D2E/DX2 analytically ! ! D178 D(52,48,49,53) -178.5202 calculate D2E/DX2 analytically ! ! D179 D(52,48,49,61) -58.5038 calculate D2E/DX2 analytically ! ! D180 D(59,48,49,50) 179.8543 calculate D2E/DX2 analytically ! ! D181 D(59,48,49,53) -62.082 calculate D2E/DX2 analytically ! ! D182 D(59,48,49,61) 57.9343 calculate D2E/DX2 analytically ! ! D183 D(47,48,59,60) -41.8446 calculate D2E/DX2 analytically ! ! D184 D(49,48,59,60) 81.6983 calculate D2E/DX2 analytically ! ! D185 D(52,48,59,60) -160.9042 calculate D2E/DX2 analytically ! ! D186 D(48,49,50,34) -58.4798 calculate D2E/DX2 analytically ! ! D187 D(48,49,50,46) 58.4215 calculate D2E/DX2 analytically ! ! D188 D(48,49,50,54) 178.6988 calculate D2E/DX2 analytically ! ! D189 D(53,49,50,34) -177.2505 calculate D2E/DX2 analytically ! ! D190 D(53,49,50,46) -60.3492 calculate D2E/DX2 analytically ! ! D191 D(53,49,50,54) 59.9281 calculate D2E/DX2 analytically ! ! D192 D(61,49,50,34) 63.1114 calculate D2E/DX2 analytically ! ! D193 D(61,49,50,46) -179.9873 calculate D2E/DX2 analytically ! ! D194 D(61,49,50,54) -59.7099 calculate D2E/DX2 analytically ! ! D195 D(48,49,61,62) -42.9074 calculate D2E/DX2 analytically ! ! D196 D(50,49,61,62) -164.5884 calculate D2E/DX2 analytically ! ! D197 D(53,49,61,62) 76.7893 calculate D2E/DX2 analytically ! ! D198 D(46,63,64,66) -8.4387 calculate D2E/DX2 analytically ! ! D199 D(65,63,64,66) 174.2519 calculate D2E/DX2 analytically ! ! D200 D(70,63,64,66) -149.7461 calculate D2E/DX2 analytically ! ! D201 D(46,63,70,39) -97.4335 calculate D2E/DX2 analytically ! ! D202 D(46,63,70,40) -115.4761 calculate D2E/DX2 analytically ! ! D203 D(46,63,70,42) -132.8854 calculate D2E/DX2 analytically ! ! D204 D(64,63,70,39) 42.5809 calculate D2E/DX2 analytically ! ! D205 D(64,63,70,40) 24.5383 calculate D2E/DX2 analytically ! ! D206 D(64,63,70,42) 7.129 calculate D2E/DX2 analytically ! ! D207 D(63,64,66,67) -61.6628 calculate D2E/DX2 analytically ! ! D208 D(63,64,66,68) 62.1848 calculate D2E/DX2 analytically ! ! D209 D(63,64,66,69) -179.5899 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 00:50:34 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730854 -0.042212 1.679420 2 6 0 -3.338154 -1.461663 -0.154665 3 6 0 -4.488822 -0.777109 -0.913346 4 6 0 -4.673755 0.695889 -0.511973 5 6 0 -4.247630 0.930145 0.919411 6 1 0 -5.406388 -1.299094 -0.617365 7 1 0 -4.048317 1.317729 -1.174591 8 1 0 -4.383001 1.919145 1.349913 9 1 0 -3.322833 -2.531629 -0.352343 10 8 0 -3.498264 -1.328184 1.254267 11 8 0 -2.059650 -0.893226 -0.445849 12 8 0 -4.352288 -0.968484 -2.306869 13 1 0 -3.771558 -0.276274 -2.672091 14 8 0 -6.048288 1.000895 -0.715338 15 1 0 -6.161248 1.964164 -0.719152 16 6 0 -3.213023 0.194981 3.075436 17 8 0 -3.681457 -0.517962 4.088683 18 8 0 -2.335977 1.026678 3.262867 19 6 0 -4.788622 -1.435760 3.916621 20 1 0 -5.573921 -0.985085 3.304692 21 1 0 -4.435748 -2.362464 3.462014 22 1 0 -5.159781 -1.620796 4.923675 23 6 0 -0.380287 -0.260262 -1.933688 24 6 0 0.948306 -1.057572 -0.042726 25 6 0 0.960334 -2.351060 -0.860858 26 6 0 -0.497414 -2.681257 -1.274563 27 6 0 -1.333284 -1.402859 -1.574321 28 1 0 0.231768 -0.554668 -2.796795 29 1 0 1.327871 -3.152431 -0.207325 30 1 0 -0.424386 -3.250816 -2.210446 31 1 0 -2.021121 -1.596683 -2.397970 32 1 0 0.274173 -1.223460 0.808385 33 8 0 0.466555 0.053254 -0.821561 34 8 0 2.148979 -0.661914 0.557771 35 8 0 1.747844 -2.244263 -2.033439 36 1 0 2.664313 -2.479751 -1.779900 37 8 0 -1.179158 -3.411362 -0.267529 38 1 0 -0.854118 -4.325208 -0.280036 39 6 0 -1.178895 0.979353 -2.333938 40 8 0 -0.701935 2.117654 -1.810594 41 8 0 -2.136857 0.928501 -3.079839 42 6 0 -1.324714 3.339720 -2.282252 43 1 0 -0.728927 4.144715 -1.853966 44 1 0 -1.303362 3.374287 -3.372691 45 1 0 -2.361282 3.395120 -1.940620 46 6 0 3.749994 1.137814 0.303488 47 6 0 5.185963 0.104469 1.901202 48 6 0 4.860480 -1.289468 1.347092 49 6 0 4.422163 -1.192809 -0.119050 50 6 0 3.242630 -0.222754 -0.252873 51 1 0 4.621334 1.439457 -0.287945 52 1 0 4.034896 -1.711037 1.925527 53 1 0 5.256169 -0.793776 -0.716482 54 1 0 2.932229 -0.124672 -1.296466 55 1 0 5.291643 0.079815 2.989650 56 8 0 4.124128 1.016941 1.669089 57 8 0 6.391138 0.501835 1.277737 58 1 0 6.774995 1.241794 1.775089 59 8 0 5.948626 -2.188673 1.471431 60 1 0 6.750456 -1.689380 1.231974 61 8 0 4.064528 -2.480693 -0.603805 62 1 0 4.742079 -3.098099 -0.271899 63 6 0 2.659825 2.206782 0.230076 64 8 0 2.551120 2.946757 -0.884641 65 8 0 1.855985 2.379251 1.122384 66 6 0 3.515653 2.912384 -1.953541 67 1 0 4.500342 3.238099 -1.606346 68 1 0 3.579196 1.919766 -2.408099 69 1 0 3.143838 3.621834 -2.692575 70 19 0 -0.606467 1.562616 1.278382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386715 0.0581884 0.0566730 Leave Link 202 at Thu Oct 23 00:50:34 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.2568831917 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= 70 NActive= 70 NUniq= 70 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 00:50:34 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:50:36 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:50:36 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0549-185347/Gau-62979.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 00:50:37 2014, MaxMem= 1048576000 cpu: 10.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00143763176 DIIS: error= 2.98D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00143763176 IErMin= 1 ErrMin= 2.98D-08 ErrMax= 2.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=7.46D-07 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -2772.00143763 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0072 KE= 2.752220836597D+03 PE=-1.846674709794D+04 EE= 6.949267940520D+03 Leave Link 502 at Thu Oct 23 00:51:00 2014, MaxMem= 1048576000 cpu: 176.4 (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: 1 668 NBasis= 668 NAE= 159 NBE= 159 NFC= 0 NFV= 0 NROrb= 668 NOA= 159 NOB= 159 NVA= 509 NVB= 509 Leave Link 801 at Thu Oct 23 00:51:00 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 70. Will process 71 centers per pass. Leave Link 1101 at Thu Oct 23 00:51:01 2014, MaxMem= 1048576000 cpu: 13.2 (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 00:51:01 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 70. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575336. G2DrvN: will do 71 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 01:02:49 2014, MaxMem= 1048576000 cpu: 5646.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111 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= 1048574628 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= 880000000 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 213 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 8.09D-14 1.00D-09 XBig12= 1.85D+02 3.08D+00. AX will form 72 AO Fock derivatives at one time. 210 vectors produced by pass 1 Test12= 8.09D-14 1.00D-09 XBig12= 4.63D+01 1.31D+00. 210 vectors produced by pass 2 Test12= 8.09D-14 1.00D-09 XBig12= 3.58D-01 4.94D-02. 210 vectors produced by pass 3 Test12= 8.09D-14 1.00D-09 XBig12= 1.72D-03 2.89D-03. 210 vectors produced by pass 4 Test12= 8.09D-14 1.00D-09 XBig12= 3.13D-06 1.13D-04. 180 vectors produced by pass 5 Test12= 8.09D-14 1.00D-09 XBig12= 3.37D-09 3.54D-06. 15 vectors produced by pass 6 Test12= 8.09D-14 1.00D-09 XBig12= 3.10D-12 1.23D-07. 3 vectors produced by pass 7 Test12= 8.09D-14 1.00D-09 XBig12= 2.95D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 1251 with 213 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.35 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 02:01:07 2014, MaxMem= 1048576000 cpu: 27919.6 (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 -- -129.85838 -19.32233 -19.30879 -19.30194 -19.29407 Alpha occ. eigenvalues -- -19.28406 -19.27649 -19.27577 -19.27174 -19.26947 Alpha occ. eigenvalues -- -19.26786 -19.26399 -19.26129 -19.25244 -19.25119 Alpha occ. eigenvalues -- -19.25045 -19.24421 -19.23976 -19.23315 -13.29410 Alpha occ. eigenvalues -- -10.63610 -10.63576 -10.63524 -10.44291 -10.43687 Alpha occ. eigenvalues -- -10.43582 -10.40154 -10.39363 -10.39220 -10.37266 Alpha occ. eigenvalues -- -10.36820 -10.36789 -10.36429 -10.35966 -10.35697 Alpha occ. eigenvalues -- -10.35406 -10.35077 -10.34894 -10.34699 -10.34295 Alpha occ. eigenvalues -- -10.33849 -10.33642 -10.33298 -10.29973 -1.46209 Alpha occ. eigenvalues -- -1.23100 -1.21732 -1.21552 -1.19894 -1.19323 Alpha occ. eigenvalues -- -1.18258 -1.15004 -1.14575 -1.14096 -1.13609 Alpha occ. eigenvalues -- -1.13159 -1.12833 -1.12709 -1.12112 -1.12066 Alpha occ. eigenvalues -- -1.11542 -1.11062 -1.10192 -0.91948 -0.90916 Alpha occ. eigenvalues -- -0.90143 -0.87779 -0.87383 -0.86519 -0.84378 Alpha occ. eigenvalues -- -0.83943 -0.83148 -0.83013 -0.82780 -0.82325 Alpha occ. eigenvalues -- -0.78666 -0.77865 -0.77263 -0.76077 -0.75648 Alpha occ. eigenvalues -- -0.74298 -0.70887 -0.69523 -0.69107 -0.68846 Alpha occ. eigenvalues -- -0.67842 -0.66586 -0.65614 -0.65212 -0.64864 Alpha occ. eigenvalues -- -0.64628 -0.64138 -0.63904 -0.63000 -0.62515 Alpha occ. eigenvalues -- -0.62082 -0.61287 -0.60420 -0.60261 -0.60073 Alpha occ. eigenvalues -- -0.59433 -0.59299 -0.58987 -0.58352 -0.58016 Alpha occ. eigenvalues -- -0.57884 -0.57444 -0.57130 -0.56838 -0.56342 Alpha occ. eigenvalues -- -0.55729 -0.55151 -0.54854 -0.54161 -0.53685 Alpha occ. eigenvalues -- -0.53407 -0.52855 -0.52546 -0.52111 -0.51852 Alpha occ. eigenvalues -- -0.51059 -0.50871 -0.50695 -0.50571 -0.50303 Alpha occ. eigenvalues -- -0.49553 -0.48688 -0.48473 -0.47808 -0.47340 Alpha occ. eigenvalues -- -0.46358 -0.46093 -0.45970 -0.45624 -0.45276 Alpha occ. eigenvalues -- -0.44840 -0.44418 -0.43885 -0.43246 -0.43038 Alpha occ. eigenvalues -- -0.42565 -0.42434 -0.41344 -0.41032 -0.40853 Alpha occ. eigenvalues -- -0.40629 -0.40445 -0.40156 -0.39969 -0.39723 Alpha occ. eigenvalues -- -0.39230 -0.39097 -0.38929 -0.38037 -0.36580 Alpha occ. eigenvalues -- -0.36253 -0.35254 -0.34765 -0.33986 Alpha virt. eigenvalues -- -0.13151 -0.11753 -0.11707 -0.10456 -0.08251 Alpha virt. eigenvalues -- -0.07863 -0.07453 -0.06755 -0.04250 -0.03953 Alpha virt. eigenvalues -- -0.03419 -0.02360 -0.01921 -0.01643 -0.01232 Alpha virt. eigenvalues -- -0.00370 -0.00284 0.00089 0.00378 0.00903 Alpha virt. eigenvalues -- 0.01361 0.01990 0.02442 0.02464 0.02815 Alpha virt. eigenvalues -- 0.03389 0.03505 0.03857 0.04209 0.04640 Alpha virt. eigenvalues -- 0.04759 0.05157 0.05326 0.05689 0.05879 Alpha virt. eigenvalues -- 0.06299 0.06450 0.07011 0.07095 0.07473 Alpha virt. eigenvalues -- 0.07698 0.07978 0.08207 0.08395 0.08526 Alpha virt. eigenvalues -- 0.09020 0.09415 0.09799 0.10082 0.10255 Alpha virt. eigenvalues -- 0.10836 0.10999 0.11176 0.11480 0.11991 Alpha virt. eigenvalues -- 0.12541 0.12865 0.12995 0.13729 0.14287 Alpha virt. eigenvalues -- 0.14842 0.15679 0.15744 0.16240 0.16697 Alpha virt. eigenvalues -- 0.17378 0.17585 0.18083 0.18560 0.19074 Alpha virt. eigenvalues -- 0.19899 0.20119 0.20800 0.21253 0.21832 Alpha virt. eigenvalues -- 0.22230 0.22481 0.23864 0.24247 0.24885 Alpha virt. eigenvalues -- 0.26025 0.26472 0.29151 0.30680 0.30942 Alpha virt. eigenvalues -- 0.31691 0.32302 0.33078 0.36365 0.39565 Alpha virt. eigenvalues -- 0.40024 0.40322 0.40983 0.41660 0.41825 Alpha virt. eigenvalues -- 0.42915 0.43065 0.43158 0.43875 0.44252 Alpha virt. eigenvalues -- 0.44951 0.45429 0.45659 0.46060 0.46362 Alpha virt. eigenvalues -- 0.46411 0.46690 0.47348 0.47984 0.48197 Alpha virt. eigenvalues -- 0.48749 0.49117 0.49235 0.49803 0.50405 Alpha virt. eigenvalues -- 0.51098 0.51276 0.51766 0.51958 0.52782 Alpha virt. eigenvalues -- 0.53280 0.53700 0.54062 0.54611 0.54983 Alpha virt. eigenvalues -- 0.55827 0.57060 0.57581 0.57923 0.58346 Alpha virt. eigenvalues -- 0.58756 0.59563 0.60529 0.60725 0.61218 Alpha virt. eigenvalues -- 0.61423 0.61964 0.62441 0.63661 0.64637 Alpha virt. eigenvalues -- 0.65114 0.65777 0.66659 0.66781 0.68234 Alpha virt. eigenvalues -- 0.69080 0.69259 0.69589 0.69964 0.71078 Alpha virt. eigenvalues -- 0.71639 0.72510 0.72632 0.73362 0.73856 Alpha virt. eigenvalues -- 0.74072 0.74472 0.74836 0.75123 0.75406 Alpha virt. eigenvalues -- 0.75505 0.75652 0.76144 0.76370 0.76714 Alpha virt. eigenvalues -- 0.76850 0.77510 0.77972 0.78180 0.78395 Alpha virt. eigenvalues -- 0.79236 0.79998 0.80417 0.80782 0.81768 Alpha virt. eigenvalues -- 0.81811 0.82242 0.82567 0.83166 0.83677 Alpha virt. eigenvalues -- 0.84070 0.84994 0.85653 0.86069 0.86315 Alpha virt. eigenvalues -- 0.86990 0.87692 0.88331 0.88501 0.88694 Alpha virt. eigenvalues -- 0.89441 0.90253 0.90365 0.90828 0.91302 Alpha virt. eigenvalues -- 0.92216 0.92626 0.93545 0.94149 0.94811 Alpha virt. eigenvalues -- 0.95451 0.95548 0.95755 0.96223 0.96792 Alpha virt. eigenvalues -- 0.97267 0.98456 0.99275 0.99916 1.00334 Alpha virt. eigenvalues -- 1.00762 1.01500 1.01981 1.02451 1.03035 Alpha virt. eigenvalues -- 1.03433 1.04628 1.05645 1.06170 1.06885 Alpha virt. eigenvalues -- 1.07647 1.07802 1.08603 1.09053 1.09706 Alpha virt. eigenvalues -- 1.10318 1.10994 1.11863 1.12354 1.13213 Alpha virt. eigenvalues -- 1.14711 1.15480 1.16290 1.17016 1.17402 Alpha virt. eigenvalues -- 1.18474 1.19788 1.20149 1.21606 1.22141 Alpha virt. eigenvalues -- 1.22980 1.23875 1.24487 1.25315 1.26738 Alpha virt. eigenvalues -- 1.27155 1.27724 1.28122 1.28984 1.29075 Alpha virt. eigenvalues -- 1.30473 1.30741 1.31179 1.31643 1.32508 Alpha virt. eigenvalues -- 1.33483 1.34725 1.35517 1.36134 1.36763 Alpha virt. eigenvalues -- 1.37501 1.38425 1.39884 1.40456 1.41259 Alpha virt. eigenvalues -- 1.41565 1.42185 1.43217 1.44517 1.45775 Alpha virt. eigenvalues -- 1.46417 1.46867 1.47721 1.48106 1.48758 Alpha virt. eigenvalues -- 1.49232 1.49912 1.52082 1.52567 1.53376 Alpha virt. eigenvalues -- 1.54032 1.54474 1.55188 1.55826 1.56568 Alpha virt. eigenvalues -- 1.56731 1.57492 1.57970 1.58204 1.58664 Alpha virt. eigenvalues -- 1.60595 1.61435 1.62170 1.62856 1.63211 Alpha virt. eigenvalues -- 1.63939 1.64563 1.65189 1.65985 1.66391 Alpha virt. eigenvalues -- 1.67076 1.67451 1.68277 1.68617 1.69064 Alpha virt. eigenvalues -- 1.69540 1.70076 1.70861 1.71316 1.71991 Alpha virt. eigenvalues -- 1.72079 1.73026 1.73503 1.73723 1.74553 Alpha virt. eigenvalues -- 1.74830 1.75215 1.75634 1.76224 1.77232 Alpha virt. eigenvalues -- 1.77472 1.77989 1.79248 1.79917 1.81047 Alpha virt. eigenvalues -- 1.81221 1.81780 1.82033 1.82858 1.83969 Alpha virt. eigenvalues -- 1.84181 1.84938 1.85401 1.85764 1.86324 Alpha virt. eigenvalues -- 1.86963 1.88046 1.88350 1.89258 1.90245 Alpha virt. eigenvalues -- 1.90463 1.91143 1.91930 1.92119 1.92894 Alpha virt. eigenvalues -- 1.93223 1.94154 1.94761 1.95191 1.96166 Alpha virt. eigenvalues -- 1.96453 1.97382 1.98127 1.98200 1.98407 Alpha virt. eigenvalues -- 1.99237 2.00162 2.00243 2.01326 2.02112 Alpha virt. eigenvalues -- 2.02476 2.03103 2.04158 2.04735 2.05088 Alpha virt. eigenvalues -- 2.05519 2.06261 2.07295 2.08261 2.08676 Alpha virt. eigenvalues -- 2.09551 2.10214 2.10708 2.11357 2.11641 Alpha virt. eigenvalues -- 2.11825 2.12574 2.13462 2.14775 2.15322 Alpha virt. eigenvalues -- 2.15498 2.15965 2.17359 2.18271 2.18926 Alpha virt. eigenvalues -- 2.19555 2.19910 2.20529 2.21133 2.22174 Alpha virt. eigenvalues -- 2.25317 2.25504 2.26898 2.27244 2.28429 Alpha virt. eigenvalues -- 2.29163 2.29802 2.32825 2.33506 2.34375 Alpha virt. eigenvalues -- 2.34643 2.35765 2.37562 2.38562 2.38750 Alpha virt. eigenvalues -- 2.39589 2.39847 2.40327 2.41890 2.43060 Alpha virt. eigenvalues -- 2.43640 2.44280 2.44772 2.45727 2.45991 Alpha virt. eigenvalues -- 2.47078 2.47956 2.48676 2.49757 2.50079 Alpha virt. eigenvalues -- 2.52297 2.52678 2.54351 2.54759 2.55595 Alpha virt. eigenvalues -- 2.56233 2.56997 2.58035 2.58625 2.60082 Alpha virt. eigenvalues -- 2.60442 2.61521 2.62643 2.63753 2.64069 Alpha virt. eigenvalues -- 2.65378 2.67070 2.68108 2.69397 2.70469 Alpha virt. eigenvalues -- 2.72376 2.72553 2.73494 2.74187 2.78359 Alpha virt. eigenvalues -- 2.79947 2.80098 2.80265 2.82063 2.82857 Alpha virt. eigenvalues -- 2.84260 2.85007 2.86479 2.88060 2.88847 Alpha virt. eigenvalues -- 2.91441 2.91996 2.93008 2.93652 2.94993 Alpha virt. eigenvalues -- 2.95983 2.96591 2.99535 3.00242 3.02446 Alpha virt. eigenvalues -- 3.02981 3.05805 3.07701 3.08430 3.15274 Alpha virt. eigenvalues -- 3.69294 3.69563 3.74020 3.75531 3.83198 Alpha virt. eigenvalues -- 3.84983 3.87543 3.87880 3.90445 3.93387 Alpha virt. eigenvalues -- 3.95526 3.98205 4.00879 4.03989 4.05896 Alpha virt. eigenvalues -- 4.12473 4.13565 4.16375 4.19090 4.19935 Alpha virt. eigenvalues -- 4.20016 4.21034 4.24635 4.26606 4.28865 Alpha virt. eigenvalues -- 4.29783 4.34347 4.35236 4.41934 4.45279 Alpha virt. eigenvalues -- 4.48399 4.52116 4.53389 4.54148 4.59767 Alpha virt. eigenvalues -- 4.61611 4.65277 4.74451 4.84951 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.258703 2 C 0.314516 3 C 0.110256 4 C 0.068477 5 C -0.206937 6 H 0.185755 7 H 0.134610 8 H 0.169686 9 H 0.193901 10 O -0.504835 11 O -0.539677 12 O -0.639653 13 H 0.435279 14 O -0.604562 15 H 0.403931 16 C 0.611496 17 O -0.405816 18 O -0.489249 19 C -0.244482 20 H 0.185950 21 H 0.200595 22 H 0.205633 23 C 0.046217 24 C 0.354979 25 C 0.044561 26 C 0.120818 27 C 0.060896 28 H 0.221908 29 H 0.158331 30 H 0.171944 31 H 0.197908 32 H 0.164125 33 O -0.554025 34 O -0.489770 35 O -0.663460 36 H 0.450287 37 O -0.620384 38 H 0.417158 39 C 0.643211 40 O -0.447625 41 O -0.486166 42 C -0.253082 43 H 0.200830 44 H 0.206170 45 H 0.186174 46 C 0.032513 47 C 0.284734 48 C 0.089045 49 C 0.133262 50 C 0.059192 51 H 0.166790 52 H 0.187462 53 H 0.148245 54 H 0.181988 55 H 0.175231 56 O -0.472332 57 O -0.629063 58 H 0.423748 59 O -0.636074 60 H 0.416197 61 O -0.671069 62 H 0.431836 63 C 0.672580 64 O -0.438094 65 O -0.486325 66 C -0.249216 67 H 0.190264 68 H 0.175770 69 H 0.205071 70 K 0.633665 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258703 2 C 0.508417 3 C 0.296011 4 C 0.203086 5 C -0.037252 10 O -0.504835 11 O -0.539677 12 O -0.204374 14 O -0.200630 16 C 0.611496 17 O -0.405816 18 O -0.489249 19 C 0.347695 23 C 0.268125 24 C 0.519104 25 C 0.202892 26 C 0.292762 27 C 0.258804 33 O -0.554025 34 O -0.489770 35 O -0.213174 37 O -0.203227 39 C 0.643211 40 O -0.447625 41 O -0.486166 42 C 0.340092 46 C 0.199302 47 C 0.459966 48 C 0.276508 49 C 0.281507 50 C 0.241180 56 O -0.472332 57 O -0.205315 59 O -0.219877 61 O -0.239233 63 C 0.672580 64 O -0.438094 65 O -0.486325 66 C 0.321889 70 K 0.633665 APT charges: 1 1 C 0.329274 2 C 0.884113 3 C 0.338748 4 C 0.533184 5 C -0.220836 6 H -0.009649 7 H -0.097230 8 H 0.040470 9 H 0.008715 10 O -0.752225 11 O -0.863095 12 O -0.610506 13 H 0.335561 14 O -0.599919 15 H 0.262928 16 C 1.278961 17 O -0.845696 18 O -0.848492 19 C 0.450245 20 H 0.003729 21 H 0.014029 22 H 0.022530 23 C 0.342614 24 C 0.952259 25 C 0.283171 26 C 0.430228 27 C 0.423760 28 H 0.016516 29 H -0.029655 30 H -0.052328 31 H 0.019012 32 H -0.066164 33 O -0.788145 34 O -0.840500 35 O -0.694715 36 H 0.414772 37 O -0.576783 38 H 0.258004 39 C 1.031273 40 O -0.795181 41 O -0.737865 42 C 0.463495 43 H 0.020120 44 H 0.011227 45 H -0.018700 46 C 0.288333 47 C 0.892509 48 C 0.370399 49 C 0.379384 50 C 0.428869 51 H -0.016820 52 H 0.002758 53 H -0.060706 54 H 0.000393 55 H -0.053754 56 O -0.748006 57 O -0.664033 58 H 0.284160 59 O -0.629112 60 H 0.300390 61 O -0.683582 62 H 0.304397 63 C 1.145841 64 O -0.782838 65 O -0.822430 66 C 0.452385 67 H -0.009652 68 H -0.020756 69 H 0.025455 70 K 0.895167 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.329274 2 C 0.892828 3 C 0.329099 4 C 0.435954 5 C -0.180366 10 O -0.752225 11 O -0.863095 12 O -0.274945 14 O -0.336992 16 C 1.278961 17 O -0.845696 18 O -0.848492 19 C 0.490533 23 C 0.359129 24 C 0.886095 25 C 0.253516 26 C 0.377900 27 C 0.442773 33 O -0.788145 34 O -0.840500 35 O -0.279944 37 O -0.318779 39 C 1.031273 40 O -0.795181 41 O -0.737865 42 C 0.476142 46 C 0.271513 47 C 0.838755 48 C 0.373157 49 C 0.318678 50 C 0.429262 56 O -0.748006 57 O -0.379874 59 O -0.328722 61 O -0.379186 63 C 1.145841 64 O -0.782838 65 O -0.822430 66 C 0.447432 70 K 0.895167 Electronic spatial extent (au): = 20777.1705 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3105 Y= 3.0835 Z= -0.2367 Tot= 5.3051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.4695 YY= -186.3382 ZZ= -222.6892 XY= 1.9941 XZ= -19.8395 YZ= -14.7713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.0295 YY= -0.8392 ZZ= -37.1902 XY= 1.9941 XZ= -19.8395 YZ= -14.7713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 324.4141 YYY= 5.5503 ZZZ= -28.9915 XYY= -23.6717 XXY= 108.6030 XXZ= 151.7890 XZZ= 18.4023 YZZ= 18.7977 YYZ= -64.6236 XYZ= 44.2275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13658.9888 YYYY= -3577.4594 ZZZZ= -4534.3169 XXXY= 132.8290 XXXZ= -295.3653 YYYX= -119.6902 YYYZ= 63.7722 ZZZX= -175.1298 ZZZY= -57.7984 XXYY= -2913.1618 XXZZ= -3058.5575 YYZZ= -1349.5857 XXYZ= -88.8532 YYXZ= -92.0497 ZZXY= 201.4663 N-N= 5.993256883192D+03 E-N=-1.846674710709D+04 KE= 2.752220836597D+03 Exact polarizability: 305.488 -1.768 266.189 6.653 -13.609 254.382 Approx polarizability: 392.657 3.107 390.368 7.305 -15.718 390.379 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 02:01:08 2014, MaxMem= 1048576000 cpu: 6.2 (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 02:01:08 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 02:01:08 2014, MaxMem= 1048576000 cpu: 0.1 (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 02:12:09 2014, MaxMem= 1048576000 cpu: 5271.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.69588683D+00 1.21314206D+00-9.31347235D-02 Polarizability= 3.05488195D+02-1.76752993D+00 2.66189116D+02 6.65313732D+00-1.36092010D+01 2.54382017D+02 Full mass-weighted force constant matrix: Low frequencies --- -2.6215 -0.0019 0.0004 0.0014 5.2274 7.6374 Low frequencies --- 14.3795 21.6314 27.5465 Diagonal vibrational polarizability: 321.4605616 183.6237428 262.4642253 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 -- 14.2772 21.5927 27.5142 Red. masses -- 7.0829 6.2376 6.0595 Frc consts -- 0.0009 0.0017 0.0027 IR Inten -- 0.4946 0.1707 0.8874 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.03 0.01 -0.02 0.03 0.02 0.02 0.02 2 6 0.01 0.00 -0.01 -0.01 0.04 -0.02 0.01 0.00 0.04 3 6 -0.01 0.01 0.04 0.00 0.09 0.00 0.00 -0.02 0.04 4 6 0.00 0.00 0.07 0.05 0.08 0.05 -0.01 -0.02 0.02 5 6 0.05 -0.02 0.06 0.05 0.02 0.06 0.00 0.00 0.01 6 1 0.00 0.01 0.05 -0.01 0.11 -0.01 0.00 -0.03 0.06 7 1 -0.02 0.02 0.06 0.08 0.08 0.07 -0.02 -0.03 0.01 8 1 0.07 -0.03 0.08 0.06 0.01 0.10 -0.01 0.01 0.01 9 1 0.00 0.00 -0.03 -0.04 0.04 -0.05 0.02 -0.01 0.05 10 8 0.05 -0.03 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.04 11 8 0.00 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.00 12 8 -0.05 0.04 0.03 -0.01 0.12 0.00 -0.02 -0.04 0.04 13 1 -0.04 0.03 0.03 0.04 0.09 0.02 -0.02 -0.06 0.03 14 8 0.00 0.01 0.12 0.07 0.14 0.04 -0.01 -0.03 0.03 15 1 0.00 0.01 0.15 0.11 0.15 0.06 -0.01 -0.03 0.01 16 6 0.12 -0.06 0.01 0.00 -0.08 0.05 0.02 0.04 0.02 17 8 0.18 -0.10 0.02 -0.03 -0.11 0.01 0.04 0.05 0.03 18 8 0.11 -0.05 0.00 0.02 -0.11 0.09 0.01 0.06 0.00 19 6 0.19 -0.11 0.04 -0.05 -0.08 -0.04 0.05 0.03 0.05 20 1 0.15 -0.11 0.09 -0.03 -0.04 -0.03 0.04 0.01 0.05 21 1 0.18 -0.10 0.00 -0.07 -0.07 -0.06 0.07 0.03 0.05 22 1 0.24 -0.15 0.05 -0.07 -0.10 -0.05 0.06 0.03 0.05 23 6 -0.03 0.02 -0.06 0.02 -0.03 0.00 -0.01 -0.03 -0.03 24 6 -0.04 0.03 -0.04 -0.01 -0.02 0.02 0.00 0.00 -0.02 25 6 -0.02 0.03 -0.03 -0.02 -0.03 0.04 0.00 0.00 -0.01 26 6 -0.01 0.02 -0.07 -0.02 -0.01 0.02 -0.01 -0.02 0.01 27 6 -0.02 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 28 1 -0.03 0.02 -0.06 0.04 -0.05 0.02 -0.01 -0.06 -0.02 29 1 -0.03 0.03 -0.02 -0.04 -0.03 0.05 0.02 0.01 -0.02 30 1 0.02 0.04 -0.08 -0.02 -0.02 0.02 -0.02 -0.03 0.02 31 1 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.04 0.02 32 1 -0.07 0.04 -0.06 -0.01 -0.01 0.03 -0.01 0.01 -0.02 33 8 -0.02 0.03 -0.07 0.00 -0.03 0.02 -0.01 0.00 -0.03 34 8 -0.06 0.05 -0.01 0.00 -0.03 0.02 -0.01 0.00 -0.02 35 8 0.01 0.02 -0.01 -0.01 -0.06 0.04 -0.02 0.00 -0.03 36 1 0.00 0.01 0.01 -0.01 -0.04 0.06 -0.01 0.03 -0.04 37 8 -0.02 -0.02 -0.10 -0.05 0.00 0.01 0.01 0.00 0.04 38 1 0.00 -0.01 -0.11 -0.06 0.00 0.02 0.02 0.00 0.06 39 6 -0.04 0.01 -0.06 0.07 0.00 -0.04 0.00 -0.04 -0.07 40 8 -0.02 0.02 -0.09 0.19 -0.01 -0.14 0.08 -0.02 -0.19 41 8 -0.06 0.00 -0.03 0.03 0.01 0.02 -0.04 -0.06 -0.01 42 6 -0.03 0.01 -0.10 0.25 0.01 -0.17 0.09 -0.03 -0.24 43 1 -0.02 0.02 -0.12 0.32 -0.01 -0.23 0.12 -0.02 -0.31 44 1 -0.05 0.00 -0.10 0.21 -0.04 -0.17 0.06 -0.10 -0.25 45 1 -0.02 0.01 -0.08 0.27 0.09 -0.13 0.10 0.01 -0.22 46 6 -0.01 0.01 0.01 -0.05 0.01 -0.03 -0.01 0.01 0.06 47 6 -0.11 0.00 0.09 -0.01 0.07 -0.03 0.00 -0.07 0.02 48 6 -0.11 0.00 0.10 0.02 0.05 0.00 0.00 -0.04 -0.05 49 6 -0.05 -0.02 0.08 0.00 0.02 0.01 0.00 0.03 -0.04 50 6 -0.03 0.01 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.00 51 1 0.02 -0.03 0.04 -0.06 0.02 -0.04 -0.01 0.04 0.08 52 1 -0.15 0.03 0.08 0.04 0.05 0.02 0.00 -0.07 -0.07 53 1 -0.02 -0.04 0.11 -0.01 0.02 -0.01 0.00 0.06 -0.02 54 1 0.01 -0.01 0.01 -0.03 -0.04 0.00 0.00 0.08 0.00 55 1 -0.16 0.02 0.10 0.01 0.10 -0.03 0.00 -0.11 0.02 56 8 -0.08 0.02 0.03 -0.03 0.04 -0.03 0.00 -0.06 0.06 57 8 -0.07 -0.03 0.14 -0.02 0.09 -0.05 0.00 -0.04 0.04 58 1 -0.08 -0.03 0.14 -0.03 0.11 -0.07 0.00 -0.06 0.07 59 8 -0.14 -0.02 0.17 0.04 0.08 0.01 0.00 -0.05 -0.09 60 1 -0.12 -0.04 0.19 0.03 0.10 -0.01 0.00 -0.04 -0.07 61 8 -0.05 -0.02 0.09 0.01 0.00 0.04 0.01 0.04 -0.10 62 1 -0.08 -0.02 0.13 0.03 0.02 0.04 0.01 0.04 -0.11 63 6 0.02 0.04 -0.06 -0.08 -0.01 -0.03 -0.01 0.00 0.12 64 8 0.08 0.01 -0.08 -0.11 -0.03 -0.04 0.01 0.09 0.17 65 8 -0.01 0.08 -0.09 -0.07 -0.02 -0.02 -0.04 -0.07 0.11 66 6 0.12 -0.05 -0.04 -0.13 -0.04 -0.06 0.04 0.18 0.19 67 1 0.12 -0.06 -0.02 -0.13 -0.02 -0.09 0.03 0.15 0.24 68 1 0.11 -0.06 -0.01 -0.13 -0.05 -0.04 0.05 0.22 0.11 69 1 0.17 -0.06 -0.08 -0.16 -0.07 -0.07 0.05 0.25 0.25 70 19 0.02 0.04 -0.05 -0.04 -0.07 0.04 -0.08 0.01 -0.08 4 5 6 A A A Frequencies -- 34.1244 40.4345 42.8710 Red. masses -- 6.2394 6.3639 6.2454 Frc consts -- 0.0043 0.0061 0.0068 IR Inten -- 0.0930 1.2725 5.1268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.06 0.01 0.02 0.07 0.04 0.02 2 6 -0.04 0.02 -0.04 0.00 0.03 -0.01 0.07 0.00 0.04 3 6 -0.02 0.04 -0.05 0.02 0.09 0.01 0.05 -0.02 0.04 4 6 -0.02 0.03 -0.03 0.12 0.10 0.02 0.05 -0.01 0.01 5 6 0.00 0.02 -0.03 0.11 0.05 0.03 0.05 0.02 0.00 6 1 -0.03 0.04 -0.07 0.00 0.14 0.04 0.06 -0.02 0.07 7 1 -0.01 0.04 -0.03 0.18 0.06 0.04 0.04 -0.02 -0.01 8 1 0.03 0.02 -0.03 0.13 0.05 0.05 0.02 0.02 -0.01 9 1 -0.04 0.02 -0.06 -0.04 0.04 -0.03 0.07 0.00 0.07 10 8 -0.05 0.00 -0.05 0.02 0.02 0.00 0.10 0.04 0.04 11 8 -0.03 0.02 -0.02 0.02 0.00 -0.02 0.07 -0.01 0.00 12 8 0.00 0.05 -0.05 -0.02 0.07 0.01 0.03 -0.05 0.05 13 1 0.02 0.04 -0.03 0.00 0.04 -0.01 -0.01 -0.02 0.02 14 8 -0.01 0.04 -0.02 0.15 0.20 -0.01 0.05 -0.02 0.01 15 1 -0.02 0.04 0.03 0.21 0.21 0.05 0.04 -0.03 -0.02 16 6 0.03 0.01 -0.06 0.04 -0.03 0.03 0.04 0.08 0.03 17 8 0.19 -0.09 -0.06 -0.02 -0.02 0.01 0.01 0.12 0.04 18 8 -0.06 0.11 -0.07 0.09 -0.08 0.06 0.04 0.08 0.02 19 6 0.27 -0.20 0.00 -0.06 0.04 -0.03 0.01 0.12 0.03 20 1 0.19 -0.28 0.04 -0.02 0.09 -0.03 0.02 0.11 0.01 21 1 0.34 -0.16 -0.02 -0.10 0.03 -0.03 0.01 0.11 0.06 22 1 0.34 -0.23 0.02 -0.09 0.04 -0.04 -0.01 0.14 0.03 23 6 0.02 -0.01 0.03 0.01 -0.05 -0.04 0.02 0.02 -0.04 24 6 -0.01 -0.01 0.06 0.01 -0.01 -0.01 0.01 -0.02 -0.05 25 6 -0.02 -0.01 0.06 0.00 -0.03 0.02 0.02 -0.01 -0.08 26 6 -0.02 0.00 0.06 0.00 -0.04 0.03 0.03 0.01 -0.12 27 6 0.00 0.00 0.01 0.01 -0.04 0.00 0.02 0.02 -0.04 28 1 0.04 -0.01 0.05 0.00 -0.06 -0.04 0.00 0.04 -0.05 29 1 -0.03 -0.01 0.07 0.00 -0.02 0.04 0.00 -0.02 -0.09 30 1 -0.02 -0.04 0.08 -0.01 -0.06 0.05 0.05 0.08 -0.17 31 1 0.03 0.00 -0.01 0.01 -0.05 0.00 -0.01 0.04 -0.02 32 1 0.00 0.01 0.06 0.00 0.01 -0.01 -0.02 -0.04 -0.07 33 8 0.00 -0.01 0.05 0.02 -0.03 -0.05 0.03 0.00 -0.04 34 8 0.00 -0.02 0.04 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 35 8 -0.02 -0.02 0.06 0.00 -0.06 0.01 0.05 0.02 -0.05 36 1 -0.02 -0.03 0.06 0.00 -0.03 0.02 0.05 0.02 -0.03 37 8 -0.04 0.04 0.08 -0.01 0.00 0.05 0.01 -0.08 -0.19 38 1 -0.05 0.03 0.11 -0.01 0.00 0.09 0.03 -0.07 -0.25 39 6 0.03 -0.01 0.01 -0.01 -0.07 -0.05 0.01 0.03 0.00 40 8 -0.03 -0.01 0.06 -0.18 -0.07 0.09 0.00 0.02 0.03 41 8 0.07 -0.01 -0.05 0.09 -0.10 -0.18 0.00 0.04 0.01 42 6 -0.02 -0.01 0.04 -0.23 -0.09 0.09 0.00 0.03 0.06 43 1 -0.06 -0.01 0.09 -0.36 -0.06 0.21 0.00 0.02 0.08 44 1 0.05 0.00 0.04 -0.10 -0.02 0.09 -0.02 0.06 0.07 45 1 -0.04 -0.04 -0.03 -0.28 -0.21 -0.04 0.00 0.02 0.08 46 6 0.00 -0.02 0.02 -0.01 0.01 0.01 -0.04 -0.01 0.04 47 6 0.05 0.00 -0.02 -0.01 0.01 0.01 -0.04 -0.01 0.04 48 6 0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 49 6 0.00 -0.02 0.01 0.01 0.02 -0.01 0.01 0.01 0.02 50 6 -0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 51 1 -0.03 0.00 -0.01 -0.01 0.02 0.02 -0.05 0.04 0.05 52 1 0.06 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.03 0.00 53 1 -0.02 -0.02 -0.01 0.01 0.03 0.00 0.02 0.03 0.04 54 1 -0.02 -0.02 0.04 0.01 0.01 -0.01 0.02 -0.01 0.01 55 1 0.09 0.00 -0.03 -0.02 0.01 0.01 -0.06 -0.02 0.05 56 8 0.04 -0.01 0.01 -0.02 0.00 0.01 -0.05 -0.02 0.04 57 8 0.03 -0.01 -0.07 -0.01 0.03 0.02 -0.04 0.01 0.07 58 1 0.05 0.00 -0.08 -0.03 0.03 0.03 -0.06 0.02 0.08 59 8 0.04 -0.01 -0.03 0.02 0.03 0.00 0.00 0.01 0.03 60 1 0.04 -0.01 -0.06 0.01 0.04 0.00 0.00 0.02 0.05 61 8 -0.01 -0.02 0.03 0.03 0.02 -0.02 0.04 0.01 -0.01 62 1 0.00 -0.02 0.02 0.03 0.02 -0.01 0.04 0.01 -0.01 63 6 -0.03 -0.04 0.06 -0.03 0.00 0.01 -0.08 -0.05 0.06 64 8 -0.10 -0.06 0.05 -0.01 0.03 0.03 -0.19 -0.12 0.02 65 8 0.01 -0.04 0.10 -0.05 -0.04 -0.01 -0.03 -0.03 0.10 66 6 -0.15 -0.06 0.00 0.03 0.09 0.06 -0.26 -0.15 -0.04 67 1 -0.14 -0.03 -0.05 0.01 0.10 0.11 -0.25 -0.09 -0.14 68 1 -0.16 -0.06 0.02 0.07 0.11 0.03 -0.26 -0.18 0.02 69 1 -0.20 -0.08 0.01 0.05 0.12 0.08 -0.34 -0.21 -0.06 70 19 -0.06 0.13 -0.07 -0.06 -0.05 -0.08 -0.05 -0.01 -0.07 7 8 9 A A A Frequencies -- 51.6967 57.0390 62.8696 Red. masses -- 6.6258 8.5412 5.8059 Frc consts -- 0.0104 0.0164 0.0135 IR Inten -- 1.4483 6.3511 1.2813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.01 -0.02 -0.03 0.02 -0.01 -0.01 -0.01 2 6 0.01 0.02 0.04 0.00 0.01 -0.02 -0.02 0.00 -0.01 3 6 0.02 0.01 0.02 -0.02 0.00 0.00 -0.02 0.01 -0.02 4 6 0.03 0.02 -0.02 -0.11 -0.03 0.06 -0.02 0.01 0.00 5 6 0.00 0.05 -0.02 -0.06 -0.04 0.05 -0.01 0.00 0.00 6 1 0.01 0.03 0.02 0.01 -0.06 -0.04 -0.02 0.01 -0.04 7 1 0.06 0.00 -0.02 -0.18 0.04 0.05 -0.04 0.02 0.00 8 1 -0.01 0.05 -0.03 -0.09 -0.05 0.07 0.01 0.00 0.00 9 1 -0.01 0.01 0.07 0.02 0.01 -0.04 -0.02 0.01 -0.03 10 8 0.00 0.05 0.04 0.01 -0.02 -0.01 -0.04 -0.01 -0.02 11 8 0.02 -0.01 0.04 -0.01 0.03 -0.02 -0.02 0.01 0.00 12 8 0.03 -0.02 0.02 0.01 0.07 -0.01 0.00 0.03 -0.02 13 1 0.00 0.00 0.01 0.03 0.08 0.04 0.03 0.02 0.00 14 8 0.04 0.04 -0.07 -0.14 -0.13 0.13 -0.03 0.00 0.02 15 1 0.06 0.04 -0.10 -0.22 -0.14 0.17 -0.04 0.00 0.03 16 6 -0.05 0.11 0.02 0.03 -0.05 0.01 0.02 -0.02 -0.02 17 8 0.06 0.02 0.01 -0.03 0.01 0.03 0.01 -0.02 -0.01 18 8 -0.18 0.23 0.03 0.11 -0.13 -0.03 0.04 -0.05 -0.03 19 6 0.18 -0.13 0.02 -0.10 0.10 0.03 -0.02 0.02 0.00 20 1 0.13 -0.26 -0.02 -0.10 0.19 0.09 -0.02 0.05 0.03 21 1 0.31 -0.10 0.07 -0.19 0.09 -0.03 -0.06 0.02 -0.02 22 1 0.18 -0.13 0.02 -0.07 0.08 0.04 0.00 0.02 0.01 23 6 0.00 -0.02 0.01 0.04 0.02 0.02 0.01 -0.02 0.03 24 6 0.01 -0.05 -0.02 0.02 -0.03 0.03 0.03 -0.01 0.01 25 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.03 0.02 0.00 0.00 26 6 -0.02 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.08 27 6 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 0.03 28 1 -0.02 -0.01 -0.01 0.03 0.02 0.01 0.01 -0.02 0.03 29 1 -0.03 -0.06 -0.02 -0.05 -0.04 0.04 0.06 0.00 -0.02 30 1 -0.03 0.01 -0.05 -0.01 0.02 -0.01 -0.05 -0.09 0.12 31 1 -0.03 0.01 0.03 0.02 0.05 -0.02 0.02 -0.03 0.02 32 1 0.02 -0.05 -0.01 0.02 0.00 0.03 0.06 -0.02 0.02 33 8 0.02 -0.04 0.00 0.04 -0.02 0.03 0.00 -0.01 0.03 34 8 0.02 -0.07 -0.03 0.04 -0.07 0.01 0.05 -0.01 -0.03 35 8 -0.01 -0.06 -0.02 0.01 -0.06 0.04 -0.04 0.01 -0.03 36 1 0.00 -0.03 -0.01 0.01 -0.06 0.06 -0.02 0.05 -0.08 37 8 -0.03 -0.05 -0.05 -0.05 0.00 -0.03 0.04 0.07 0.17 38 1 -0.04 -0.05 -0.09 -0.05 0.00 -0.03 0.02 0.07 0.22 39 6 0.01 0.01 0.04 0.06 0.04 0.06 0.01 -0.02 0.02 40 8 0.04 -0.02 0.07 0.07 0.02 0.11 0.02 -0.02 0.02 41 8 0.00 0.04 0.05 0.06 0.09 0.05 0.02 -0.01 0.01 42 6 0.07 0.01 0.11 0.11 0.05 0.14 0.03 -0.01 0.01 43 1 0.12 -0.02 0.11 0.13 0.02 0.17 0.04 -0.02 0.00 44 1 0.04 0.03 0.11 0.14 0.09 0.14 0.04 -0.02 0.01 45 1 0.09 0.05 0.15 0.11 0.07 0.12 0.03 0.00 0.00 46 6 -0.04 -0.02 -0.03 0.00 -0.03 -0.02 -0.01 0.01 0.04 47 6 -0.08 0.01 0.02 0.02 0.02 -0.01 -0.12 -0.07 0.08 48 6 0.00 0.01 -0.02 0.06 0.01 0.01 -0.01 -0.04 -0.07 49 6 0.02 0.01 -0.03 0.04 -0.03 0.01 0.05 0.07 -0.08 50 6 0.00 -0.02 -0.03 0.02 -0.05 0.00 0.02 0.04 -0.04 51 1 -0.01 -0.02 0.02 0.00 -0.04 -0.02 0.04 0.04 0.12 52 1 0.00 -0.04 -0.05 0.07 -0.01 0.02 -0.02 -0.14 -0.15 53 1 0.02 0.04 -0.01 0.03 -0.03 -0.01 0.06 0.15 -0.02 54 1 -0.01 -0.03 -0.03 0.02 -0.07 0.00 0.00 0.07 -0.03 55 1 -0.12 -0.01 0.02 0.02 0.04 -0.01 -0.23 -0.17 0.09 56 8 -0.10 -0.02 -0.01 -0.01 -0.01 -0.02 -0.12 -0.07 0.06 57 8 -0.07 0.07 0.07 0.00 0.05 -0.01 -0.07 0.02 0.24 58 1 -0.12 0.08 0.10 -0.02 0.07 -0.02 -0.15 0.00 0.34 59 8 0.04 0.06 -0.01 0.09 0.05 0.02 0.03 0.01 -0.10 60 1 0.02 0.10 0.02 0.07 0.07 0.00 0.01 0.08 0.01 61 8 0.06 0.01 -0.05 0.04 -0.04 0.04 0.11 0.10 -0.22 62 1 0.07 0.02 -0.06 0.06 -0.03 0.03 0.11 0.09 -0.24 63 6 -0.04 -0.01 -0.08 -0.01 -0.05 -0.06 0.00 0.02 -0.01 64 8 0.06 0.03 -0.07 0.05 -0.01 -0.04 0.00 -0.07 -0.07 65 8 -0.11 -0.04 -0.14 -0.08 -0.09 -0.11 0.01 0.09 -0.01 66 6 0.17 0.08 0.03 0.14 0.06 0.04 -0.01 -0.16 -0.07 67 1 0.13 0.06 0.14 0.11 0.06 0.13 -0.01 -0.12 -0.11 68 1 0.21 0.10 -0.01 0.20 0.08 -0.01 -0.01 -0.20 0.01 69 1 0.24 0.11 0.02 0.19 0.08 0.04 -0.02 -0.22 -0.13 70 19 -0.06 -0.11 0.02 -0.16 0.10 -0.21 0.02 0.04 -0.01 10 11 12 A A A Frequencies -- 70.9303 72.9313 81.4854 Red. masses -- 8.7246 8.1171 5.9676 Frc consts -- 0.0259 0.0254 0.0233 IR Inten -- 3.9855 1.4388 0.8268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 -0.03 -0.02 0.06 0.00 -0.02 -0.02 2 6 -0.01 -0.08 0.04 0.07 0.03 0.04 -0.02 -0.04 0.00 3 6 0.02 -0.05 0.02 0.05 -0.01 0.05 0.01 -0.02 -0.02 4 6 0.16 -0.02 -0.04 0.02 -0.01 0.04 0.07 -0.01 -0.05 5 6 0.09 -0.04 -0.01 -0.07 -0.03 0.07 0.04 -0.02 -0.04 6 1 -0.01 0.03 0.06 0.06 -0.03 0.05 -0.01 0.01 -0.02 7 1 0.29 -0.11 0.00 0.06 -0.01 0.09 0.13 -0.05 -0.03 8 1 0.11 -0.03 -0.03 -0.16 -0.05 0.10 0.08 0.00 -0.05 9 1 -0.03 -0.09 0.05 0.11 0.03 0.04 -0.02 -0.04 0.00 10 8 -0.04 -0.07 0.04 0.08 0.01 0.04 -0.05 -0.04 0.00 11 8 0.00 -0.10 0.08 0.05 0.07 0.02 -0.01 -0.05 0.03 12 8 0.00 -0.12 0.03 0.05 -0.01 0.05 0.02 -0.05 -0.02 13 1 -0.05 -0.11 -0.02 0.02 0.01 0.04 0.00 -0.04 -0.02 14 8 0.22 0.15 -0.17 0.03 -0.02 -0.05 0.10 0.07 -0.11 15 1 0.34 0.16 -0.20 0.02 -0.02 -0.02 0.16 0.07 -0.15 16 6 -0.01 -0.05 0.02 -0.11 -0.02 0.09 0.05 -0.02 -0.03 17 8 -0.04 -0.04 0.02 -0.12 -0.06 0.06 0.06 0.00 -0.01 18 8 0.00 -0.06 0.03 -0.16 0.02 0.14 0.08 -0.05 -0.07 19 6 -0.06 -0.01 0.01 -0.04 -0.15 -0.02 0.02 0.04 0.04 20 1 -0.02 -0.02 -0.04 -0.03 -0.21 -0.08 0.01 0.07 0.07 21 1 -0.07 -0.04 0.07 0.07 -0.12 0.02 -0.04 0.03 0.02 22 1 -0.11 0.04 0.01 -0.10 -0.16 -0.04 0.06 0.06 0.05 23 6 -0.04 0.01 0.08 0.04 0.06 0.00 -0.02 -0.02 0.02 24 6 -0.03 -0.02 0.06 0.07 0.07 -0.02 0.02 -0.01 0.00 25 6 -0.01 0.01 0.00 0.06 0.07 -0.03 0.03 0.00 0.00 26 6 0.01 -0.02 -0.06 0.05 0.06 0.04 0.01 -0.03 0.06 27 6 -0.02 -0.02 0.03 0.05 0.06 0.03 0.00 -0.04 0.03 28 1 -0.01 0.04 0.09 0.03 0.04 0.00 -0.05 -0.01 0.00 29 1 0.00 -0.01 -0.02 0.09 0.08 -0.04 0.06 0.00 -0.02 30 1 0.06 0.07 -0.11 0.00 0.02 0.06 -0.02 -0.08 0.09 31 1 -0.03 0.01 0.03 0.04 0.05 0.03 0.00 -0.06 0.03 32 1 0.00 -0.06 0.07 0.08 0.07 -0.02 0.03 -0.02 0.00 33 8 -0.08 0.00 0.11 0.05 0.08 -0.01 0.00 -0.02 0.00 34 8 -0.02 -0.03 0.03 0.07 0.04 -0.04 0.00 0.04 -0.02 35 8 0.00 0.07 0.02 0.03 0.08 -0.05 -0.02 0.01 -0.03 36 1 0.00 0.04 0.01 0.02 0.04 -0.08 -0.01 0.03 -0.06 37 8 -0.01 -0.13 -0.15 0.10 0.11 0.11 0.06 0.03 0.13 38 1 0.02 -0.12 -0.23 0.10 0.11 0.14 0.05 0.03 0.16 39 6 -0.04 0.00 0.06 0.02 0.04 -0.03 -0.02 0.01 0.08 40 8 -0.01 0.02 0.01 -0.04 0.06 -0.03 0.08 -0.03 0.07 41 8 -0.04 -0.01 0.07 0.05 -0.01 -0.07 -0.07 0.07 0.15 42 6 0.04 0.01 -0.06 -0.06 0.03 -0.09 0.13 0.03 0.15 43 1 0.07 0.01 -0.12 -0.13 0.06 -0.05 0.27 -0.03 0.06 44 1 0.03 -0.06 -0.06 0.02 0.02 -0.09 -0.01 0.02 0.15 45 1 0.04 0.08 -0.06 -0.09 -0.02 -0.17 0.19 0.13 0.29 46 6 -0.02 -0.02 0.00 0.07 0.00 -0.06 -0.01 0.05 -0.05 47 6 -0.01 -0.02 -0.02 0.01 -0.05 -0.01 -0.03 0.01 -0.02 48 6 0.01 -0.02 -0.04 -0.05 -0.04 0.01 -0.11 0.01 0.01 49 6 -0.02 -0.01 -0.03 0.05 -0.03 -0.01 -0.02 0.02 -0.01 50 6 -0.04 -0.02 0.01 0.08 0.00 -0.05 -0.01 0.04 -0.03 51 1 -0.01 -0.04 0.01 0.06 0.03 -0.06 -0.03 0.05 -0.08 52 1 0.04 -0.05 -0.03 -0.12 0.03 -0.03 -0.18 0.10 -0.02 53 1 -0.04 0.01 -0.05 0.10 -0.05 0.04 0.01 0.01 0.03 54 1 -0.06 -0.01 0.01 0.09 -0.01 -0.06 -0.01 0.03 -0.03 55 1 0.00 -0.04 -0.02 -0.03 -0.03 0.00 -0.05 0.04 -0.02 56 8 -0.03 -0.03 0.01 0.08 0.02 -0.06 0.03 0.07 -0.06 57 8 -0.02 0.02 -0.02 0.06 -0.14 0.03 0.00 -0.09 -0.02 58 1 -0.03 0.01 0.00 0.08 -0.15 0.02 0.04 -0.10 -0.05 59 8 0.04 0.01 -0.09 -0.13 -0.12 0.11 -0.20 -0.08 0.11 60 1 0.02 0.04 -0.09 -0.07 -0.19 0.14 -0.14 -0.16 0.12 61 8 -0.01 -0.01 -0.03 0.04 -0.01 -0.05 -0.02 0.03 -0.04 62 1 0.02 0.00 -0.06 -0.03 -0.04 0.02 -0.08 0.01 0.05 63 6 0.01 0.00 -0.02 0.01 -0.06 -0.07 -0.03 0.03 -0.02 64 8 0.06 0.00 -0.03 -0.04 -0.09 -0.09 -0.07 0.07 0.01 65 8 0.00 0.04 -0.04 -0.03 -0.12 -0.09 -0.01 0.00 0.00 66 6 0.10 -0.03 0.00 -0.02 -0.03 -0.08 -0.09 0.13 -0.01 67 1 0.09 -0.05 0.03 -0.05 0.04 -0.07 -0.09 0.13 -0.02 68 1 0.09 -0.03 0.01 0.05 -0.03 -0.06 -0.08 0.15 -0.05 69 1 0.14 -0.02 -0.01 -0.07 -0.07 -0.09 -0.11 0.15 0.02 70 19 -0.07 0.27 0.03 -0.15 0.05 0.00 0.00 -0.04 -0.09 13 14 15 A A A Frequencies -- 92.7535 95.9820 103.4935 Red. masses -- 4.3877 5.1007 1.8457 Frc consts -- 0.0222 0.0277 0.0116 IR Inten -- 3.0355 8.4498 3.9433 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.05 -0.01 -0.02 0.02 -0.02 0.00 0.00 2 6 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.02 0.01 -0.01 3 6 0.02 0.02 -0.02 0.02 -0.02 0.00 -0.01 0.03 -0.02 4 6 0.01 0.03 -0.01 -0.03 -0.03 0.03 -0.01 0.02 0.00 5 6 0.18 0.07 -0.07 -0.05 -0.03 0.03 -0.01 0.01 0.00 6 1 0.01 0.03 -0.02 0.02 -0.04 -0.03 -0.01 0.03 -0.02 7 1 -0.14 0.05 -0.12 -0.02 0.00 0.05 -0.02 0.03 0.00 8 1 0.24 0.09 -0.08 -0.07 -0.04 0.04 0.01 0.01 0.00 9 1 -0.03 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.02 10 8 0.00 0.02 -0.02 0.02 -0.01 0.01 -0.04 0.00 -0.01 11 8 0.02 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.02 0.02 12 8 0.00 0.03 -0.02 0.06 0.02 0.00 -0.01 0.04 -0.02 13 1 0.06 -0.02 -0.01 0.03 0.05 0.02 0.03 0.02 0.00 14 8 -0.05 -0.06 0.23 -0.03 -0.07 0.00 -0.01 0.02 0.00 15 1 -0.10 -0.06 0.16 -0.07 -0.07 0.09 -0.01 0.02 -0.01 16 6 0.02 0.03 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 17 8 -0.05 0.00 -0.08 0.01 0.03 0.04 0.04 -0.03 -0.01 18 8 -0.02 0.06 0.07 0.00 0.01 -0.01 -0.02 0.02 -0.02 19 6 -0.02 -0.01 -0.18 0.00 0.04 0.08 -0.02 0.04 0.02 20 1 0.15 -0.14 -0.49 -0.08 0.10 0.22 -0.22 0.29 0.46 21 1 0.09 -0.11 0.11 -0.05 0.09 -0.07 -0.20 0.20 -0.44 22 1 -0.30 0.20 -0.24 0.13 -0.07 0.10 0.32 -0.33 0.08 23 6 0.01 -0.03 0.00 0.03 -0.03 0.01 0.00 0.00 0.01 24 6 0.01 -0.02 0.01 -0.01 -0.03 0.03 0.02 0.00 -0.01 25 6 0.02 -0.03 0.01 -0.03 -0.04 0.03 0.01 -0.01 0.01 26 6 0.02 -0.04 0.00 -0.02 -0.02 -0.02 0.01 0.00 -0.01 27 6 0.02 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 28 1 0.02 -0.01 0.00 0.06 -0.06 0.04 -0.01 0.00 0.00 29 1 0.02 -0.02 0.01 -0.05 -0.04 0.04 -0.01 0.00 0.02 30 1 0.03 -0.04 0.01 0.02 0.02 -0.04 0.02 0.03 -0.03 31 1 0.02 -0.05 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 32 1 0.02 -0.02 0.01 0.00 -0.02 0.04 0.03 0.01 0.01 33 8 -0.01 -0.03 0.01 -0.01 -0.03 0.04 0.01 0.00 0.00 34 8 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.03 -0.01 -0.02 35 8 0.02 -0.03 0.01 -0.01 -0.06 0.04 0.02 -0.03 0.02 36 1 0.02 -0.02 0.01 0.00 -0.04 0.06 0.02 -0.02 0.03 37 8 0.01 -0.04 0.00 -0.06 -0.07 -0.08 -0.01 -0.04 -0.05 38 1 0.01 -0.04 0.00 -0.07 -0.07 -0.12 -0.01 -0.04 -0.08 39 6 -0.01 -0.04 0.03 0.09 -0.02 -0.05 -0.02 -0.01 0.01 40 8 0.01 -0.04 0.00 0.01 -0.04 0.08 -0.01 0.00 -0.03 41 8 -0.04 -0.04 0.07 0.21 0.01 -0.21 -0.06 -0.03 0.06 42 6 -0.02 -0.04 0.04 0.11 -0.02 0.00 -0.06 -0.02 -0.02 43 1 0.04 -0.04 -0.04 -0.05 -0.04 0.26 -0.02 0.00 -0.11 44 1 -0.14 -0.06 0.03 0.46 0.09 0.01 -0.17 -0.06 -0.03 45 1 0.02 -0.02 0.15 0.00 -0.09 -0.33 -0.02 -0.01 0.08 46 6 -0.01 0.01 -0.03 -0.04 0.02 -0.05 0.02 0.00 -0.02 47 6 -0.02 0.00 -0.01 -0.06 0.00 -0.03 0.01 0.00 0.01 48 6 -0.04 0.00 0.00 -0.09 0.01 -0.03 0.01 0.00 0.01 49 6 0.01 0.01 -0.02 -0.02 0.03 -0.04 0.04 0.01 0.00 50 6 0.00 0.00 -0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.02 51 1 -0.01 0.01 -0.04 -0.04 0.01 -0.06 0.02 0.01 -0.02 52 1 -0.06 0.03 -0.03 -0.13 0.04 -0.06 -0.01 0.01 -0.01 53 1 0.02 0.02 0.01 0.00 0.06 0.00 0.05 0.02 0.02 54 1 0.00 -0.01 -0.02 -0.06 0.00 -0.03 0.05 -0.01 -0.02 55 1 -0.04 0.01 -0.01 -0.08 0.00 -0.02 -0.02 0.01 0.01 56 8 0.00 0.02 -0.03 -0.02 0.03 -0.05 0.02 0.01 -0.02 57 8 0.00 -0.03 0.01 -0.03 -0.05 0.00 0.03 -0.01 0.04 58 1 0.00 -0.03 0.00 -0.02 -0.05 -0.01 0.02 -0.01 0.05 59 8 -0.06 -0.03 0.04 -0.13 -0.04 0.03 0.00 0.00 0.04 60 1 -0.04 -0.05 0.05 -0.10 -0.09 0.05 0.01 -0.01 0.06 61 8 0.04 0.01 -0.04 0.03 0.03 -0.09 0.07 0.01 -0.02 62 1 0.02 0.01 0.01 0.00 0.03 -0.01 0.06 0.01 0.01 63 6 -0.02 0.00 -0.02 -0.02 0.04 -0.02 0.00 -0.02 -0.01 64 8 -0.03 0.02 0.00 -0.03 0.08 0.01 -0.02 -0.01 0.00 65 8 -0.01 -0.02 -0.01 0.00 0.04 0.00 0.00 -0.05 0.00 66 6 -0.02 0.07 0.00 -0.05 0.11 -0.01 -0.02 0.04 0.00 67 1 -0.03 0.08 0.02 -0.04 0.08 -0.01 -0.03 0.07 0.02 68 1 0.00 0.09 -0.03 -0.07 0.13 -0.05 0.02 0.05 -0.02 69 1 -0.03 0.09 0.02 -0.05 0.15 0.03 -0.04 0.04 0.01 70 19 -0.02 0.09 0.06 0.04 0.06 0.08 0.00 0.02 0.03 16 17 18 A A A Frequencies -- 107.8674 112.6724 119.7976 Red. masses -- 2.3923 4.5572 4.4522 Frc consts -- 0.0164 0.0341 0.0376 IR Inten -- 2.1291 1.2556 5.8322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.01 0.02 2 6 -0.03 0.01 0.01 -0.05 -0.02 0.01 0.01 0.02 0.02 3 6 -0.02 0.03 0.00 0.02 0.03 -0.05 0.04 0.04 0.00 4 6 -0.03 0.02 0.01 0.01 0.03 -0.01 0.00 0.03 0.02 5 6 -0.08 0.00 0.03 0.09 0.04 -0.04 -0.01 0.02 0.02 6 1 -0.02 0.02 -0.02 -0.01 0.04 -0.12 0.04 0.03 -0.04 7 1 0.00 0.03 0.05 -0.06 0.06 -0.05 -0.02 0.06 0.03 8 1 -0.09 -0.01 0.04 0.20 0.06 -0.06 -0.02 0.01 0.04 9 1 -0.03 0.02 0.00 -0.08 -0.03 0.00 -0.01 0.01 0.02 10 8 -0.06 0.00 0.00 -0.16 -0.03 0.00 -0.01 0.01 0.01 11 8 -0.01 0.00 0.04 0.00 -0.08 0.12 0.04 -0.03 0.04 12 8 -0.01 0.04 0.00 0.09 0.08 -0.05 0.08 0.07 0.00 13 1 0.00 0.04 0.01 0.12 0.08 -0.01 0.09 0.07 0.02 14 8 -0.02 0.03 -0.05 -0.02 -0.01 0.10 -0.01 -0.01 0.03 15 1 -0.02 0.03 -0.02 -0.06 -0.02 0.19 -0.05 -0.02 0.08 16 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 -0.06 0.00 0.04 17 8 -0.02 0.02 0.02 0.04 0.01 -0.01 -0.07 -0.03 0.02 18 8 0.02 -0.05 -0.04 -0.01 0.02 -0.04 -0.10 0.03 0.06 19 6 0.03 -0.04 0.05 0.01 0.04 0.05 -0.03 -0.07 -0.03 20 1 0.20 -0.29 -0.36 0.03 0.02 0.01 -0.11 -0.01 0.12 21 1 0.18 -0.21 0.51 -0.02 -0.01 0.13 -0.02 0.03 -0.22 22 1 -0.27 0.33 0.01 -0.01 0.13 0.06 0.08 -0.26 -0.03 23 6 -0.01 0.00 0.01 -0.04 0.02 0.09 0.00 -0.04 -0.01 24 6 0.02 0.01 0.00 0.01 0.00 0.05 -0.01 0.01 0.01 25 6 -0.02 -0.01 0.03 0.04 0.05 -0.02 0.01 -0.01 0.04 26 6 -0.01 0.00 -0.01 0.04 0.01 -0.01 0.02 -0.03 0.00 27 6 -0.02 0.01 0.02 -0.01 0.00 0.07 0.01 -0.03 0.02 28 1 -0.03 -0.01 0.00 -0.01 0.03 0.11 -0.01 -0.05 -0.02 29 1 -0.06 -0.01 0.07 0.08 0.03 -0.07 0.01 0.00 0.05 30 1 0.02 0.06 -0.04 0.05 0.07 -0.04 0.06 0.01 -0.02 31 1 -0.03 0.01 0.03 -0.02 0.01 0.08 -0.02 -0.04 0.05 32 1 0.03 0.04 0.01 0.04 -0.06 0.06 -0.02 0.02 0.00 33 8 0.02 0.00 -0.02 -0.06 0.02 0.11 0.01 -0.02 -0.03 34 8 0.03 0.00 -0.03 0.01 0.02 0.04 -0.02 0.04 0.02 35 8 0.01 -0.07 0.05 0.02 0.15 -0.02 0.01 -0.02 0.04 36 1 0.01 -0.04 0.08 0.01 0.10 -0.06 0.02 0.00 0.04 37 8 -0.05 -0.06 -0.08 0.08 -0.07 -0.05 0.00 -0.08 -0.05 38 1 -0.05 -0.06 -0.13 0.09 -0.07 -0.12 0.01 -0.08 -0.09 39 6 -0.02 0.00 0.01 -0.02 0.01 0.04 0.00 -0.04 0.00 40 8 -0.01 0.01 -0.02 -0.07 0.03 0.03 0.02 -0.04 0.00 41 8 -0.03 -0.01 0.03 0.03 -0.02 -0.02 -0.01 -0.02 0.02 42 6 -0.03 -0.01 -0.02 0.02 0.01 -0.14 0.01 -0.03 0.05 43 1 -0.02 0.01 -0.06 -0.16 0.03 0.07 0.12 -0.04 -0.07 44 1 -0.08 -0.03 -0.03 0.39 0.03 -0.13 -0.17 -0.07 0.05 45 1 -0.02 0.00 0.02 -0.10 -0.06 -0.49 0.07 0.04 0.22 46 6 0.03 0.01 -0.02 0.01 0.01 0.01 0.01 0.03 0.03 47 6 0.01 0.00 0.02 0.02 0.00 0.00 0.02 -0.01 -0.01 48 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 49 6 0.05 0.02 -0.01 -0.01 0.01 0.00 -0.03 0.04 -0.01 50 6 0.04 0.01 -0.02 0.00 0.02 0.02 -0.03 0.05 0.02 51 1 0.03 0.02 -0.03 0.01 0.01 0.01 0.01 0.01 0.02 52 1 -0.01 0.02 -0.02 -0.01 0.01 0.00 -0.03 0.03 -0.02 53 1 0.06 0.04 0.02 -0.01 0.01 0.00 -0.03 0.06 -0.01 54 1 0.05 0.00 -0.02 -0.02 0.02 0.03 -0.04 0.06 0.03 55 1 -0.03 0.00 0.02 0.03 -0.01 -0.01 0.06 -0.01 -0.02 56 8 0.04 0.02 -0.02 0.03 0.01 0.01 0.03 0.01 0.02 57 8 0.04 -0.02 0.06 0.02 -0.02 -0.02 0.01 -0.03 -0.05 58 1 0.04 -0.02 0.07 0.03 -0.03 -0.02 0.04 -0.04 -0.06 59 8 0.00 0.00 0.04 -0.02 -0.02 -0.01 -0.05 -0.04 -0.05 60 1 0.01 -0.01 0.07 -0.01 -0.03 -0.01 -0.04 -0.07 -0.06 61 8 0.09 0.02 -0.03 -0.02 0.02 -0.01 -0.01 0.05 -0.03 62 1 0.07 0.02 0.01 -0.02 0.01 -0.02 -0.02 0.05 -0.01 63 6 0.02 0.00 0.00 0.00 -0.01 -0.01 0.06 0.09 0.04 64 8 -0.01 0.01 0.01 -0.02 -0.06 -0.05 0.15 0.15 0.07 65 8 0.03 -0.01 0.01 -0.02 0.00 -0.03 0.04 0.12 0.02 66 6 -0.03 0.03 -0.01 0.04 -0.02 0.00 -0.02 -0.16 -0.08 67 1 -0.03 0.03 -0.03 0.00 0.06 0.05 0.11 -0.37 -0.27 68 1 -0.04 0.03 -0.02 0.13 -0.02 0.02 -0.34 -0.21 -0.01 69 1 -0.05 0.03 0.00 0.03 -0.06 -0.03 0.03 -0.13 -0.07 70 19 0.03 0.00 -0.02 -0.03 -0.10 -0.04 -0.03 -0.02 -0.10 19 20 21 A A A Frequencies -- 126.4347 130.2193 135.2289 Red. masses -- 3.3630 2.7134 3.8667 Frc consts -- 0.0317 0.0271 0.0417 IR Inten -- 5.0733 0.2580 6.4976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.02 0.02 -0.01 0.01 0.04 -0.01 2 6 0.02 0.02 -0.01 0.03 0.01 0.01 0.05 0.02 0.02 3 6 0.06 0.06 -0.05 0.03 -0.02 0.00 0.08 0.00 -0.03 4 6 -0.01 0.03 0.02 0.01 -0.02 -0.02 0.02 -0.01 -0.03 5 6 -0.07 -0.01 0.04 0.01 0.01 -0.02 -0.01 0.02 -0.02 6 1 0.05 0.02 -0.14 0.03 -0.03 0.00 0.07 -0.02 -0.08 7 1 -0.01 0.09 0.08 0.00 -0.02 -0.02 0.01 0.02 -0.02 8 1 -0.09 -0.02 0.07 -0.01 0.01 -0.03 -0.02 0.03 -0.04 9 1 -0.01 0.02 -0.02 0.06 0.01 0.01 0.07 0.02 0.03 10 8 -0.01 0.00 -0.01 0.03 0.02 0.00 0.01 0.03 0.01 11 8 0.05 -0.03 0.02 0.02 0.04 0.00 0.05 0.04 0.05 12 8 0.16 0.15 -0.05 0.04 -0.03 0.00 0.16 0.01 -0.02 13 1 0.20 0.15 0.02 0.02 -0.02 -0.01 0.15 0.04 0.00 14 8 -0.01 -0.02 -0.03 0.01 -0.04 -0.02 0.01 -0.07 -0.07 15 1 -0.06 -0.03 0.05 -0.01 -0.04 -0.05 -0.04 -0.08 -0.06 16 6 -0.01 -0.01 0.01 0.03 0.00 -0.01 0.05 0.00 -0.01 17 8 0.00 0.04 0.05 0.03 -0.02 -0.02 0.07 -0.04 -0.03 18 8 0.01 -0.02 -0.03 0.05 -0.02 0.00 0.09 -0.05 -0.01 19 6 0.02 0.01 0.11 0.01 0.01 -0.03 0.01 0.03 -0.02 20 1 0.03 -0.07 0.03 0.03 0.04 -0.03 0.05 0.07 -0.05 21 1 0.06 -0.03 0.22 -0.01 0.01 -0.04 -0.04 0.00 0.01 22 1 -0.02 0.11 0.11 0.00 0.02 -0.04 -0.02 0.09 -0.03 23 6 0.01 -0.03 -0.02 0.03 0.03 0.03 0.02 0.04 0.02 24 6 0.01 -0.03 -0.03 -0.03 0.04 0.07 -0.01 0.01 0.03 25 6 0.04 -0.01 -0.06 -0.03 0.02 0.10 -0.02 0.00 0.04 26 6 0.03 -0.03 -0.01 -0.01 0.03 0.02 -0.01 0.02 0.03 27 6 0.02 -0.03 0.00 0.02 0.04 0.01 0.02 0.04 0.03 28 1 0.01 -0.03 -0.02 0.06 0.03 0.05 0.02 0.04 0.01 29 1 0.08 -0.02 -0.10 -0.06 0.03 0.12 -0.04 0.01 0.06 30 1 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.02 0.02 0.03 31 1 0.00 -0.04 0.02 0.03 0.04 0.00 0.01 0.05 0.04 32 1 -0.01 -0.06 -0.05 -0.02 0.06 0.08 -0.02 0.03 0.02 33 8 0.01 -0.02 -0.02 -0.01 0.03 0.06 0.03 0.03 0.02 34 8 -0.02 -0.02 0.00 -0.01 0.02 0.05 0.00 -0.04 0.02 35 8 0.01 0.04 -0.09 0.00 0.01 0.12 -0.01 -0.04 0.05 36 1 0.01 0.03 -0.11 -0.01 0.00 0.13 -0.02 -0.05 0.05 37 8 0.08 -0.01 0.04 -0.07 0.00 -0.04 -0.04 0.04 0.02 38 1 0.09 -0.01 0.05 -0.08 -0.01 -0.06 -0.06 0.03 0.03 39 6 0.01 -0.04 -0.02 0.03 0.02 -0.01 0.00 0.03 0.03 40 8 0.01 -0.04 -0.03 0.00 0.03 -0.02 0.01 0.06 -0.06 41 8 0.00 -0.04 -0.01 0.04 -0.02 -0.03 -0.06 0.00 0.10 42 6 -0.04 -0.04 0.03 -0.06 0.02 0.00 -0.11 0.01 -0.05 43 1 0.19 -0.04 -0.29 0.19 0.03 -0.38 -0.38 0.07 0.21 44 1 -0.44 -0.19 0.02 -0.50 -0.18 -0.02 0.18 0.16 -0.04 45 1 0.09 0.10 0.41 0.09 0.18 0.42 -0.21 -0.24 -0.33 46 6 -0.03 -0.02 0.01 -0.01 0.01 0.02 -0.04 -0.03 -0.04 47 6 -0.03 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 48 6 -0.01 -0.01 0.00 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 49 6 -0.03 -0.03 0.01 -0.02 0.03 -0.02 -0.01 -0.04 -0.01 50 6 -0.02 -0.02 0.00 -0.03 0.02 0.02 -0.02 -0.04 -0.02 51 1 -0.03 -0.01 0.02 -0.01 0.01 0.01 -0.03 -0.03 -0.02 52 1 0.00 -0.01 0.02 -0.03 -0.01 -0.03 -0.01 -0.04 -0.02 53 1 -0.03 -0.05 -0.01 -0.03 0.06 -0.01 -0.02 -0.04 -0.02 54 1 -0.02 -0.01 0.00 -0.06 0.03 0.03 -0.04 -0.07 -0.01 55 1 0.01 0.01 -0.02 0.01 -0.03 -0.02 -0.07 -0.01 -0.01 56 8 -0.05 -0.02 0.01 0.00 0.00 0.01 -0.06 -0.03 -0.03 57 8 -0.06 0.03 -0.06 -0.01 -0.03 -0.03 -0.06 0.01 0.00 58 1 -0.05 0.03 -0.07 0.01 -0.04 -0.03 -0.08 0.02 -0.01 59 8 0.00 0.01 0.00 -0.05 -0.04 -0.06 0.00 0.00 -0.01 60 1 -0.01 0.01 -0.03 -0.04 -0.05 -0.06 -0.01 0.02 -0.01 61 8 -0.06 -0.03 0.03 0.01 0.03 -0.05 -0.01 -0.04 0.00 62 1 -0.05 -0.03 0.01 0.00 0.03 -0.03 0.00 -0.04 -0.01 63 6 -0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 64 8 -0.03 -0.03 -0.01 -0.05 -0.08 -0.06 0.06 0.13 0.06 65 8 -0.03 0.00 0.00 -0.02 0.03 -0.02 -0.05 -0.06 -0.04 66 6 0.02 0.03 0.04 0.05 0.01 0.02 -0.06 -0.02 -0.04 67 1 -0.01 0.06 0.09 -0.02 0.13 0.10 0.05 -0.24 -0.14 68 1 0.08 0.04 0.02 0.21 0.01 0.05 -0.32 -0.01 -0.09 69 1 0.02 0.02 0.03 0.03 -0.05 -0.02 0.00 0.09 0.03 70 19 0.01 0.05 0.04 -0.01 -0.05 0.00 -0.02 -0.01 0.04 22 23 24 A A A Frequencies -- 137.4792 144.1206 150.2583 Red. masses -- 2.6262 5.5907 5.6985 Frc consts -- 0.0292 0.0684 0.0758 IR Inten -- 5.9623 5.3427 7.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 0.03 0.02 -0.06 0.16 0.02 2 6 -0.03 -0.02 -0.02 0.01 -0.01 0.08 -0.01 0.06 0.08 3 6 -0.03 -0.02 0.00 0.06 -0.02 0.00 -0.03 0.02 0.07 4 6 0.01 -0.01 -0.01 0.04 -0.02 -0.02 -0.08 0.03 0.00 5 6 0.04 -0.02 -0.02 0.06 0.03 -0.03 -0.14 0.11 0.01 6 1 -0.03 -0.01 0.02 0.04 -0.01 -0.05 -0.01 0.01 0.12 7 1 0.00 -0.03 -0.03 0.00 -0.01 -0.05 -0.06 0.02 0.00 8 1 0.08 -0.01 -0.02 0.11 0.06 -0.07 -0.20 0.12 -0.02 9 1 -0.02 -0.02 -0.03 0.03 -0.01 0.09 -0.03 0.05 0.14 10 8 -0.03 -0.04 -0.01 -0.08 0.01 0.05 -0.02 0.15 0.06 11 8 -0.03 0.00 -0.01 0.03 -0.01 0.13 0.01 0.00 0.07 12 8 -0.06 -0.03 -0.01 0.15 -0.04 0.01 -0.07 -0.04 0.08 13 1 -0.07 -0.03 -0.02 0.05 0.04 0.00 -0.09 -0.05 0.03 14 8 0.01 0.02 0.04 0.02 -0.08 0.01 -0.08 -0.02 -0.11 15 1 0.03 0.02 0.04 -0.04 -0.08 0.09 -0.10 -0.03 -0.27 16 6 0.01 0.00 -0.02 -0.02 -0.01 0.02 0.03 0.03 0.00 17 8 0.03 0.02 0.01 0.00 -0.09 -0.03 0.11 -0.17 -0.10 18 8 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.09 -0.05 0.06 19 6 0.00 0.04 0.05 -0.04 -0.04 -0.07 -0.03 0.00 -0.17 20 1 0.02 0.02 0.01 -0.04 0.03 -0.01 0.07 0.13 -0.20 21 1 -0.01 0.00 0.12 -0.08 -0.02 -0.16 -0.14 -0.04 -0.17 22 1 -0.02 0.12 0.06 -0.02 -0.11 -0.08 -0.11 0.04 -0.19 23 6 0.01 0.02 0.03 -0.07 0.01 -0.02 -0.02 -0.01 0.05 24 6 0.01 -0.01 0.02 -0.02 0.05 -0.05 0.03 -0.06 -0.01 25 6 0.00 0.02 -0.02 -0.04 0.01 0.01 0.03 -0.01 -0.08 26 6 0.00 0.02 -0.01 -0.05 0.01 0.03 0.01 -0.01 -0.02 27 6 -0.01 0.02 0.00 -0.05 0.02 0.07 -0.02 -0.01 0.05 28 1 0.03 0.02 0.05 -0.14 -0.03 -0.06 -0.02 -0.02 0.04 29 1 0.01 0.00 -0.05 -0.05 0.03 0.04 0.07 -0.04 -0.14 30 1 -0.01 0.01 -0.01 -0.06 0.03 0.01 -0.04 0.02 -0.05 31 1 0.02 0.03 -0.03 -0.11 0.01 0.13 -0.04 0.01 0.07 32 1 0.03 -0.03 0.03 -0.03 0.09 -0.05 0.05 -0.11 -0.01 33 8 -0.03 0.01 0.06 0.02 0.03 -0.10 -0.01 -0.03 0.04 34 8 0.02 -0.03 0.00 -0.02 0.05 -0.05 0.03 -0.06 -0.01 35 8 0.00 0.05 -0.02 -0.06 -0.07 -0.01 0.00 0.06 -0.11 36 1 0.00 0.02 -0.03 -0.06 -0.05 0.00 0.00 0.05 -0.13 37 8 0.01 0.03 0.01 -0.04 -0.01 0.02 0.07 -0.05 -0.01 38 1 0.01 0.03 0.01 -0.04 -0.01 -0.01 0.07 -0.05 -0.06 39 6 0.02 0.02 -0.01 -0.05 0.03 -0.02 -0.01 -0.02 0.03 40 8 -0.03 0.02 0.02 -0.07 0.00 0.06 -0.06 -0.02 0.07 41 8 0.08 0.00 -0.08 0.01 0.06 -0.10 0.05 -0.04 -0.04 42 6 -0.01 0.02 -0.02 0.08 0.05 -0.02 0.05 -0.02 -0.06 43 1 0.25 0.02 -0.37 0.28 0.00 -0.20 0.18 -0.03 -0.22 44 1 -0.37 -0.20 -0.03 -0.05 -0.10 -0.03 -0.03 -0.19 -0.07 45 1 0.12 0.24 0.33 0.14 0.28 0.11 0.09 0.16 0.02 46 6 0.00 -0.02 -0.04 0.03 -0.01 -0.05 -0.02 -0.01 0.02 47 6 -0.01 0.00 0.01 -0.03 -0.02 0.04 0.01 0.02 -0.01 48 6 0.01 -0.01 0.01 0.03 -0.01 -0.01 0.00 0.01 0.03 49 6 0.02 -0.02 0.00 -0.03 -0.04 0.00 0.04 0.00 0.01 50 6 0.01 -0.03 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.00 51 1 0.00 -0.02 -0.05 0.03 -0.01 -0.06 -0.01 0.00 0.03 52 1 0.02 -0.02 0.00 0.07 -0.08 0.00 -0.02 0.04 0.02 53 1 0.02 -0.03 0.00 -0.03 -0.12 -0.05 0.05 0.01 0.04 54 1 0.01 -0.06 -0.02 0.03 -0.01 -0.05 0.03 -0.02 0.00 55 1 -0.06 0.01 0.01 -0.14 -0.04 0.05 0.07 0.05 -0.02 56 8 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.03 -0.01 0.02 57 8 0.01 0.00 0.05 0.05 -0.01 0.19 -0.04 0.04 -0.09 58 1 -0.02 0.01 0.06 -0.01 -0.02 0.25 -0.02 0.06 -0.12 59 8 0.03 0.02 0.03 0.09 0.06 -0.08 -0.02 0.00 0.10 60 1 0.02 0.04 0.05 0.06 0.14 -0.02 -0.01 -0.04 0.06 61 8 0.02 -0.03 0.01 -0.13 -0.06 0.10 0.04 0.01 -0.02 62 1 0.03 -0.03 0.00 -0.07 -0.05 0.00 0.01 -0.01 0.01 63 6 0.00 -0.01 -0.02 0.02 -0.01 -0.02 -0.01 0.00 0.02 64 8 0.08 0.13 0.07 -0.06 -0.01 -0.02 0.02 0.01 0.02 65 8 -0.02 -0.08 -0.03 0.07 -0.02 0.02 0.00 0.01 0.02 66 6 -0.07 -0.03 -0.06 -0.06 0.11 -0.02 0.01 -0.03 0.02 67 1 0.05 -0.26 -0.18 -0.08 0.14 0.00 0.03 -0.06 0.01 68 1 -0.35 -0.03 -0.10 -0.01 0.14 -0.08 -0.02 -0.03 0.03 69 1 -0.01 0.08 0.02 -0.10 0.14 0.02 0.03 -0.02 0.02 70 19 -0.03 -0.02 0.03 0.06 0.02 -0.05 0.02 0.01 -0.01 25 26 27 A A A Frequencies -- 153.7364 159.5240 172.7705 Red. masses -- 5.8711 5.3060 4.5119 Frc consts -- 0.0818 0.0796 0.0794 IR Inten -- 3.8212 9.4300 0.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.01 0.03 -0.01 0.01 0.05 -0.02 2 6 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 3 6 -0.02 0.04 0.03 -0.01 0.01 -0.01 0.01 0.01 -0.02 4 6 -0.05 0.03 0.03 -0.03 0.01 -0.01 -0.01 0.01 -0.02 5 6 -0.11 0.02 0.05 -0.05 0.02 0.00 -0.01 0.03 -0.02 6 1 0.00 0.02 0.05 -0.01 0.00 -0.01 0.00 0.01 -0.02 7 1 -0.02 0.04 0.07 -0.02 0.01 0.00 -0.03 0.02 -0.03 8 1 -0.20 -0.01 0.08 -0.07 0.02 0.00 -0.02 0.04 -0.04 9 1 -0.03 0.03 0.00 -0.02 0.00 0.02 -0.02 0.00 0.02 10 8 0.10 0.07 -0.01 0.00 0.03 0.00 0.01 0.04 -0.01 11 8 0.01 -0.01 -0.07 0.00 -0.02 -0.02 0.00 -0.02 -0.01 12 8 -0.06 0.05 0.03 -0.01 0.02 -0.01 0.02 0.00 -0.01 13 1 0.01 0.00 0.04 0.01 0.00 0.00 0.02 0.01 -0.01 14 8 -0.04 0.03 -0.05 -0.03 0.00 -0.04 -0.02 -0.02 -0.02 15 1 -0.03 0.03 -0.12 -0.01 0.00 -0.22 -0.03 -0.02 -0.14 16 6 0.00 0.02 0.01 0.04 0.00 -0.02 0.04 0.03 -0.01 17 8 -0.05 0.05 0.00 0.18 -0.12 -0.04 -0.12 0.20 0.03 18 8 0.04 -0.02 0.02 0.02 0.02 -0.01 0.19 -0.13 -0.04 19 6 0.04 -0.05 -0.08 -0.05 0.13 0.06 0.14 -0.10 -0.07 20 1 -0.01 -0.06 -0.04 0.11 0.20 -0.09 -0.05 -0.20 0.09 21 1 0.12 0.03 -0.17 -0.24 -0.05 0.27 0.37 0.10 -0.28 22 1 0.06 -0.17 -0.10 -0.17 0.42 0.07 0.28 -0.40 -0.07 23 6 0.05 -0.03 0.04 -0.02 -0.05 -0.07 -0.04 -0.01 -0.02 24 6 -0.01 -0.04 0.10 -0.02 0.05 -0.03 -0.02 0.03 -0.02 25 6 0.04 0.02 0.01 0.02 0.02 0.02 0.00 0.01 0.02 26 6 0.06 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.01 27 6 0.04 -0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.03 -0.01 28 1 0.14 0.01 0.10 -0.04 -0.08 -0.07 -0.07 0.02 -0.05 29 1 0.10 -0.02 -0.06 0.03 0.05 0.04 0.00 0.03 0.04 30 1 0.10 -0.02 -0.02 0.06 -0.01 0.00 0.03 -0.02 0.01 31 1 0.08 -0.04 -0.07 -0.02 -0.08 0.00 -0.02 -0.05 0.00 32 1 0.01 -0.10 0.10 -0.03 0.08 -0.04 -0.02 0.05 -0.02 33 8 -0.07 -0.03 0.14 -0.01 0.00 -0.10 -0.01 0.00 -0.05 34 8 -0.02 0.01 0.08 -0.04 0.11 -0.01 -0.02 0.04 -0.01 35 8 0.03 0.17 0.01 0.02 0.01 0.02 0.00 -0.01 0.02 36 1 0.02 0.07 -0.03 0.02 0.03 0.03 0.01 0.00 0.03 37 8 0.06 -0.06 -0.04 0.02 -0.05 -0.03 0.00 -0.02 0.01 38 1 0.08 -0.05 -0.04 0.07 -0.04 -0.01 0.02 -0.01 0.01 39 6 0.05 -0.05 0.03 -0.01 -0.04 -0.06 -0.08 -0.01 0.03 40 8 0.07 -0.04 -0.02 0.04 -0.08 -0.02 -0.11 -0.03 0.10 41 8 0.01 -0.07 0.07 -0.02 0.01 -0.04 -0.05 0.01 -0.02 42 6 -0.03 -0.07 0.04 0.07 -0.03 0.11 0.10 0.01 -0.05 43 1 -0.12 -0.04 0.11 0.04 -0.09 0.25 0.20 -0.04 -0.09 44 1 0.01 0.01 0.04 0.13 0.12 0.12 0.17 -0.10 -0.05 45 1 -0.05 -0.19 0.00 0.05 -0.08 0.06 0.09 0.21 -0.11 46 6 0.00 -0.01 -0.07 0.04 0.04 0.02 0.01 0.01 0.02 47 6 -0.04 -0.03 0.02 0.05 -0.01 0.02 0.03 0.00 0.01 48 6 -0.01 -0.02 -0.03 0.01 0.01 -0.02 0.01 0.01 0.00 49 6 -0.07 -0.03 -0.01 -0.03 0.04 0.00 0.00 0.02 0.00 50 6 -0.05 -0.02 0.01 -0.01 0.06 0.02 0.00 0.02 0.01 51 1 -0.02 -0.05 -0.12 0.03 0.04 0.00 0.01 0.02 0.01 52 1 0.03 -0.08 -0.02 0.03 0.00 0.00 0.01 0.02 0.01 53 1 -0.09 -0.07 -0.06 -0.04 0.02 -0.02 0.00 0.03 0.01 54 1 -0.11 -0.04 0.02 0.01 0.09 0.02 0.01 0.03 0.00 55 1 -0.18 -0.05 0.03 0.01 -0.03 0.03 0.03 0.00 0.01 56 8 0.03 0.03 -0.08 0.09 0.04 0.01 0.03 0.01 0.01 57 8 0.06 -0.07 0.19 0.10 -0.05 0.08 0.03 -0.01 0.01 58 1 0.01 -0.08 0.25 0.12 -0.08 0.11 0.05 -0.02 0.01 59 8 0.05 0.03 -0.12 0.01 -0.01 -0.10 0.00 -0.01 -0.02 60 1 0.02 0.12 -0.04 0.01 0.01 -0.07 0.00 -0.01 -0.02 61 8 -0.12 -0.05 0.06 -0.06 0.04 0.03 0.02 0.02 0.00 62 1 -0.05 -0.03 -0.03 -0.04 0.04 -0.01 0.02 0.03 0.00 63 6 0.00 0.01 -0.06 0.01 0.00 0.00 -0.01 -0.02 0.01 64 8 -0.04 0.04 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.01 65 8 0.03 -0.01 -0.03 -0.05 -0.05 -0.04 -0.06 -0.06 -0.03 66 6 -0.07 0.12 -0.06 0.02 -0.07 -0.02 0.01 -0.06 0.00 67 1 -0.05 0.06 -0.06 0.02 -0.05 -0.05 0.03 -0.10 -0.02 68 1 -0.11 0.17 -0.17 0.01 -0.10 0.04 -0.04 -0.07 0.02 69 1 -0.07 0.21 0.02 0.01 -0.12 -0.06 0.04 -0.06 0.00 70 19 0.03 -0.02 -0.05 -0.13 0.00 0.11 -0.06 -0.01 0.08 28 29 30 A A A Frequencies -- 181.8803 188.4378 198.3071 Red. masses -- 4.4576 6.6028 1.8018 Frc consts -- 0.0869 0.1381 0.0417 IR Inten -- 2.6075 5.0027 1.8305 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 2 6 0.03 0.00 -0.05 -0.01 0.01 0.00 -0.01 -0.01 0.01 3 6 0.01 0.02 -0.01 -0.03 0.02 0.02 0.01 0.00 0.00 4 6 -0.01 0.00 0.03 -0.02 0.02 0.00 0.00 -0.01 0.01 5 6 -0.06 -0.06 0.05 -0.01 0.02 0.00 -0.01 -0.01 0.01 6 1 0.02 0.00 -0.04 -0.01 0.02 0.09 -0.01 0.00 -0.03 7 1 0.03 0.02 0.09 -0.03 0.01 -0.01 0.01 0.00 0.02 8 1 -0.13 -0.09 0.11 0.02 0.02 0.00 -0.01 -0.01 0.01 9 1 0.01 0.00 -0.07 -0.01 0.01 -0.01 -0.02 -0.01 0.02 10 8 0.14 -0.02 -0.03 -0.06 0.00 0.00 0.01 0.00 0.01 11 8 0.01 -0.01 -0.11 0.02 -0.01 0.05 -0.02 -0.01 -0.01 12 8 0.03 0.08 -0.02 -0.13 -0.01 0.02 0.06 0.01 0.00 13 1 0.06 0.08 0.03 -0.11 -0.05 -0.03 0.03 0.04 0.02 14 8 0.01 0.02 -0.02 -0.02 0.04 0.03 0.01 -0.01 -0.01 15 1 0.02 0.02 -0.02 0.01 0.04 -0.09 -0.01 -0.01 0.10 16 6 0.01 -0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 17 8 0.06 -0.06 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 18 8 -0.08 0.09 0.02 -0.02 -0.01 -0.03 -0.01 0.01 0.02 19 6 -0.05 0.07 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.02 20 1 0.05 0.12 -0.08 -0.02 -0.02 0.01 0.00 0.01 -0.02 21 1 -0.14 -0.02 0.12 -0.01 -0.02 0.01 -0.01 0.00 -0.02 22 1 -0.14 0.21 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.02 23 6 0.00 0.02 -0.01 0.00 0.00 -0.04 -0.03 -0.01 -0.02 24 6 -0.01 -0.01 0.01 0.00 0.14 0.01 -0.04 0.01 0.01 25 6 0.02 -0.02 0.03 0.07 0.10 0.12 -0.03 0.02 0.00 26 6 0.03 -0.03 0.00 0.12 0.03 0.05 -0.02 -0.01 0.00 27 6 0.04 -0.03 -0.07 0.04 -0.01 0.05 -0.03 -0.01 -0.02 28 1 0.00 0.13 -0.05 -0.05 -0.04 -0.07 -0.02 -0.01 -0.01 29 1 -0.01 0.00 0.06 0.06 0.15 0.19 -0.01 0.01 -0.01 30 1 0.06 -0.07 0.03 0.19 0.08 0.02 -0.02 -0.02 0.01 31 1 0.08 -0.05 -0.10 0.02 -0.07 0.07 -0.03 -0.02 -0.01 32 1 -0.03 0.00 0.00 -0.04 0.23 0.00 -0.04 0.01 0.01 33 8 0.00 -0.01 -0.01 0.07 0.07 -0.12 -0.05 0.00 0.00 34 8 -0.02 0.00 0.02 0.00 0.13 0.00 -0.04 0.00 0.01 35 8 0.05 -0.04 0.06 0.17 0.09 0.19 -0.02 0.07 0.01 36 1 0.04 -0.05 0.08 0.13 -0.06 0.22 -0.02 0.04 0.00 37 8 0.00 0.03 0.02 0.14 -0.07 -0.01 -0.02 0.01 0.01 38 1 0.00 0.03 0.08 0.22 -0.04 -0.04 -0.02 0.01 0.03 39 6 -0.10 0.00 0.10 -0.01 -0.01 -0.04 -0.02 0.00 -0.03 40 8 -0.19 0.00 0.18 0.01 -0.03 0.00 0.01 -0.02 -0.03 41 8 -0.08 0.00 0.07 -0.01 0.02 -0.05 -0.03 0.02 -0.03 42 6 0.09 0.02 -0.16 0.07 0.02 0.07 0.01 0.00 0.03 43 1 0.23 0.00 -0.31 0.10 -0.04 0.13 0.01 -0.02 0.07 44 1 0.20 -0.26 -0.17 0.10 0.10 0.07 0.00 0.06 0.03 45 1 0.08 0.32 -0.26 0.06 0.04 0.05 0.01 -0.01 0.04 46 6 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.01 0.02 47 6 -0.01 -0.01 0.00 -0.09 -0.06 -0.02 0.03 0.01 0.01 48 6 -0.01 -0.01 -0.01 -0.02 -0.06 -0.02 0.01 0.01 0.02 49 6 -0.01 0.00 0.00 0.00 -0.05 -0.02 0.01 0.02 0.02 50 6 -0.02 -0.01 0.00 0.02 -0.01 -0.05 -0.02 -0.01 0.03 51 1 -0.01 -0.02 -0.02 0.05 0.01 0.08 -0.02 -0.04 -0.01 52 1 0.00 -0.02 0.00 -0.01 -0.11 -0.03 0.01 0.02 0.03 53 1 -0.02 0.02 0.00 0.00 -0.06 -0.01 -0.01 0.08 0.04 54 1 -0.03 -0.02 0.01 0.01 -0.03 -0.05 -0.01 0.00 0.03 55 1 -0.02 -0.01 0.00 -0.03 -0.05 -0.02 0.04 0.02 0.01 56 8 -0.01 -0.01 -0.01 -0.15 -0.12 0.01 0.03 0.02 0.01 57 8 -0.01 -0.01 0.00 -0.16 0.03 -0.10 0.03 -0.01 -0.01 58 1 -0.01 -0.01 0.00 -0.19 0.07 -0.13 0.05 -0.01 -0.01 59 8 0.00 -0.01 -0.03 0.01 -0.04 -0.04 0.01 0.01 0.02 60 1 -0.01 0.00 -0.02 -0.01 -0.02 -0.08 0.01 0.01 0.02 61 8 0.03 -0.02 0.00 0.05 -0.08 0.01 0.08 0.03 -0.04 62 1 0.05 0.01 0.02 0.07 -0.04 0.06 0.08 0.04 -0.03 63 6 0.00 0.01 0.00 -0.02 -0.05 -0.02 -0.01 -0.04 0.00 64 8 -0.01 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.06 -0.02 65 8 0.02 0.02 0.01 -0.03 -0.10 -0.03 -0.02 -0.04 -0.01 66 6 -0.01 0.02 -0.01 -0.04 0.03 0.00 0.02 -0.01 0.01 67 1 0.01 -0.04 0.01 0.00 -0.12 0.02 0.13 -0.51 0.15 68 1 -0.06 0.04 -0.06 -0.16 0.08 -0.12 -0.35 0.13 -0.34 69 1 0.02 0.08 0.03 0.03 0.17 0.09 0.31 0.40 0.26 70 19 0.01 -0.01 -0.01 0.07 0.01 -0.02 0.04 0.01 -0.01 31 32 33 A A A Frequencies -- 202.5606 216.3543 220.4145 Red. masses -- 2.3774 2.9285 1.6335 Frc consts -- 0.0575 0.0808 0.0468 IR Inten -- 1.1657 33.6441 82.9196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 2 6 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 4 6 0.00 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.02 0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.01 6 1 0.02 0.00 0.05 0.01 0.01 0.05 -0.02 0.01 0.00 7 1 -0.02 0.01 -0.04 0.03 0.01 0.02 0.03 0.01 0.02 8 1 0.03 0.02 -0.03 0.02 -0.01 0.02 0.00 0.00 0.01 9 1 0.03 0.02 -0.02 0.03 0.02 -0.03 -0.02 0.00 0.01 10 8 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 11 8 0.03 0.02 0.03 0.02 0.02 0.03 -0.02 -0.01 -0.01 12 8 -0.08 -0.02 0.00 -0.06 -0.02 0.01 0.00 -0.01 0.00 13 1 -0.05 -0.06 -0.03 -0.10 -0.01 -0.03 -0.05 0.02 -0.01 14 8 -0.01 0.00 0.02 0.02 0.00 -0.04 0.02 0.00 -0.07 15 1 0.01 0.00 -0.15 -0.11 0.00 0.87 -0.13 -0.01 0.95 16 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 18 8 0.01 -0.02 -0.02 -0.02 0.01 -0.03 0.02 0.00 0.00 19 6 0.00 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.02 -0.03 20 1 -0.02 -0.03 0.05 0.00 0.02 -0.03 0.02 0.03 -0.04 21 1 0.01 -0.01 0.05 -0.02 0.00 -0.02 0.01 0.02 -0.04 22 1 0.03 0.00 0.05 -0.02 0.01 -0.03 0.00 0.00 -0.04 23 6 0.05 0.02 0.02 0.03 0.00 0.01 -0.01 0.00 0.00 24 6 0.05 -0.02 -0.02 0.02 -0.01 0.00 0.01 0.01 0.00 25 6 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 26 6 0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 27 6 0.04 0.03 0.03 0.02 0.02 0.03 -0.01 -0.01 -0.01 28 1 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.02 29 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.00 0.01 0.01 30 1 0.00 0.03 -0.02 0.00 0.03 -0.01 0.01 0.00 0.00 31 1 0.03 0.05 0.03 0.01 0.03 0.03 0.00 -0.01 -0.01 32 1 0.02 -0.03 -0.04 -0.01 0.00 -0.03 0.04 0.01 0.02 33 8 0.09 0.00 -0.02 0.08 -0.01 -0.03 -0.04 0.01 0.02 34 8 0.02 -0.01 0.01 0.00 0.00 0.04 0.02 0.02 -0.04 35 8 0.01 -0.10 -0.04 -0.02 -0.02 -0.03 0.01 0.00 0.01 36 1 0.03 -0.03 -0.02 -0.01 0.03 -0.04 0.01 -0.01 0.02 37 8 0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 38 1 0.01 -0.01 -0.04 -0.01 -0.02 -0.04 0.01 -0.01 0.00 39 6 0.03 0.01 0.03 0.02 0.00 0.03 -0.01 -0.01 -0.01 40 8 0.00 0.03 0.03 0.00 0.01 0.03 0.01 -0.01 -0.01 41 8 0.04 -0.02 0.04 0.02 -0.02 0.04 -0.01 0.00 0.00 42 6 -0.02 0.00 -0.04 0.00 -0.01 -0.03 0.01 0.00 0.02 43 1 -0.04 0.03 -0.09 0.00 0.01 -0.08 0.02 -0.01 0.02 44 1 -0.02 -0.07 -0.04 -0.01 -0.08 -0.03 0.00 0.02 0.02 45 1 -0.02 0.00 -0.05 0.00 0.00 -0.03 0.02 0.00 0.03 46 6 0.00 0.02 0.03 -0.01 0.03 0.03 0.02 0.00 -0.01 47 6 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 48 6 -0.01 0.00 -0.01 -0.02 0.03 -0.02 0.01 -0.01 0.00 49 6 -0.02 0.01 -0.01 -0.03 0.04 -0.01 0.02 -0.02 -0.01 50 6 0.00 0.03 0.01 -0.02 0.03 0.03 0.03 0.00 -0.03 51 1 0.00 0.02 0.02 -0.02 0.03 0.01 0.03 0.01 0.02 52 1 -0.01 0.00 -0.02 -0.02 0.05 -0.01 0.00 -0.01 -0.01 53 1 -0.01 -0.03 -0.03 -0.04 0.03 -0.02 0.03 -0.05 -0.01 54 1 0.00 0.04 0.01 -0.04 0.05 0.04 0.05 0.00 -0.04 55 1 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 56 8 0.00 0.00 0.02 0.03 0.05 0.02 -0.02 -0.03 0.00 57 8 0.00 -0.01 0.01 0.03 0.01 0.02 -0.02 0.02 -0.01 58 1 0.01 -0.02 0.01 0.05 -0.02 0.04 -0.04 0.03 -0.01 59 8 -0.02 -0.02 -0.05 -0.05 -0.01 -0.06 0.01 -0.01 0.02 60 1 -0.02 -0.04 -0.05 -0.04 -0.03 -0.06 0.01 -0.02 0.02 61 8 -0.08 0.01 0.03 -0.07 0.05 0.00 0.00 -0.02 0.02 62 1 -0.08 0.00 0.02 -0.08 0.04 -0.01 -0.01 -0.03 0.02 63 6 0.00 0.03 0.00 -0.05 -0.04 -0.01 0.03 0.02 0.01 64 8 -0.04 -0.05 -0.05 0.01 0.01 0.02 -0.01 -0.01 -0.01 65 8 0.02 0.10 0.01 -0.14 -0.14 -0.07 0.07 0.06 0.03 66 6 0.00 0.03 -0.01 0.01 -0.06 0.02 0.00 0.03 -0.01 67 1 0.10 -0.43 0.13 0.01 -0.04 0.00 0.01 -0.02 0.01 68 1 -0.32 0.17 -0.37 0.00 -0.10 0.09 -0.03 0.05 -0.07 69 1 0.28 0.44 0.24 0.01 -0.12 -0.02 0.02 0.08 0.03 70 19 -0.04 0.00 0.02 0.08 0.03 -0.01 -0.05 -0.02 0.02 34 35 36 A A A Frequencies -- 222.8620 230.7601 238.8855 Red. masses -- 4.5923 5.9689 5.1016 Frc consts -- 0.1344 0.1873 0.1715 IR Inten -- 23.7952 1.4744 1.9765 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 -0.02 0.04 -0.02 -0.03 0.11 -0.01 2 6 0.00 -0.02 -0.01 0.06 0.07 -0.04 0.00 0.05 -0.02 3 6 0.00 -0.01 0.00 0.04 0.02 -0.04 0.01 0.02 -0.04 4 6 -0.01 -0.02 0.03 0.04 0.03 -0.07 0.02 0.04 -0.09 5 6 -0.02 -0.06 0.03 0.07 0.06 -0.07 0.07 0.12 -0.09 6 1 -0.01 -0.03 -0.05 0.06 0.03 0.04 0.00 0.05 -0.01 7 1 0.01 -0.02 0.06 -0.03 0.04 -0.12 -0.06 0.04 -0.16 8 1 -0.05 -0.07 0.06 0.06 0.06 -0.09 0.04 0.13 -0.13 9 1 0.01 -0.02 -0.03 0.09 0.08 -0.04 -0.02 0.03 0.06 10 8 0.05 -0.04 0.00 0.02 0.06 -0.04 0.01 0.12 -0.01 11 8 -0.02 0.01 -0.03 0.05 0.11 -0.03 -0.01 0.01 -0.09 12 8 0.04 0.05 0.00 -0.04 -0.07 -0.03 0.02 -0.09 -0.03 13 1 0.10 0.03 0.05 -0.04 -0.10 -0.10 0.00 -0.09 -0.07 14 8 0.00 0.02 0.01 0.01 -0.04 0.02 -0.01 -0.05 0.01 15 1 0.10 0.03 -0.45 -0.07 -0.05 0.19 -0.09 -0.05 0.11 16 6 0.03 0.00 -0.01 -0.05 -0.02 0.01 -0.06 -0.01 0.04 17 8 0.00 0.02 0.00 -0.01 -0.04 0.02 -0.02 -0.06 0.03 18 8 -0.01 0.04 -0.01 -0.02 -0.06 0.02 0.00 -0.08 0.10 19 6 0.01 0.03 -0.07 -0.02 -0.04 0.17 -0.03 -0.07 0.23 20 1 0.04 0.05 -0.09 -0.08 -0.09 0.20 -0.11 -0.14 0.28 21 1 0.02 0.04 -0.08 -0.06 -0.08 0.22 -0.08 -0.11 0.27 22 1 -0.04 0.01 -0.09 0.06 0.03 0.22 0.08 0.01 0.29 23 6 0.01 -0.02 0.03 0.06 -0.04 -0.04 0.00 0.00 -0.01 24 6 0.06 0.05 0.02 -0.01 0.05 0.03 -0.01 -0.03 0.01 25 6 -0.04 0.03 0.05 -0.06 0.05 0.04 0.01 -0.01 -0.02 26 6 -0.03 0.00 0.04 -0.04 0.01 0.03 0.02 0.00 -0.04 27 6 0.00 -0.01 0.00 0.03 0.02 -0.01 0.00 -0.02 -0.07 28 1 0.04 -0.01 0.05 0.02 -0.04 -0.07 0.07 0.05 0.03 29 1 0.01 0.03 0.03 0.04 0.02 -0.05 -0.02 -0.02 -0.01 30 1 0.04 0.02 0.03 0.01 0.03 0.02 0.01 -0.05 -0.01 31 1 0.02 -0.01 -0.02 0.02 0.04 0.00 0.02 -0.03 -0.09 32 1 0.16 0.08 0.11 -0.04 0.15 0.03 0.05 -0.08 0.04 33 8 -0.03 0.02 0.05 0.12 0.00 -0.09 -0.11 -0.02 0.08 34 8 0.12 0.07 -0.11 0.02 -0.02 0.03 0.01 0.00 -0.05 35 8 -0.12 0.05 -0.01 -0.15 0.23 -0.01 0.08 -0.02 0.03 36 1 -0.10 0.08 -0.06 -0.13 0.19 -0.13 0.06 -0.07 0.08 37 8 -0.10 -0.05 -0.04 -0.14 -0.01 -0.06 0.01 0.06 0.00 38 1 -0.12 -0.06 -0.09 -0.16 -0.02 -0.06 0.02 0.06 0.07 39 6 0.01 -0.04 0.02 0.00 -0.09 0.03 -0.02 0.00 0.00 40 8 0.01 -0.04 0.02 -0.03 -0.10 0.07 -0.01 -0.01 0.00 41 8 0.01 -0.04 0.02 -0.03 -0.12 0.07 -0.02 0.00 0.01 42 6 0.02 -0.04 0.01 0.07 -0.09 0.00 0.01 0.00 0.00 43 1 0.01 -0.04 0.01 0.10 -0.11 0.00 0.02 -0.01 0.02 44 1 0.03 -0.05 0.01 0.13 -0.14 0.00 0.03 0.01 0.01 45 1 0.01 -0.04 0.00 0.06 -0.01 -0.06 0.01 0.02 -0.01 46 6 0.09 0.05 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.02 47 6 0.01 0.02 0.00 -0.03 -0.02 0.00 0.04 0.04 -0.02 48 6 0.02 0.03 -0.05 0.01 -0.05 0.04 0.00 0.07 -0.06 49 6 0.05 0.01 -0.07 0.02 -0.03 0.03 0.00 0.02 -0.06 50 6 0.12 0.08 -0.10 0.03 -0.02 0.03 -0.01 0.01 -0.06 51 1 0.13 0.11 0.12 0.01 -0.01 0.00 0.02 0.00 0.00 52 1 -0.04 0.10 -0.09 0.03 -0.09 0.04 -0.05 0.15 -0.07 53 1 0.09 -0.14 -0.11 0.03 -0.02 0.06 -0.02 -0.01 -0.11 54 1 0.14 0.13 -0.10 0.03 -0.04 0.03 -0.02 0.03 -0.05 55 1 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 56 8 -0.05 -0.05 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.02 57 8 -0.04 0.16 0.00 -0.03 -0.06 -0.04 0.03 0.15 0.06 58 1 -0.10 0.16 0.05 -0.01 -0.04 -0.08 -0.04 0.14 0.13 59 8 -0.06 -0.04 0.06 0.10 0.06 0.11 -0.13 -0.08 -0.06 60 1 -0.01 -0.15 0.03 0.05 0.15 0.13 -0.05 -0.22 -0.09 61 8 -0.18 0.03 0.03 -0.03 0.02 -0.09 0.01 -0.03 0.08 62 1 -0.25 -0.07 0.01 -0.02 -0.04 -0.23 -0.03 0.01 0.24 63 6 0.04 -0.03 0.02 0.02 0.01 -0.01 0.01 -0.03 0.01 64 8 0.01 -0.04 0.01 0.00 0.01 -0.01 0.01 -0.02 0.02 65 8 0.02 -0.11 0.01 0.03 0.03 0.00 0.02 -0.06 0.03 66 6 0.00 -0.04 0.01 -0.02 0.05 -0.03 0.03 -0.05 0.04 67 1 0.04 -0.19 0.03 -0.03 0.09 -0.05 0.03 -0.09 0.06 68 1 -0.12 -0.01 -0.08 0.01 0.05 -0.03 0.00 -0.06 0.04 69 1 0.08 0.07 0.08 -0.06 0.03 -0.02 0.07 -0.04 0.03 70 19 0.02 0.00 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.02 37 38 39 A A A Frequencies -- 256.9192 265.0321 271.2171 Red. masses -- 6.3624 5.0223 7.3446 Frc consts -- 0.2474 0.2078 0.3183 IR Inten -- 16.8161 1.1496 6.6555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.01 0.00 -0.01 -0.06 0.01 0.01 2 6 0.05 0.01 0.00 0.05 0.01 -0.02 -0.11 -0.01 0.05 3 6 0.03 0.01 0.02 0.04 0.02 0.00 -0.11 -0.05 0.01 4 6 0.01 -0.01 0.03 0.03 0.01 0.00 -0.09 0.00 -0.01 5 6 -0.01 -0.05 0.04 0.01 0.01 0.00 -0.06 -0.02 -0.02 6 1 0.06 -0.01 0.07 0.06 0.02 0.06 -0.16 -0.04 -0.13 7 1 0.03 0.01 0.06 0.01 0.03 0.00 -0.06 -0.06 -0.04 8 1 0.02 -0.05 0.06 0.01 0.01 0.01 -0.10 -0.02 -0.03 9 1 0.08 0.02 -0.05 0.04 0.01 -0.03 -0.08 -0.01 0.05 10 8 -0.03 -0.07 0.00 0.02 0.01 -0.02 0.01 0.01 0.04 11 8 0.07 0.03 0.11 0.07 -0.02 0.04 -0.16 0.07 -0.12 12 8 -0.07 0.05 0.01 -0.12 0.06 -0.02 0.29 -0.21 0.06 13 1 -0.08 0.04 -0.01 -0.07 0.01 -0.05 0.17 -0.09 0.10 14 8 0.02 -0.02 -0.01 0.02 -0.07 -0.04 -0.07 0.25 0.15 15 1 0.01 -0.02 -0.05 -0.06 -0.08 -0.02 0.14 0.28 0.17 16 6 0.02 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.01 -0.02 17 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 18 8 -0.01 0.03 -0.08 -0.01 0.00 0.01 0.01 -0.02 -0.05 19 6 0.01 0.03 -0.09 0.00 0.00 0.02 0.00 -0.01 -0.02 20 1 0.04 0.05 -0.11 -0.01 -0.01 0.03 0.00 0.00 -0.02 21 1 0.03 0.04 -0.10 -0.01 -0.01 0.03 0.00 0.00 -0.03 22 1 -0.03 0.00 -0.11 0.01 0.01 0.03 0.00 -0.01 -0.02 23 6 0.02 -0.01 -0.03 0.00 0.01 0.01 0.03 -0.01 0.00 24 6 -0.06 0.00 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 25 6 -0.05 0.02 0.01 0.01 0.00 0.02 0.03 0.01 0.01 26 6 -0.03 0.01 0.00 0.03 -0.01 0.02 0.03 0.02 0.01 27 6 0.00 0.04 0.05 0.03 -0.01 0.01 -0.01 0.00 -0.01 28 1 -0.06 -0.05 -0.07 0.04 0.03 0.03 -0.04 -0.04 -0.04 29 1 -0.01 0.00 -0.05 0.00 0.02 0.06 0.03 0.01 0.00 30 1 -0.07 0.02 0.00 0.04 -0.02 0.02 0.04 0.06 -0.02 31 1 -0.06 0.07 0.09 0.00 -0.01 0.03 0.08 -0.03 -0.07 32 1 -0.13 0.09 -0.03 0.03 -0.01 0.03 -0.02 0.06 -0.04 33 8 0.12 -0.01 -0.11 -0.06 0.02 0.05 0.12 -0.01 -0.08 34 8 -0.03 -0.13 0.02 0.00 0.05 -0.03 0.01 -0.01 0.00 35 8 -0.01 0.19 0.04 0.00 -0.07 0.01 0.05 0.04 0.02 36 1 -0.05 0.00 -0.01 0.00 -0.05 0.02 0.03 -0.02 0.02 37 8 -0.03 0.03 0.02 0.04 -0.03 0.02 0.05 -0.05 -0.03 38 1 -0.04 0.02 0.02 0.01 -0.04 -0.03 0.12 -0.02 -0.03 39 6 0.00 -0.02 -0.01 -0.01 0.02 -0.01 0.06 0.00 0.04 40 8 -0.01 -0.03 0.01 0.00 0.02 -0.01 0.03 0.01 0.05 41 8 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.05 0.01 0.05 42 6 0.02 -0.02 0.01 0.00 0.03 0.01 -0.04 -0.05 -0.04 43 1 0.03 -0.03 0.01 0.00 0.02 0.02 -0.08 0.01 -0.11 44 1 0.03 -0.02 0.01 0.00 0.05 0.01 -0.05 -0.15 -0.05 45 1 0.01 -0.01 0.00 0.00 0.03 0.01 -0.04 -0.09 -0.05 46 6 -0.07 -0.07 -0.08 0.00 0.00 -0.09 -0.02 0.00 -0.06 47 6 0.05 0.08 -0.06 -0.11 0.03 -0.05 -0.06 0.02 -0.04 48 6 0.01 0.09 -0.08 -0.09 0.03 -0.04 -0.05 0.03 -0.04 49 6 -0.02 -0.02 -0.08 -0.04 -0.02 -0.07 -0.02 -0.01 -0.05 50 6 -0.08 -0.09 -0.03 -0.02 0.00 -0.07 -0.02 -0.01 -0.04 51 1 -0.10 -0.11 -0.15 -0.01 -0.01 -0.12 -0.04 0.00 -0.08 52 1 -0.05 0.21 -0.07 -0.08 -0.02 -0.07 -0.06 0.01 -0.06 53 1 -0.07 0.02 -0.14 -0.02 -0.05 -0.06 -0.02 -0.03 -0.06 54 1 -0.15 -0.10 -0.01 -0.04 0.00 -0.07 -0.05 -0.02 -0.03 55 1 -0.06 0.03 -0.05 -0.14 0.02 -0.04 -0.10 0.01 -0.03 56 8 0.01 0.02 -0.11 0.02 0.10 -0.11 0.01 0.06 -0.07 57 8 0.09 0.18 0.12 -0.03 -0.09 -0.01 -0.01 -0.04 0.01 58 1 -0.04 0.19 0.21 0.04 -0.15 0.01 0.01 -0.07 0.03 59 8 -0.14 -0.08 -0.03 0.03 0.21 0.08 -0.01 0.09 0.01 60 1 -0.04 -0.25 -0.04 -0.04 0.38 0.20 -0.03 0.16 0.07 61 8 0.09 -0.09 0.04 -0.07 -0.01 -0.07 -0.03 -0.03 -0.01 62 1 0.05 -0.02 0.27 -0.02 -0.02 -0.20 0.00 -0.02 -0.03 63 6 -0.01 -0.02 0.01 0.00 -0.03 0.03 -0.02 -0.01 0.01 64 8 -0.01 -0.01 0.02 -0.02 -0.03 0.04 -0.02 -0.01 0.02 65 8 0.09 0.07 0.09 0.09 -0.07 0.12 0.04 0.00 0.07 66 6 0.06 -0.06 0.08 0.10 -0.16 0.15 0.06 -0.09 0.10 67 1 0.04 -0.07 0.14 0.10 -0.29 0.27 0.06 -0.16 0.17 68 1 0.07 -0.07 0.11 0.02 -0.18 0.17 0.02 -0.10 0.12 69 1 0.13 -0.08 0.03 0.29 -0.12 0.10 0.18 -0.08 0.05 70 19 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 287.3451 293.2203 300.6182 Red. masses -- 7.1011 6.6561 6.1777 Frc consts -- 0.3454 0.3372 0.3289 IR Inten -- 7.6281 5.4931 4.6105 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.01 -0.04 -0.02 -0.04 -0.01 -0.01 0.02 2 6 -0.11 -0.08 -0.02 0.08 0.06 -0.01 -0.03 -0.02 0.02 3 6 -0.07 -0.04 -0.04 0.04 0.04 0.02 -0.01 -0.02 0.01 4 6 -0.01 -0.05 -0.01 -0.01 0.05 -0.02 0.01 -0.02 0.02 5 6 0.03 0.03 -0.01 -0.03 0.00 -0.02 0.01 0.00 0.02 6 1 -0.10 -0.02 -0.11 0.06 0.02 0.08 -0.02 -0.01 -0.01 7 1 0.02 -0.08 -0.02 -0.04 0.07 -0.03 0.02 -0.03 0.03 8 1 0.07 0.06 -0.08 -0.11 -0.04 0.04 0.07 0.02 -0.01 9 1 -0.15 -0.10 0.08 0.08 0.06 -0.05 -0.02 -0.02 0.02 10 8 -0.05 0.03 0.00 0.12 0.02 -0.02 -0.10 -0.03 0.02 11 8 -0.11 -0.12 -0.10 0.07 0.05 0.01 -0.02 -0.01 0.03 12 8 -0.07 0.10 -0.07 0.02 -0.08 0.03 0.00 0.02 0.01 13 1 0.03 0.07 0.03 -0.04 -0.07 -0.04 0.01 0.02 0.03 14 8 0.00 -0.09 -0.12 -0.02 0.08 0.09 0.01 -0.03 -0.02 15 1 -0.06 -0.10 0.00 0.02 0.08 0.08 0.01 -0.03 -0.04 16 6 0.06 0.03 0.08 -0.05 -0.02 -0.06 0.02 0.01 0.02 17 8 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.01 0.01 0.02 18 8 0.04 0.02 0.22 -0.03 -0.03 -0.13 0.01 0.01 0.02 19 6 0.01 0.00 0.04 -0.02 -0.02 0.03 0.01 0.02 -0.04 20 1 0.00 0.00 0.05 -0.04 -0.04 0.04 0.04 0.03 -0.06 21 1 0.01 0.01 0.04 -0.03 -0.03 0.05 0.03 0.03 -0.06 22 1 0.02 -0.01 0.04 0.02 0.02 0.05 -0.02 -0.01 -0.06 23 6 -0.01 -0.02 -0.03 0.00 0.02 -0.01 0.02 -0.02 0.01 24 6 -0.01 0.01 0.01 -0.05 0.00 0.03 -0.01 -0.01 -0.02 25 6 -0.01 -0.02 0.07 0.01 -0.03 0.03 0.03 0.01 -0.07 26 6 0.02 -0.09 0.05 0.03 -0.06 0.07 -0.02 0.07 -0.09 27 6 -0.01 -0.09 -0.03 0.04 -0.02 0.03 -0.02 0.05 -0.02 28 1 -0.11 -0.02 -0.11 0.02 0.05 0.00 0.01 -0.06 0.01 29 1 0.06 -0.01 0.04 0.06 0.01 0.04 -0.03 -0.02 -0.08 30 1 0.07 -0.11 0.07 0.03 -0.03 0.05 -0.05 0.06 -0.08 31 1 0.06 -0.12 -0.09 0.02 -0.06 0.05 -0.03 0.08 -0.01 32 1 -0.08 0.11 -0.02 -0.10 -0.05 -0.02 -0.05 -0.08 -0.06 33 8 0.14 -0.05 -0.14 -0.04 0.01 0.03 0.00 -0.02 -0.01 34 8 -0.02 0.00 0.04 -0.11 0.06 0.13 -0.08 0.11 0.05 35 8 -0.07 0.08 0.04 -0.12 -0.11 -0.07 0.08 -0.03 -0.05 36 1 -0.05 0.08 -0.03 -0.07 0.03 -0.14 0.07 -0.02 0.00 37 8 0.04 -0.13 0.05 0.11 -0.17 0.05 -0.10 0.19 -0.09 38 1 0.04 -0.13 -0.01 -0.06 -0.22 -0.26 0.19 0.28 0.34 39 6 0.08 0.09 0.06 -0.03 0.05 -0.02 0.06 -0.05 0.04 40 8 0.08 0.12 0.05 -0.02 0.06 -0.03 0.05 -0.07 0.07 41 8 0.10 0.21 0.03 -0.02 0.06 -0.04 0.05 -0.06 0.07 42 6 -0.13 -0.02 -0.11 -0.01 0.08 0.00 0.00 -0.13 -0.02 43 1 -0.24 0.14 -0.26 0.00 0.06 0.03 -0.04 -0.07 -0.09 44 1 -0.19 -0.20 -0.12 -0.01 0.12 0.00 0.00 -0.23 -0.02 45 1 -0.13 -0.14 -0.08 -0.01 0.09 0.01 0.00 -0.16 -0.03 46 6 0.02 -0.02 -0.01 0.05 -0.06 -0.01 0.09 -0.02 -0.01 47 6 0.01 0.01 -0.01 0.03 0.03 0.00 -0.06 0.03 0.04 48 6 0.01 0.00 -0.01 0.01 0.00 0.02 -0.09 0.04 0.04 49 6 -0.01 -0.01 -0.01 -0.06 0.00 0.03 -0.08 0.05 0.05 50 6 -0.02 -0.01 0.03 -0.08 -0.04 0.09 -0.05 0.02 0.04 51 1 0.02 -0.05 -0.02 0.07 -0.17 -0.03 0.14 -0.12 0.01 52 1 0.00 0.03 0.00 0.01 0.06 0.07 -0.05 0.00 0.07 53 1 -0.03 0.01 -0.02 -0.10 0.10 0.03 -0.07 0.12 0.10 54 1 -0.04 -0.01 0.03 -0.12 -0.05 0.10 -0.06 0.03 0.04 55 1 0.00 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.05 0.04 56 8 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 0.03 0.02 57 8 0.00 0.07 0.01 -0.01 0.17 0.02 -0.10 0.03 -0.04 58 1 -0.06 0.09 0.03 -0.14 0.23 0.03 -0.10 0.06 -0.10 59 8 -0.01 -0.01 0.04 -0.03 -0.04 0.05 -0.06 0.07 -0.09 60 1 0.01 -0.04 0.04 0.00 -0.10 0.02 -0.09 0.12 -0.10 61 8 -0.03 0.01 -0.06 -0.01 0.05 -0.13 0.07 0.04 -0.01 62 1 -0.04 -0.02 -0.10 -0.02 0.01 -0.18 0.12 0.11 0.02 63 6 0.04 -0.02 -0.01 0.12 -0.06 -0.03 0.15 -0.06 -0.02 64 8 0.02 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.06 -0.01 65 8 0.06 -0.03 0.01 0.15 -0.13 0.02 0.20 -0.19 0.04 66 6 0.00 0.02 -0.03 -0.02 0.07 -0.09 -0.01 0.04 -0.08 67 1 -0.01 0.05 -0.04 -0.02 0.15 -0.16 0.00 0.09 -0.13 68 1 0.02 0.03 -0.04 0.03 0.09 -0.13 0.03 0.06 -0.12 69 1 -0.04 0.02 -0.01 -0.15 0.06 -0.04 -0.10 0.05 -0.02 70 19 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.01 43 44 45 A A A Frequencies -- 306.5078 316.3276 324.7601 Red. masses -- 7.2315 2.0361 2.1772 Frc consts -- 0.4003 0.1200 0.1353 IR Inten -- 6.5073 55.6899 37.5874 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 2 6 -0.05 0.04 -0.04 -0.02 -0.02 0.01 0.04 0.03 0.00 3 6 -0.07 -0.06 -0.09 -0.01 -0.01 0.00 0.02 0.01 0.01 4 6 -0.02 -0.09 -0.02 -0.01 0.00 0.00 0.03 0.00 0.00 5 6 0.05 -0.05 0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 6 1 -0.07 -0.10 -0.18 -0.02 0.00 -0.02 0.03 0.00 0.03 7 1 0.03 -0.11 0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 8 1 0.12 -0.01 -0.08 0.00 0.01 0.00 0.02 0.00 0.00 9 1 0.15 0.04 -0.06 -0.05 -0.03 0.02 0.09 0.04 -0.02 10 8 -0.08 -0.04 -0.03 -0.02 0.00 0.01 0.03 0.00 0.00 11 8 -0.16 0.29 -0.07 0.00 -0.05 0.00 -0.01 0.11 0.00 12 8 0.01 0.05 -0.11 0.01 0.00 0.00 -0.01 0.02 0.01 13 1 0.09 0.04 -0.01 0.03 -0.01 0.01 -0.05 0.04 -0.01 14 8 0.01 -0.04 -0.08 -0.01 0.01 0.00 0.02 -0.03 0.00 15 1 0.04 -0.03 -0.07 0.00 0.01 0.02 0.00 -0.03 -0.02 16 6 0.08 0.01 0.09 0.00 0.01 0.01 -0.01 -0.01 -0.02 17 8 0.01 0.02 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.03 0.04 0.20 0.01 0.00 0.02 -0.01 -0.01 -0.05 19 6 0.02 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.06 0.05 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.01 21 1 0.04 0.05 -0.03 0.01 0.00 -0.01 -0.01 -0.01 0.01 22 1 -0.03 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 23 6 0.02 0.03 0.05 0.01 0.01 0.01 -0.02 -0.02 -0.01 24 6 0.02 0.03 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 25 6 0.01 0.04 -0.03 0.01 0.00 0.01 -0.03 0.02 0.00 26 6 -0.01 0.09 0.04 0.03 0.01 -0.03 -0.02 0.00 0.01 27 6 -0.03 0.10 0.09 0.02 0.00 -0.01 -0.04 0.01 0.03 28 1 0.02 -0.03 0.08 0.01 0.02 0.00 -0.01 -0.03 0.01 29 1 -0.02 0.05 -0.01 0.01 0.02 0.04 0.00 0.04 0.01 30 1 -0.05 0.23 -0.04 0.06 0.01 -0.04 -0.02 0.06 -0.02 31 1 0.03 0.08 0.05 0.03 0.00 -0.02 -0.06 0.00 0.05 32 1 -0.03 -0.03 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.01 33 8 0.02 0.08 0.04 0.03 0.02 0.00 -0.07 0.00 0.02 34 8 -0.03 0.01 0.07 0.00 -0.03 0.05 -0.02 0.04 -0.04 35 8 -0.03 -0.11 -0.08 0.03 -0.04 0.03 -0.05 -0.02 -0.02 36 1 -0.02 -0.06 -0.08 0.03 0.01 0.05 -0.04 0.00 -0.03 37 8 0.15 -0.13 -0.01 -0.02 0.04 -0.07 0.02 -0.09 -0.03 38 1 0.08 -0.15 -0.36 0.61 0.26 0.57 0.71 0.15 0.49 39 6 -0.04 -0.06 -0.02 -0.02 0.00 -0.02 0.02 0.00 0.02 40 8 -0.05 -0.06 -0.04 -0.03 0.00 -0.03 0.04 -0.02 0.05 41 8 -0.06 -0.18 0.00 -0.02 -0.05 -0.02 0.02 0.09 0.02 42 6 0.08 0.04 0.07 0.02 0.05 0.03 -0.03 -0.10 -0.04 43 1 0.16 -0.07 0.17 0.06 0.00 0.07 -0.09 -0.02 -0.11 44 1 0.12 0.16 0.08 0.03 0.11 0.03 -0.05 -0.19 -0.04 45 1 0.08 0.12 0.06 0.03 0.08 0.03 -0.04 -0.14 -0.04 46 6 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.01 47 6 0.00 0.01 -0.01 0.02 0.00 -0.03 0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.01 -0.01 0.02 49 6 -0.02 -0.01 0.01 0.00 -0.02 -0.03 0.01 0.00 0.02 50 6 -0.04 -0.03 0.04 -0.02 -0.02 0.03 0.01 0.00 -0.02 51 1 -0.03 -0.05 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 0.00 52 1 0.01 0.01 0.02 0.01 0.02 -0.03 0.02 -0.01 0.02 53 1 -0.04 0.03 0.01 -0.03 -0.03 -0.07 0.01 0.01 0.03 54 1 -0.07 -0.07 0.04 -0.05 -0.02 0.04 0.03 -0.01 -0.03 55 1 -0.02 0.02 -0.01 0.01 -0.04 -0.03 0.00 0.02 0.00 56 8 0.00 0.01 -0.03 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 57 8 0.00 0.03 0.02 0.03 0.06 0.02 0.01 -0.01 0.00 58 1 -0.03 0.05 0.02 -0.02 0.05 0.07 0.02 -0.01 -0.01 59 8 -0.02 -0.02 -0.02 0.02 -0.02 0.09 0.01 -0.02 -0.01 60 1 -0.01 -0.04 -0.03 0.04 -0.05 0.13 0.01 -0.02 -0.01 61 8 0.04 -0.02 -0.02 -0.10 0.02 -0.09 0.05 -0.02 0.03 62 1 0.04 0.00 0.03 -0.10 -0.06 -0.23 0.06 0.01 0.05 63 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 64 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 65 8 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.02 0.00 66 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 67 1 0.00 -0.01 0.03 -0.01 0.02 -0.01 0.00 -0.03 0.03 68 1 0.01 -0.01 0.03 0.00 0.01 0.00 -0.01 -0.02 0.03 69 1 0.02 -0.02 0.00 -0.02 0.00 0.00 0.03 -0.01 0.01 70 19 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 333.2644 340.3422 355.3652 Red. masses -- 3.7541 5.9379 7.0872 Frc consts -- 0.2457 0.4052 0.5273 IR Inten -- 36.9365 3.3302 5.2324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.03 0.02 -0.02 -0.06 0.03 0.00 2 6 0.00 0.00 0.01 -0.03 -0.05 -0.01 -0.09 -0.07 0.07 3 6 0.01 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.02 0.20 4 6 0.01 0.00 0.01 -0.05 0.01 -0.01 0.13 0.03 0.08 5 6 0.01 0.01 0.01 -0.04 0.00 -0.01 0.12 0.13 0.02 6 1 0.00 0.01 0.02 -0.02 -0.01 -0.04 -0.10 0.16 0.15 7 1 0.01 0.00 0.01 -0.04 0.01 -0.01 0.11 -0.04 -0.01 8 1 0.04 0.01 0.00 -0.09 -0.01 0.00 0.22 0.14 0.03 9 1 0.01 0.01 0.01 -0.14 -0.06 0.02 -0.10 -0.08 0.12 10 8 -0.04 -0.01 0.01 0.04 0.02 0.00 -0.02 0.02 0.07 11 8 0.00 0.01 0.01 0.04 -0.20 0.02 -0.18 0.02 -0.18 12 8 0.00 0.00 0.02 0.00 -0.02 -0.02 0.04 0.16 0.22 13 1 -0.03 0.02 0.01 0.07 -0.08 -0.01 0.17 0.11 0.34 14 8 0.01 -0.02 0.00 -0.04 0.06 0.00 0.12 -0.20 -0.06 15 1 0.00 -0.02 -0.03 0.00 0.06 0.06 -0.09 -0.23 -0.08 16 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.08 -0.02 -0.08 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.07 18 8 0.00 0.00 -0.02 0.01 0.00 0.06 -0.04 -0.03 -0.22 19 6 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.04 -0.04 0.01 20 1 0.01 0.01 -0.02 -0.02 -0.02 0.04 -0.08 -0.07 0.04 21 1 0.01 0.01 -0.02 -0.01 -0.01 0.03 -0.05 -0.05 0.02 22 1 -0.01 -0.01 -0.02 0.03 0.01 0.04 0.02 -0.01 0.04 23 6 0.00 -0.01 -0.02 0.05 0.04 0.05 0.03 0.02 0.02 24 6 -0.02 0.03 -0.01 0.03 0.11 0.00 0.03 0.02 0.00 25 6 0.03 0.03 -0.03 0.03 0.05 0.01 0.02 0.02 0.01 26 6 0.01 0.06 -0.03 0.04 -0.03 0.04 0.01 0.00 0.01 27 6 -0.01 0.02 -0.02 0.08 -0.04 -0.01 -0.01 -0.01 -0.06 28 1 0.02 -0.03 0.00 0.06 0.06 0.05 0.01 0.02 0.01 29 1 -0.04 0.03 0.00 0.16 0.12 0.02 0.02 0.02 0.00 30 1 0.00 0.04 -0.02 0.12 -0.06 0.06 0.05 0.00 0.02 31 1 -0.03 0.02 -0.01 0.13 -0.02 -0.06 0.12 -0.03 -0.16 32 1 -0.03 -0.03 -0.04 0.00 0.06 -0.04 0.00 0.03 -0.02 33 8 -0.07 0.02 0.01 0.04 0.11 0.01 0.07 0.02 -0.02 34 8 -0.09 0.16 0.04 -0.04 0.20 0.05 0.01 0.02 0.04 35 8 0.07 -0.06 -0.01 -0.18 -0.06 -0.16 -0.02 -0.02 -0.03 36 1 0.06 -0.06 0.03 -0.13 -0.01 -0.31 -0.01 0.00 -0.05 37 8 0.02 0.10 0.00 -0.12 0.01 -0.05 0.02 -0.02 -0.01 38 1 -0.53 -0.09 -0.46 0.04 0.06 0.19 -0.07 -0.05 -0.12 39 6 0.04 -0.03 0.02 0.03 0.00 0.02 0.01 0.00 0.01 40 8 0.05 -0.06 0.07 0.01 0.03 -0.01 -0.02 0.03 -0.02 41 8 0.02 0.05 0.04 0.05 -0.09 0.02 0.01 -0.10 0.02 42 6 -0.01 -0.15 -0.03 0.02 0.05 0.02 0.02 0.07 0.02 43 1 -0.07 -0.06 -0.11 0.02 0.03 0.05 0.05 0.03 0.06 44 1 -0.03 -0.26 -0.03 0.02 0.09 0.02 0.03 0.12 0.02 45 1 -0.02 -0.19 -0.04 0.02 0.05 0.03 0.02 0.10 0.02 46 6 -0.03 -0.01 -0.02 -0.02 0.00 -0.09 0.00 0.00 -0.03 47 6 0.05 -0.02 -0.05 -0.01 0.01 0.00 -0.01 0.00 0.00 48 6 0.07 -0.05 -0.03 0.02 -0.04 0.06 0.00 -0.01 0.01 49 6 -0.01 -0.06 -0.02 0.01 -0.03 0.08 0.00 0.00 0.02 50 6 -0.03 -0.01 0.02 0.01 -0.02 0.00 0.01 -0.01 0.01 51 1 -0.05 0.01 -0.03 -0.04 0.04 -0.08 0.00 0.00 -0.03 52 1 0.06 0.00 -0.01 0.06 -0.05 0.11 0.01 -0.02 0.02 53 1 -0.05 -0.03 -0.07 0.01 0.03 0.13 0.01 0.00 0.03 54 1 -0.03 -0.05 0.01 0.02 -0.13 -0.02 -0.01 -0.04 0.01 55 1 0.01 -0.05 -0.05 -0.06 0.11 0.01 -0.03 0.03 0.00 56 8 0.01 -0.05 -0.04 -0.03 -0.02 -0.10 0.00 0.01 -0.03 57 8 0.06 0.07 0.04 -0.01 0.01 0.02 -0.02 0.00 0.01 58 1 -0.03 0.08 0.10 -0.13 0.15 -0.09 -0.08 0.08 -0.06 59 8 0.06 -0.06 0.13 0.01 -0.09 -0.07 0.00 -0.02 -0.02 60 1 0.09 -0.11 0.15 0.02 -0.12 -0.12 0.00 -0.03 -0.03 61 8 -0.04 -0.03 -0.11 0.15 -0.06 0.05 0.01 0.00 0.00 62 1 -0.06 -0.09 -0.19 0.16 0.02 0.19 0.01 0.00 0.01 63 6 -0.05 0.01 0.00 -0.07 0.02 -0.02 -0.01 0.00 -0.01 64 8 -0.03 0.02 0.00 -0.07 0.05 0.00 -0.02 0.01 0.00 65 8 -0.07 0.05 -0.02 -0.02 0.03 0.01 0.01 0.00 0.01 66 6 0.00 -0.02 0.03 0.02 -0.06 0.09 0.01 -0.01 0.02 67 1 0.00 -0.03 0.06 0.02 -0.12 0.17 0.00 -0.03 0.04 68 1 -0.01 -0.03 0.05 -0.01 -0.09 0.14 0.00 -0.02 0.03 69 1 0.04 -0.02 0.01 0.16 -0.07 0.02 0.04 -0.02 0.00 70 19 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 49 50 51 A A A Frequencies -- 370.0784 378.8438 388.6853 Red. masses -- 2.8180 6.0099 5.8163 Frc consts -- 0.2274 0.5082 0.5177 IR Inten -- 10.1436 9.3239 4.6584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.14 0.02 -0.09 -0.17 0.03 0.09 2 6 0.01 0.02 -0.01 -0.02 -0.07 0.04 0.00 -0.01 -0.03 3 6 0.01 0.00 -0.01 -0.05 -0.03 0.03 0.05 0.00 -0.05 4 6 0.01 0.00 0.00 -0.08 -0.03 -0.02 0.10 0.00 0.02 5 6 0.00 0.00 0.01 0.02 -0.02 -0.07 -0.07 0.05 0.06 6 1 0.01 0.00 0.00 -0.05 -0.07 -0.03 0.03 0.05 -0.02 7 1 0.00 0.01 0.01 -0.06 -0.09 -0.06 0.08 0.04 0.04 8 1 0.00 0.00 0.00 0.02 -0.03 -0.04 -0.17 0.05 0.02 9 1 0.03 0.02 -0.01 -0.06 -0.07 0.05 -0.04 -0.03 0.07 10 8 -0.02 0.00 -0.01 0.16 -0.01 0.04 -0.11 0.07 -0.03 11 8 0.01 0.03 0.00 0.00 -0.11 0.08 0.02 -0.09 -0.09 12 8 0.00 -0.02 -0.01 0.01 0.11 0.03 -0.02 -0.07 -0.06 13 1 -0.03 -0.01 -0.03 0.00 0.16 0.12 0.02 -0.14 -0.11 14 8 0.00 0.00 0.01 -0.06 0.06 -0.05 0.09 -0.04 0.10 15 1 0.00 0.00 -0.01 0.01 0.07 0.06 0.06 -0.05 0.00 16 6 0.00 0.00 0.01 0.02 0.01 -0.09 -0.06 0.00 0.10 17 8 0.01 0.00 0.02 -0.06 -0.01 -0.15 0.07 -0.01 0.15 18 8 0.00 0.00 0.00 0.02 0.00 0.03 -0.01 -0.02 -0.05 19 6 0.01 0.01 -0.02 -0.05 -0.06 0.11 0.05 0.06 -0.10 20 1 0.03 0.02 -0.03 -0.18 -0.17 0.19 0.18 0.17 -0.19 21 1 0.01 0.02 -0.02 -0.09 -0.11 0.16 0.08 0.10 -0.15 22 1 -0.02 0.00 -0.03 0.15 0.04 0.20 -0.15 -0.04 -0.19 23 6 -0.01 -0.01 -0.02 -0.01 0.04 0.05 0.07 0.05 -0.02 24 6 0.01 -0.04 0.01 -0.08 0.12 -0.06 -0.09 0.13 -0.05 25 6 0.01 -0.02 0.01 -0.12 0.11 -0.03 -0.11 0.09 0.00 26 6 0.00 0.00 -0.01 -0.05 0.06 -0.06 0.00 -0.03 -0.05 27 6 -0.01 0.00 0.00 -0.04 0.05 0.03 0.05 -0.02 -0.11 28 1 -0.01 -0.01 -0.02 0.00 -0.02 0.07 0.15 0.08 0.03 29 1 -0.02 -0.05 -0.01 -0.21 0.16 0.09 -0.11 0.18 0.12 30 1 -0.01 0.00 -0.01 -0.08 0.06 -0.06 0.04 -0.10 0.00 31 1 -0.02 -0.02 0.01 -0.04 0.16 0.00 0.10 0.05 -0.17 32 1 0.03 -0.02 0.03 -0.09 0.15 -0.06 -0.09 0.16 -0.04 33 8 -0.01 -0.04 0.00 0.01 0.18 0.00 -0.02 0.17 0.02 34 8 0.03 -0.04 -0.02 0.01 -0.16 -0.06 -0.01 -0.12 -0.08 35 8 0.04 0.02 0.04 0.00 -0.06 0.05 -0.08 -0.06 0.02 36 1 0.06 0.13 0.09 -0.02 0.02 0.18 -0.07 0.04 0.08 37 8 0.01 0.01 0.00 0.13 0.02 0.03 0.10 -0.03 0.04 38 1 -0.03 0.00 -0.01 0.04 0.00 -0.18 0.05 -0.04 -0.08 39 6 -0.02 0.00 -0.01 0.03 -0.03 0.02 0.05 -0.01 0.01 40 8 -0.01 0.00 -0.01 0.05 -0.07 0.04 0.02 -0.01 0.04 41 8 -0.02 0.04 -0.01 0.03 -0.04 0.02 0.03 -0.04 0.04 42 6 0.00 0.00 0.00 0.02 -0.12 0.01 0.01 -0.04 0.00 43 1 0.00 0.00 0.00 -0.01 -0.07 -0.03 -0.01 -0.01 -0.03 44 1 -0.01 0.00 0.00 0.01 -0.16 0.01 0.02 -0.08 0.00 45 1 0.00 0.00 0.00 0.02 -0.14 0.01 0.01 -0.04 -0.01 46 6 -0.01 0.01 -0.09 -0.03 -0.03 -0.01 -0.04 -0.04 0.00 47 6 -0.01 0.01 0.03 0.01 0.02 0.02 0.03 0.02 0.01 48 6 0.04 -0.06 0.11 0.00 0.01 0.04 0.00 0.02 0.04 49 6 0.02 0.05 0.12 -0.01 0.04 0.04 -0.01 0.04 0.03 50 6 0.03 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.02 -0.02 51 1 -0.02 -0.01 -0.12 -0.04 -0.06 -0.03 -0.03 -0.04 -0.01 52 1 0.08 -0.08 0.15 0.01 0.01 0.06 0.01 0.03 0.06 53 1 0.08 0.04 0.19 0.01 0.04 0.07 0.01 0.05 0.06 54 1 0.08 -0.12 -0.03 0.03 -0.04 -0.01 0.03 -0.03 -0.04 55 1 -0.06 0.16 0.04 0.01 0.06 0.02 0.04 0.06 0.01 56 8 0.00 0.01 -0.10 0.00 0.00 -0.01 -0.03 -0.05 -0.01 57 8 -0.02 -0.01 0.02 0.01 -0.01 0.00 0.03 -0.01 -0.01 58 1 -0.39 0.46 -0.39 -0.01 0.04 -0.06 0.20 -0.19 0.12 59 8 0.03 -0.11 -0.06 0.00 0.00 -0.02 -0.01 0.02 -0.01 60 1 0.05 -0.11 0.02 -0.01 0.00 -0.02 -0.02 0.02 -0.05 61 8 -0.08 0.15 -0.01 -0.05 0.08 -0.01 -0.02 0.07 0.01 62 1 -0.03 0.06 -0.28 -0.07 0.03 -0.10 -0.05 0.03 0.01 63 6 -0.02 0.01 -0.04 0.01 -0.02 0.00 0.00 -0.02 0.00 64 8 -0.05 0.04 -0.02 0.02 -0.01 0.00 0.02 -0.01 0.00 65 8 0.05 -0.02 0.02 0.02 -0.01 0.01 0.01 0.00 0.01 66 6 0.03 -0.04 0.05 0.00 0.01 -0.02 0.00 0.01 -0.02 67 1 0.02 -0.08 0.12 0.00 0.03 -0.03 0.00 0.03 -0.04 68 1 0.01 -0.07 0.10 0.02 0.01 -0.03 0.01 0.02 -0.03 69 1 0.13 -0.05 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.00 70 19 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 52 53 54 A A A Frequencies -- 400.2809 401.1711 415.0108 Red. masses -- 2.6248 4.3404 3.0740 Frc consts -- 0.2478 0.4116 0.3119 IR Inten -- 45.1845 6.6906 52.0478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.10 -0.09 -0.03 -0.01 0.01 0.00 2 6 -0.01 0.00 -0.01 -0.05 0.07 -0.07 0.00 -0.02 0.01 3 6 0.01 0.02 0.00 0.02 0.20 0.06 -0.01 -0.03 0.01 4 6 0.01 0.02 0.00 -0.05 0.21 0.01 0.01 -0.03 0.01 5 6 0.00 0.01 0.01 0.07 0.00 0.07 0.00 0.01 0.00 6 1 0.00 0.04 0.01 -0.01 0.30 0.16 -0.01 -0.03 -0.01 7 1 0.00 0.04 0.01 -0.12 0.34 0.07 0.02 -0.05 0.00 8 1 -0.01 0.00 0.02 0.26 -0.03 0.20 -0.01 0.02 -0.02 9 1 -0.03 0.00 -0.01 -0.17 0.11 -0.26 0.01 -0.02 0.03 10 8 -0.01 0.00 -0.01 -0.07 -0.12 -0.06 -0.01 0.01 0.01 11 8 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 0.00 -0.02 12 8 0.00 -0.02 0.00 0.07 -0.16 0.13 -0.01 0.02 0.00 13 1 -0.05 0.00 -0.03 -0.13 -0.10 -0.08 -0.03 0.05 0.02 14 8 0.00 -0.01 0.00 -0.11 -0.06 -0.13 0.02 0.00 0.01 15 1 -0.03 -0.02 -0.02 -0.34 -0.09 -0.21 0.04 0.00 0.02 16 6 0.00 0.00 0.01 0.07 -0.05 0.00 -0.01 0.01 0.00 17 8 0.01 0.00 0.02 -0.01 0.03 0.02 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 -0.02 0.03 0.06 0.00 0.00 -0.01 19 6 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 20 1 0.02 0.02 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 21 1 0.01 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 0.01 0.01 24 6 0.01 0.04 0.00 -0.01 0.02 -0.01 0.07 0.01 0.05 25 6 0.00 0.04 0.01 0.00 0.02 0.01 0.07 0.02 0.03 26 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.07 0.03 0.04 27 6 0.01 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.00 0.02 28 1 0.02 0.02 0.02 0.04 0.02 0.01 0.01 0.03 0.02 29 1 0.00 0.06 0.03 0.01 0.04 0.03 0.10 0.02 0.02 30 1 0.04 0.01 0.01 0.03 -0.02 0.01 0.12 0.05 0.03 31 1 0.03 0.00 -0.03 0.04 -0.01 -0.03 0.07 -0.05 0.01 32 1 0.01 0.04 0.00 -0.01 0.03 -0.01 0.05 -0.01 0.03 33 8 0.00 0.06 0.02 0.00 0.04 0.01 0.03 0.04 0.04 34 8 0.04 -0.06 0.03 0.01 -0.03 -0.01 0.08 -0.08 0.10 35 8 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.03 -0.03 -0.04 36 1 -0.03 -0.07 -0.05 -0.01 0.02 0.00 0.00 0.04 -0.10 37 8 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.04 -0.05 38 1 0.00 0.00 -0.03 0.04 0.00 0.02 -0.08 0.02 -0.03 39 6 -0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.09 -0.02 -0.06 40 8 0.01 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.09 -0.02 41 8 -0.04 0.07 -0.03 0.00 0.02 0.00 -0.09 0.17 -0.07 42 6 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 43 1 -0.01 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 -0.10 -0.01 44 1 -0.01 -0.08 0.00 0.00 -0.03 0.00 -0.02 -0.10 0.00 45 1 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 46 6 0.03 0.02 0.06 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 47 6 -0.04 -0.01 0.02 0.01 0.01 0.00 -0.02 0.02 -0.01 48 6 -0.02 -0.02 -0.05 0.00 0.01 0.02 -0.01 -0.01 0.02 49 6 0.01 -0.07 -0.05 0.00 0.02 0.01 0.02 0.00 0.03 50 6 0.03 -0.02 0.05 -0.01 -0.01 -0.01 0.03 -0.03 0.05 51 1 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 52 1 -0.03 -0.04 -0.07 0.00 0.01 0.02 0.01 -0.02 0.04 53 1 0.00 -0.09 -0.07 0.00 0.02 0.02 0.03 -0.01 0.05 54 1 0.00 0.07 0.07 0.00 -0.02 -0.01 -0.03 -0.08 0.06 55 1 -0.06 -0.08 0.02 0.01 0.03 0.00 -0.01 0.04 -0.01 56 8 0.10 0.16 0.05 -0.02 -0.03 -0.01 -0.04 0.01 -0.02 57 8 -0.06 -0.01 0.03 0.01 0.00 -0.01 -0.03 0.03 -0.02 58 1 -0.53 0.56 -0.43 0.14 -0.15 0.11 0.41 -0.49 0.41 59 8 -0.01 0.00 -0.03 0.00 0.01 0.00 -0.01 -0.01 -0.03 60 1 0.00 0.00 0.03 -0.01 0.00 -0.03 -0.06 -0.05 -0.28 61 8 0.02 -0.11 -0.02 -0.01 0.03 0.01 -0.01 0.02 -0.01 62 1 0.02 -0.08 0.03 -0.02 0.02 0.01 -0.16 -0.05 0.16 63 6 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.03 64 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 65 8 -0.03 0.02 -0.01 0.01 0.00 0.00 0.04 -0.01 0.01 66 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 67 1 0.00 0.02 -0.03 0.00 0.01 0.00 0.00 -0.03 0.05 68 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 0.04 69 1 -0.04 0.02 0.02 0.00 0.00 0.00 0.05 -0.02 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 432.7320 439.3193 444.3008 Red. masses -- 2.0514 1.6002 5.4606 Frc consts -- 0.2263 0.1820 0.6351 IR Inten -- 25.3542 43.4497 10.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.11 0.00 0.01 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 0.13 -0.10 4 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.07 0.12 -0.11 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.06 -0.03 -0.05 6 1 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.12 0.29 -0.11 7 1 0.01 -0.04 0.01 0.00 0.00 0.00 -0.04 0.22 -0.12 8 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.14 -0.11 0.05 9 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.23 0.00 0.00 10 8 -0.03 0.00 0.00 -0.01 0.00 0.00 0.28 0.03 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 -0.07 0.06 12 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.10 13 1 0.01 0.01 0.04 -0.02 0.01 0.00 0.07 -0.14 -0.16 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 15 1 0.03 0.01 0.02 0.00 0.00 0.00 -0.17 -0.10 -0.08 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.03 0.07 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.02 0.14 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.04 -0.08 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.03 -0.05 20 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.13 0.13 -0.11 21 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.04 0.06 -0.10 22 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.13 -0.05 -0.12 23 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.00 0.10 24 6 0.02 0.01 0.01 0.00 -0.01 0.02 0.04 -0.01 0.01 25 6 0.04 0.00 0.02 0.00 0.00 0.00 0.01 0.02 -0.03 26 6 0.04 -0.01 0.03 0.01 0.01 -0.01 -0.04 0.07 0.01 27 6 0.05 -0.01 0.01 0.00 0.00 -0.01 -0.11 0.03 0.11 28 1 0.03 0.03 0.01 0.00 0.00 -0.01 -0.20 -0.07 0.05 29 1 0.09 0.03 0.02 -0.01 -0.01 -0.01 -0.05 -0.02 -0.05 30 1 0.06 0.00 0.03 0.01 0.01 -0.01 -0.07 0.13 -0.03 31 1 0.06 -0.03 0.00 0.00 0.00 -0.01 -0.07 0.03 0.07 32 1 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.02 33 8 0.01 0.03 0.02 0.01 -0.01 0.00 0.08 0.00 -0.03 34 8 0.01 -0.01 0.02 -0.01 0.00 0.04 0.01 0.01 0.07 35 8 -0.02 -0.01 -0.04 -0.02 -0.01 -0.01 0.04 -0.01 -0.01 36 1 0.01 0.05 -0.07 -0.02 -0.01 -0.01 0.03 -0.01 0.02 37 8 -0.03 0.01 -0.02 0.01 0.01 -0.01 0.00 0.02 -0.01 38 1 -0.07 -0.01 0.00 0.03 0.01 0.00 0.02 0.03 -0.06 39 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.04 -0.01 0.04 40 8 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.03 -0.02 -0.02 41 8 -0.03 0.05 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.03 42 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 43 1 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 44 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 45 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 46 6 -0.04 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 47 6 0.02 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.01 48 6 0.00 0.06 -0.04 0.04 0.03 -0.05 0.01 0.01 -0.03 49 6 0.01 0.07 -0.04 0.02 0.06 -0.05 0.01 0.03 -0.03 50 6 -0.04 0.00 -0.02 -0.04 0.02 0.00 -0.01 0.01 0.02 51 1 -0.04 -0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 52 1 -0.06 0.09 -0.10 0.02 0.00 -0.10 -0.02 0.02 -0.08 53 1 -0.03 0.07 -0.10 -0.02 0.08 -0.10 -0.02 0.03 -0.07 54 1 -0.08 0.00 -0.01 -0.08 0.01 0.01 -0.07 -0.01 0.03 55 1 0.02 0.00 -0.01 -0.03 -0.04 0.00 -0.01 -0.02 -0.01 56 8 -0.04 -0.10 -0.01 -0.03 -0.07 -0.02 -0.02 -0.04 -0.01 57 8 0.06 -0.05 0.00 0.02 -0.08 0.02 0.01 -0.02 -0.01 58 1 -0.12 0.19 -0.21 -0.21 0.23 -0.26 0.00 -0.01 -0.01 59 8 -0.04 0.03 0.00 0.03 0.04 0.06 -0.01 0.00 0.01 60 1 0.06 0.14 0.58 0.02 -0.08 -0.25 0.03 0.03 0.22 61 8 0.00 0.03 0.10 0.01 0.06 0.01 0.00 0.02 0.04 62 1 0.39 0.19 -0.40 -0.44 -0.07 0.69 0.12 0.07 -0.12 63 6 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 64 8 0.04 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 65 8 -0.01 0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 66 6 0.00 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 0.04 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.02 68 1 0.02 0.03 -0.06 0.01 0.00 -0.01 0.00 -0.01 0.01 69 1 -0.06 0.02 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 463.9653 477.3972 478.5596 Red. masses -- 4.2946 5.0359 5.8004 Frc consts -- 0.5447 0.6762 0.7827 IR Inten -- 13.5941 2.8576 2.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.07 -0.04 0.03 -0.01 0.00 0.00 2 6 -0.01 0.01 0.02 0.06 0.01 0.06 0.02 0.01 0.01 3 6 -0.03 0.00 0.00 -0.06 -0.05 0.06 -0.01 -0.02 0.01 4 6 -0.01 0.00 -0.03 -0.14 -0.04 -0.11 -0.02 -0.02 -0.01 5 6 0.05 -0.01 -0.04 0.20 0.00 -0.18 0.03 0.00 -0.02 6 1 -0.03 0.00 -0.02 0.00 -0.17 0.04 0.01 -0.05 0.01 7 1 -0.03 -0.02 -0.06 -0.18 -0.15 -0.25 -0.02 -0.04 -0.03 8 1 0.07 -0.01 -0.04 0.44 0.06 -0.24 0.07 0.01 -0.04 9 1 0.01 0.02 0.00 0.08 0.02 0.04 0.05 0.02 0.00 10 8 0.04 -0.01 0.03 0.02 -0.05 0.09 -0.01 -0.01 0.01 11 8 -0.02 0.05 0.00 0.08 0.00 0.00 0.01 0.04 -0.01 12 8 -0.02 0.03 0.00 0.01 0.11 0.07 0.00 0.02 0.01 13 1 0.16 -0.09 0.06 -0.01 0.18 0.19 0.03 0.01 0.04 14 8 -0.02 0.00 -0.02 -0.16 0.09 -0.12 -0.02 0.01 -0.02 15 1 -0.02 0.00 0.01 -0.05 0.11 0.04 0.01 0.02 0.01 16 6 -0.02 -0.01 0.02 -0.07 -0.04 0.09 -0.01 0.00 0.01 17 8 0.01 -0.01 0.04 0.05 -0.02 0.19 0.00 0.00 0.02 18 8 -0.01 -0.01 -0.02 -0.04 -0.05 -0.04 0.00 0.00 0.00 19 6 0.01 0.01 -0.01 0.04 0.04 -0.05 0.00 0.00 -0.01 20 1 0.04 0.03 -0.03 0.17 0.16 -0.13 0.02 0.01 -0.01 21 1 0.01 0.02 -0.03 0.07 0.08 -0.12 0.01 0.01 -0.01 22 1 -0.04 -0.02 -0.03 -0.16 -0.08 -0.15 -0.02 -0.01 -0.01 23 6 0.00 0.02 0.05 0.05 -0.01 -0.07 0.03 0.03 0.03 24 6 0.01 0.03 -0.09 -0.02 0.00 0.03 -0.06 0.05 -0.11 25 6 0.11 0.00 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.11 26 6 0.04 -0.09 0.09 0.04 0.00 -0.03 -0.06 -0.16 0.04 27 6 0.06 -0.04 0.08 0.04 -0.01 -0.07 0.04 -0.04 0.03 28 1 0.02 0.02 0.06 0.10 0.02 -0.05 0.08 0.04 0.06 29 1 0.23 0.11 0.03 -0.03 -0.02 0.03 0.12 0.13 -0.02 30 1 0.01 -0.09 0.09 0.08 -0.02 -0.01 -0.15 -0.21 0.07 31 1 0.10 -0.09 0.06 0.00 -0.01 -0.04 0.06 0.02 0.00 32 1 0.00 -0.02 -0.10 0.00 0.02 0.05 -0.12 -0.01 -0.16 33 8 -0.02 0.09 0.02 -0.03 -0.03 0.00 -0.01 0.16 0.03 34 8 -0.02 -0.01 -0.10 0.01 0.00 0.00 -0.06 -0.09 0.01 35 8 0.14 0.03 -0.04 -0.08 -0.01 0.02 0.17 0.03 -0.05 36 1 0.11 -0.07 -0.02 -0.05 0.05 -0.03 0.11 -0.12 0.06 37 8 -0.17 -0.06 0.01 0.06 0.03 -0.02 -0.16 -0.12 0.08 38 1 -0.16 -0.06 0.16 0.01 0.02 -0.04 -0.13 -0.11 0.20 39 6 -0.01 0.00 0.02 0.02 0.00 -0.03 0.00 0.00 0.00 40 8 0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 41 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 43 1 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 44 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 45 1 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 -0.01 0.00 46 6 -0.06 -0.07 -0.01 0.01 0.01 0.00 0.05 0.07 0.04 47 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 48 6 -0.04 0.01 0.08 0.00 0.00 0.00 0.06 -0.02 -0.08 49 6 -0.05 -0.03 0.06 0.01 0.00 0.00 0.00 0.03 -0.06 50 6 -0.01 -0.04 -0.05 0.01 0.00 0.00 -0.05 0.05 0.07 51 1 -0.12 0.00 -0.07 0.01 0.00 0.01 0.14 -0.09 0.09 52 1 0.02 0.03 0.18 0.00 0.00 -0.01 0.02 -0.04 -0.14 53 1 0.00 -0.02 0.14 0.01 -0.01 -0.01 -0.08 0.05 -0.15 54 1 0.07 -0.04 -0.07 0.00 0.01 0.00 -0.07 0.09 0.08 55 1 0.01 0.09 0.01 0.00 -0.01 0.00 0.02 -0.13 -0.01 56 8 0.02 0.00 -0.04 0.00 0.01 0.01 -0.01 0.01 0.09 57 8 0.04 0.01 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.01 58 1 -0.06 0.14 -0.09 0.01 -0.01 0.00 0.00 -0.05 0.02 59 8 -0.01 0.05 -0.01 0.00 0.00 0.00 0.04 -0.05 0.06 60 1 -0.09 0.00 -0.38 0.01 0.00 0.03 0.09 -0.07 0.18 61 8 -0.04 0.03 -0.10 0.01 -0.01 0.01 0.00 -0.01 0.04 62 1 -0.29 -0.10 0.19 0.03 0.01 -0.01 0.08 0.05 -0.02 63 6 -0.04 -0.09 0.06 0.00 0.01 0.00 0.06 0.13 -0.09 64 8 0.11 -0.10 0.06 -0.01 0.01 0.00 -0.16 0.15 -0.10 65 8 -0.06 0.07 0.02 0.00 0.00 0.00 0.10 -0.11 -0.03 66 6 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 -0.04 0.04 67 1 0.01 0.10 -0.14 0.00 -0.01 0.01 -0.02 -0.13 0.19 68 1 0.03 0.08 -0.14 0.00 -0.01 0.01 -0.04 -0.11 0.19 69 1 -0.17 0.06 0.07 0.01 0.00 0.00 0.24 -0.09 -0.12 70 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 -- 514.4780 525.7873 549.7188 Red. masses -- 4.1477 1.5580 1.1697 Frc consts -- 0.6468 0.2538 0.2083 IR Inten -- 3.1794 97.6265 164.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 -0.01 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 6 1 -0.01 0.03 -0.02 0.00 0.04 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 9 1 -0.02 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 8 0.01 -0.01 0.01 0.00 -0.03 0.04 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 13 1 0.22 -0.17 0.04 0.74 -0.56 0.14 0.01 -0.01 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.01 -0.03 0.00 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.02 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 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 23 6 -0.01 0.01 0.01 -0.02 -0.02 -0.04 0.00 0.00 0.00 24 6 0.01 -0.02 0.01 -0.03 0.01 -0.02 0.01 0.00 0.00 25 6 0.02 -0.01 0.04 0.02 0.02 0.03 0.00 0.00 -0.01 26 6 0.06 0.04 0.01 0.06 0.02 0.02 -0.01 0.00 0.00 27 6 0.03 0.01 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 28 1 -0.02 0.01 0.00 -0.01 -0.03 -0.04 0.01 -0.01 0.00 29 1 0.03 -0.02 0.03 0.05 0.05 0.05 -0.01 0.00 -0.01 30 1 0.08 0.07 -0.01 0.08 0.04 0.01 -0.01 -0.01 0.00 31 1 0.04 -0.05 0.02 0.02 -0.14 0.04 -0.01 0.00 0.00 32 1 0.02 0.00 0.03 -0.03 0.01 -0.02 0.01 0.00 0.00 33 8 0.01 -0.03 0.00 -0.06 -0.02 -0.02 0.00 0.00 0.00 34 8 0.01 -0.03 -0.06 -0.01 -0.05 -0.02 0.00 0.00 0.01 35 8 -0.04 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 36 1 -0.03 -0.05 -0.06 0.00 0.05 -0.03 -0.01 -0.04 0.01 37 8 0.03 0.04 -0.03 0.01 0.03 -0.03 0.00 0.00 0.00 38 1 0.00 0.03 -0.04 -0.04 0.02 -0.03 0.01 0.00 0.01 39 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 40 8 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 41 8 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 46 6 0.04 -0.02 0.05 -0.01 0.00 0.01 0.00 -0.01 0.00 47 6 0.11 0.04 0.04 -0.02 -0.01 0.00 0.00 0.01 -0.01 48 6 -0.08 0.07 0.09 0.02 -0.01 -0.02 -0.02 -0.01 0.02 49 6 -0.10 -0.08 0.04 0.02 0.01 -0.01 0.00 -0.02 0.02 50 6 -0.01 -0.02 -0.05 -0.01 -0.01 0.01 0.02 -0.01 0.01 51 1 0.13 -0.08 0.17 -0.02 -0.02 -0.01 0.01 0.00 0.01 52 1 -0.01 0.16 0.24 0.01 -0.03 -0.06 -0.01 0.02 0.06 53 1 -0.03 -0.10 0.12 0.00 0.02 -0.04 0.04 -0.03 0.07 54 1 0.01 0.03 -0.05 0.00 0.01 0.01 0.03 -0.02 0.01 55 1 0.18 0.06 0.03 -0.02 -0.02 0.00 0.03 0.02 -0.01 56 8 -0.07 -0.11 0.12 0.01 0.03 0.00 0.00 -0.01 0.01 57 8 0.17 -0.03 0.02 -0.03 0.00 0.00 0.01 0.02 -0.02 58 1 -0.09 0.35 -0.33 0.02 -0.06 0.04 0.04 -0.02 0.02 59 8 -0.08 0.12 -0.03 0.02 -0.03 0.01 -0.01 -0.01 -0.07 60 1 -0.14 0.10 -0.28 0.03 -0.03 0.06 0.09 0.25 0.78 61 8 0.00 -0.10 -0.12 0.00 0.01 0.02 0.00 0.00 -0.05 62 1 0.03 -0.07 -0.14 -0.01 0.01 0.03 -0.33 -0.12 0.41 63 6 0.03 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 64 8 -0.11 0.11 -0.05 0.00 0.00 -0.01 -0.01 0.01 0.00 65 8 0.04 -0.02 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.01 66 6 -0.02 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 -0.04 -0.07 0.14 0.00 0.00 0.00 0.00 0.00 0.01 68 1 -0.05 -0.06 0.14 0.00 0.00 0.00 0.00 0.00 0.01 69 1 0.13 -0.05 -0.06 0.01 0.00 -0.01 0.01 0.00 0.00 70 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 -- 551.1454 560.7489 574.0627 Red. masses -- 2.8390 5.5534 5.4701 Frc consts -- 0.5081 1.0288 1.0621 IR Inten -- 32.8419 43.9548 15.7664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.20 -0.09 0.00 -0.07 -0.02 -0.03 2 6 0.00 -0.02 0.01 0.01 -0.01 0.08 0.02 0.00 -0.03 3 6 0.01 0.00 0.01 0.05 0.10 0.01 0.01 0.01 0.03 4 6 0.00 0.02 -0.01 0.09 0.07 -0.16 0.03 0.00 -0.04 5 6 -0.01 0.00 -0.01 -0.09 -0.15 -0.15 -0.03 -0.02 -0.06 6 1 0.01 0.01 -0.01 0.00 0.25 0.09 0.01 0.03 0.08 7 1 -0.01 0.01 -0.03 0.02 0.17 -0.13 0.01 0.00 -0.06 8 1 0.01 0.00 0.00 -0.19 -0.19 -0.10 -0.11 -0.04 -0.05 9 1 0.00 -0.02 0.00 -0.04 0.00 -0.01 0.03 0.01 -0.07 10 8 -0.01 -0.02 0.01 -0.01 -0.16 0.16 0.00 -0.03 -0.02 11 8 0.02 -0.01 -0.01 -0.02 0.01 -0.04 -0.03 0.04 -0.03 12 8 -0.03 0.01 0.02 -0.02 0.05 0.03 0.01 0.02 0.05 13 1 0.61 -0.44 0.15 -0.45 0.32 -0.12 -0.31 0.26 -0.02 14 8 -0.01 0.01 0.00 0.03 -0.03 0.08 0.02 -0.01 0.03 15 1 -0.02 0.01 0.05 -0.05 -0.04 -0.01 0.02 -0.01 0.00 16 6 -0.01 0.01 0.00 -0.08 0.16 -0.04 -0.04 0.03 -0.02 17 8 0.00 0.00 -0.01 0.03 0.03 -0.14 0.02 0.02 -0.02 18 8 0.00 -0.01 0.02 0.07 -0.04 0.18 0.00 -0.03 0.08 19 6 0.01 0.01 0.00 0.07 0.05 -0.01 0.05 0.04 0.00 20 1 0.01 0.01 0.00 0.00 -0.01 0.03 0.04 0.03 0.00 21 1 0.01 0.01 0.00 0.04 0.02 0.02 0.04 0.04 0.00 22 1 0.01 0.01 0.00 0.15 0.10 0.03 0.04 0.04 -0.01 23 6 0.08 0.07 0.07 0.07 -0.03 -0.06 -0.11 0.09 0.15 24 6 0.01 -0.07 0.04 0.03 0.02 0.02 -0.09 -0.06 -0.04 25 6 -0.09 -0.08 -0.06 0.00 0.02 -0.02 0.04 -0.07 0.07 26 6 -0.11 -0.05 -0.08 -0.03 -0.02 -0.01 0.15 -0.01 0.01 27 6 0.04 0.06 -0.03 -0.02 -0.01 -0.07 0.10 -0.01 0.06 28 1 0.10 0.11 0.07 0.13 -0.07 0.00 -0.21 0.28 0.01 29 1 -0.17 -0.16 -0.11 -0.01 0.01 -0.02 0.11 -0.02 0.10 30 1 -0.20 -0.08 -0.07 -0.01 -0.06 0.02 0.15 0.03 -0.02 31 1 0.10 0.19 -0.11 -0.03 0.03 -0.07 0.15 -0.04 0.02 32 1 0.01 -0.04 0.04 0.03 0.01 0.01 -0.09 -0.03 -0.03 33 8 0.12 0.03 0.06 -0.01 0.02 0.01 0.06 -0.02 -0.01 34 8 -0.02 0.09 0.00 0.03 0.01 0.05 -0.09 -0.05 -0.16 35 8 0.01 0.03 0.04 0.02 0.00 -0.01 -0.09 0.01 0.04 36 1 -0.02 -0.04 0.10 0.01 -0.03 0.01 -0.03 0.12 -0.07 37 8 0.03 -0.04 0.05 -0.01 -0.03 0.02 0.04 0.08 -0.06 38 1 0.09 -0.02 0.04 0.00 -0.02 0.01 -0.08 0.04 -0.01 39 6 -0.05 0.00 -0.03 0.06 0.00 -0.07 -0.15 0.00 0.17 40 8 -0.03 -0.06 -0.03 -0.03 0.00 0.02 0.08 -0.01 -0.05 41 8 -0.06 0.08 -0.05 -0.02 0.01 0.03 0.04 -0.04 -0.08 42 6 0.01 -0.05 0.01 0.00 0.02 -0.01 0.01 -0.05 0.01 43 1 0.03 -0.08 0.02 0.01 0.00 0.00 -0.04 -0.01 0.02 44 1 0.01 -0.03 0.01 0.02 0.01 -0.01 -0.04 0.00 0.01 45 1 0.01 -0.03 0.01 -0.01 0.06 -0.02 0.02 -0.14 0.05 46 6 0.04 0.03 -0.02 0.00 -0.01 -0.01 0.04 0.03 0.00 47 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.09 0.00 48 6 -0.02 -0.02 0.02 -0.01 0.01 0.00 -0.02 -0.07 0.01 49 6 -0.03 0.00 0.02 0.01 -0.01 0.00 -0.08 0.03 0.01 50 6 0.00 0.04 -0.03 0.02 -0.01 0.01 -0.10 0.05 -0.06 51 1 0.03 0.05 -0.02 0.01 0.01 0.01 0.02 -0.05 -0.06 52 1 0.00 -0.02 0.04 -0.01 0.02 0.00 0.01 -0.10 0.03 53 1 0.00 0.00 0.04 0.02 -0.02 0.00 -0.08 0.07 0.04 54 1 0.01 0.03 -0.04 -0.01 -0.03 0.02 0.00 0.11 -0.09 55 1 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.12 0.00 56 8 0.02 -0.03 -0.04 -0.02 -0.02 0.00 0.12 -0.01 -0.02 57 8 -0.01 0.02 0.00 0.02 -0.01 0.00 -0.07 0.06 -0.01 58 1 -0.04 0.02 0.03 0.00 0.02 -0.03 -0.09 -0.03 0.15 59 8 0.00 0.01 0.01 -0.02 0.02 0.00 0.05 -0.02 0.04 60 1 -0.02 0.02 -0.05 -0.03 -0.01 -0.11 0.04 0.06 0.16 61 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.03 0.01 0.03 62 1 0.04 0.02 0.00 0.03 0.00 -0.08 -0.01 0.06 0.19 63 6 0.02 0.02 0.03 -0.01 -0.01 0.00 0.06 0.07 0.04 64 8 0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 65 8 -0.03 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 67 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 68 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 69 1 -0.02 0.01 0.03 -0.01 0.00 0.01 0.01 -0.01 0.00 70 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 -- 581.5099 588.1420 599.6566 Red. masses -- 6.3942 5.4558 6.0125 Frc consts -- 1.2739 1.1119 1.2738 IR Inten -- 13.6123 5.2576 10.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 0.03 0.00 0.15 -0.02 -0.02 0.07 2 6 0.03 -0.01 -0.05 -0.03 0.02 0.11 0.13 0.05 0.05 3 6 0.02 -0.02 0.05 0.00 0.04 -0.10 0.10 0.00 -0.02 4 6 0.01 -0.01 -0.03 -0.02 0.04 0.04 -0.04 0.00 0.02 5 6 -0.04 0.01 -0.06 0.07 -0.04 0.08 0.03 -0.02 0.02 6 1 0.04 -0.03 0.09 -0.04 0.08 -0.15 0.16 -0.08 0.01 7 1 0.01 -0.05 -0.08 -0.03 0.14 0.13 -0.06 0.06 0.05 8 1 -0.13 -0.01 -0.03 0.28 0.01 0.03 0.23 0.02 -0.02 9 1 0.04 0.00 -0.10 -0.03 0.01 0.19 0.17 0.05 0.06 10 8 -0.01 -0.01 -0.09 -0.01 -0.03 0.22 -0.06 -0.04 0.08 11 8 0.01 0.00 -0.01 -0.02 0.03 -0.03 0.05 0.05 -0.09 12 8 0.01 0.03 0.09 -0.03 -0.04 -0.16 -0.03 -0.01 -0.05 13 1 0.14 -0.06 0.13 -0.34 0.16 -0.29 0.12 -0.15 -0.08 14 8 0.02 0.00 0.02 -0.04 0.00 -0.03 -0.05 0.04 -0.03 15 1 0.04 0.01 0.04 -0.08 -0.01 -0.08 0.00 0.05 0.01 16 6 -0.03 -0.01 -0.02 0.05 0.07 0.05 0.02 0.04 0.02 17 8 0.03 0.02 0.01 -0.05 -0.04 -0.05 -0.02 -0.01 -0.03 18 8 -0.03 -0.05 0.08 0.09 0.10 -0.13 0.04 0.04 -0.03 19 6 0.06 0.06 -0.01 -0.12 -0.11 0.01 -0.04 -0.04 0.00 20 1 0.08 0.07 -0.02 -0.16 -0.14 0.04 -0.07 -0.06 0.02 21 1 0.06 0.06 -0.01 -0.12 -0.12 0.03 -0.04 -0.05 0.02 22 1 0.02 0.03 -0.02 -0.02 -0.05 0.06 0.00 -0.01 0.02 23 6 -0.07 0.05 0.09 0.08 0.05 0.02 -0.20 0.01 0.09 24 6 0.00 -0.03 0.00 -0.04 -0.05 0.00 0.02 0.08 0.02 25 6 -0.02 -0.03 -0.01 0.00 -0.08 0.03 -0.04 0.06 -0.05 26 6 -0.02 -0.01 -0.03 0.06 -0.05 -0.03 -0.04 -0.08 -0.09 27 6 0.01 0.01 0.01 0.10 0.01 -0.03 -0.08 -0.11 -0.12 28 1 -0.13 0.16 0.01 0.11 0.10 0.03 -0.28 0.30 -0.07 29 1 -0.05 -0.06 -0.02 0.04 -0.07 0.03 -0.09 0.06 -0.02 30 1 -0.04 -0.01 -0.03 0.05 -0.07 -0.02 0.00 -0.18 -0.02 31 1 0.03 0.05 -0.02 0.13 0.06 -0.07 -0.11 -0.07 -0.10 32 1 0.00 -0.01 0.00 -0.03 -0.03 0.01 0.02 0.10 0.01 33 8 0.04 0.00 -0.01 0.05 0.01 0.04 0.01 0.01 -0.04 34 8 -0.04 0.09 -0.03 -0.06 0.04 -0.10 0.06 0.02 0.14 35 8 -0.01 0.01 0.03 -0.05 0.01 0.03 0.03 -0.02 -0.01 36 1 -0.01 0.03 0.04 -0.02 0.07 -0.03 0.02 0.04 0.09 37 8 0.01 0.00 0.00 0.03 0.03 -0.02 0.00 0.00 0.02 38 1 0.01 0.00 0.00 -0.03 0.01 0.02 -0.08 -0.03 0.04 39 6 -0.09 0.00 0.10 -0.02 -0.01 -0.01 -0.17 0.00 0.24 40 8 0.04 -0.01 -0.03 -0.01 -0.02 -0.01 0.10 0.03 -0.04 41 8 0.02 -0.01 -0.05 -0.02 0.02 -0.01 0.08 -0.06 -0.08 42 6 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 43 1 -0.02 -0.01 0.02 0.01 -0.03 0.01 -0.06 0.04 0.01 44 1 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.05 0.02 0.01 45 1 0.01 -0.08 0.03 0.01 -0.01 0.00 0.01 -0.13 0.06 46 6 -0.17 -0.01 0.05 -0.07 0.02 0.03 0.06 -0.06 -0.03 47 6 -0.02 0.18 0.03 -0.01 0.05 0.01 0.00 0.01 0.01 48 6 0.12 0.07 -0.03 0.05 0.00 0.00 -0.02 0.04 -0.02 49 6 0.09 -0.04 -0.05 -0.01 -0.01 -0.01 0.08 -0.01 -0.01 50 6 0.05 -0.03 0.01 -0.03 0.02 -0.04 0.09 -0.06 0.05 51 1 -0.15 0.07 0.13 -0.07 0.04 0.04 0.07 -0.04 0.00 52 1 0.09 0.07 -0.07 0.06 -0.02 0.00 -0.06 0.07 -0.06 53 1 0.03 -0.07 -0.14 -0.03 0.00 -0.04 0.09 -0.04 -0.01 54 1 0.09 0.00 0.00 0.04 0.07 -0.05 0.01 -0.12 0.07 55 1 -0.03 0.24 0.03 -0.01 0.07 0.01 0.00 0.00 0.01 56 8 -0.19 0.16 0.12 -0.04 0.07 0.04 -0.01 -0.03 -0.01 57 8 0.08 -0.12 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 58 1 0.25 -0.06 -0.21 0.08 -0.04 -0.03 0.00 0.02 -0.04 59 8 0.03 -0.10 -0.03 0.04 -0.06 0.01 -0.06 0.05 -0.03 60 1 0.13 -0.22 0.08 0.08 -0.08 0.10 -0.06 0.03 -0.10 61 8 -0.03 -0.04 -0.04 0.00 -0.03 -0.01 -0.02 0.03 0.00 62 1 -0.06 -0.11 -0.09 -0.01 -0.02 0.04 -0.04 -0.04 -0.09 63 6 -0.15 -0.09 -0.06 -0.05 0.00 0.00 0.02 -0.06 -0.03 64 8 0.04 0.03 -0.04 0.01 0.01 -0.03 0.00 -0.01 0.05 65 8 0.07 -0.06 0.14 0.02 -0.05 0.07 0.01 0.07 -0.08 66 6 0.08 0.02 -0.11 0.04 0.01 -0.06 -0.06 0.00 0.08 67 1 0.07 0.04 -0.11 0.04 0.01 -0.06 -0.05 -0.01 0.07 68 1 0.07 0.02 -0.11 0.04 0.01 -0.06 -0.05 0.00 0.08 69 1 0.04 0.02 -0.09 0.03 0.01 -0.05 -0.04 -0.01 0.07 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 616.2045 652.0092 674.5208 Red. masses -- 6.4019 5.2951 4.7674 Frc consts -- 1.4322 1.3263 1.2780 IR Inten -- 30.4848 24.4165 18.6738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.11 0.03 -0.01 2 6 0.06 0.01 0.01 0.00 0.01 0.00 -0.09 0.16 -0.02 3 6 0.05 -0.01 0.00 0.00 0.00 0.00 -0.11 0.07 0.03 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 -0.15 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.17 -0.13 6 1 0.08 -0.05 0.02 0.00 0.00 0.00 -0.10 0.10 0.09 7 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.07 -0.10 -0.15 8 1 0.06 0.01 -0.01 -0.01 0.00 0.00 -0.46 -0.19 -0.20 9 1 0.07 0.01 0.01 0.00 0.01 0.00 -0.17 0.19 -0.16 10 8 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.05 0.02 -0.06 11 8 0.02 0.01 -0.03 0.00 0.01 0.00 0.03 0.03 0.04 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.12 13 1 0.08 -0.07 -0.01 -0.01 0.01 0.00 0.05 0.03 0.16 14 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.08 -0.05 0.05 15 1 0.01 0.02 0.01 0.00 0.00 0.00 0.09 -0.05 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.04 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.11 -0.08 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.12 0.01 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.06 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.09 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.12 0.00 23 6 -0.08 -0.04 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.01 24 6 0.05 0.06 0.02 -0.03 0.01 0.01 -0.04 0.02 0.00 25 6 -0.01 0.07 -0.02 0.00 0.01 0.00 -0.02 -0.03 -0.01 26 6 -0.03 0.00 -0.01 0.02 0.00 0.00 0.03 -0.10 -0.08 27 6 -0.07 -0.06 -0.05 0.00 -0.01 0.01 0.02 -0.05 0.01 28 1 -0.10 0.02 -0.04 -0.01 -0.03 0.00 0.02 -0.02 0.02 29 1 -0.04 0.07 -0.01 0.02 0.03 0.01 0.00 -0.01 0.01 30 1 0.02 -0.03 0.01 0.02 0.00 0.00 0.01 -0.13 -0.07 31 1 -0.11 -0.07 -0.02 -0.01 -0.03 0.02 -0.02 -0.02 0.05 32 1 0.06 0.05 0.03 -0.05 0.01 0.00 -0.04 0.05 0.00 33 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.00 34 8 0.11 -0.09 0.08 0.01 -0.07 0.03 0.00 0.01 0.03 35 8 0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.01 36 1 -0.03 -0.24 -0.03 -0.04 -0.24 -0.07 0.04 0.28 0.07 37 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.03 0.04 -0.02 38 1 -0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.09 0.00 0.07 39 6 -0.03 0.00 0.06 0.01 0.00 0.00 0.00 -0.01 0.01 40 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 41 8 0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 43 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 45 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 46 6 -0.04 0.23 0.00 0.12 0.12 -0.05 0.02 0.03 0.00 47 6 0.00 -0.04 -0.11 -0.05 0.20 0.05 -0.01 0.00 -0.03 48 6 -0.07 -0.08 0.06 0.11 0.05 0.05 -0.01 0.00 -0.01 49 6 -0.12 -0.03 0.07 -0.07 0.00 -0.04 0.04 -0.02 0.01 50 6 -0.03 0.14 0.01 -0.09 0.06 -0.05 0.04 0.00 0.02 51 1 -0.07 0.32 -0.01 0.21 0.01 0.01 0.02 0.05 0.01 52 1 0.02 -0.04 0.20 0.15 0.03 0.08 -0.02 0.02 -0.01 53 1 -0.04 -0.05 0.17 -0.11 -0.03 -0.11 0.06 -0.04 0.02 54 1 -0.11 0.06 0.03 -0.18 0.04 -0.02 0.03 -0.02 0.02 55 1 -0.04 0.01 -0.11 -0.12 0.42 0.06 -0.02 -0.01 -0.03 56 8 -0.04 -0.09 -0.09 -0.19 0.05 -0.07 -0.02 -0.01 -0.01 57 8 0.08 0.03 0.02 0.01 -0.08 0.01 0.02 0.00 0.00 58 1 -0.13 0.11 0.07 0.24 -0.07 -0.19 -0.02 0.02 0.00 59 8 0.02 0.01 0.02 0.07 -0.11 0.01 -0.02 0.02 -0.01 60 1 -0.04 0.09 -0.02 0.16 -0.20 0.13 -0.02 0.02 -0.03 61 8 0.03 -0.09 -0.03 -0.01 -0.08 -0.06 0.00 -0.01 0.00 62 1 0.13 0.04 0.02 0.05 0.00 -0.01 -0.03 -0.05 -0.02 63 6 -0.06 0.19 0.14 0.23 0.13 0.11 0.00 0.01 0.01 64 8 0.03 -0.02 -0.09 0.04 -0.14 0.08 0.00 -0.01 0.00 65 8 -0.08 -0.14 0.22 -0.05 0.01 -0.12 -0.01 0.00 0.01 66 6 0.15 0.01 -0.21 -0.09 -0.02 0.11 0.01 0.00 -0.01 67 1 0.13 0.02 -0.20 -0.06 0.00 0.04 0.01 0.00 -0.01 68 1 0.13 0.03 -0.23 -0.07 0.02 0.02 0.00 0.00 -0.01 69 1 0.08 0.05 -0.14 -0.16 0.02 0.19 0.00 0.00 0.00 70 19 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 687.6084 701.5799 703.8663 Red. masses -- 2.9012 3.2696 4.9112 Frc consts -- 0.8082 0.9482 1.4336 IR Inten -- 4.7274 61.1236 12.1936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.05 0.03 -0.04 0.24 0.10 -0.14 2 6 -0.04 0.04 0.00 0.00 -0.09 0.03 0.10 -0.15 0.13 3 6 -0.07 -0.01 -0.02 0.04 0.00 0.00 0.18 -0.02 0.01 4 6 -0.01 -0.01 0.07 0.01 0.04 -0.03 0.02 0.09 -0.09 5 6 0.05 0.03 0.05 -0.03 0.02 -0.01 -0.12 0.04 -0.03 6 1 -0.08 -0.03 -0.08 0.00 0.06 0.00 0.14 0.07 0.05 7 1 0.03 -0.04 0.07 -0.02 0.07 -0.04 -0.06 0.18 -0.08 8 1 0.18 0.05 0.05 -0.17 -0.02 0.04 -0.49 -0.07 0.11 9 1 0.00 0.04 0.00 0.00 -0.10 0.06 0.19 -0.16 0.23 10 8 0.05 0.02 0.01 -0.02 -0.02 0.03 -0.09 -0.04 0.09 11 8 -0.02 0.05 0.04 -0.01 -0.03 0.00 -0.08 0.07 -0.06 12 8 0.01 -0.02 -0.04 0.00 0.01 0.00 -0.04 0.02 -0.02 13 1 -0.02 0.02 -0.01 -0.04 0.03 -0.02 -0.13 0.05 -0.12 14 8 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.05 0.04 0.02 15 1 -0.01 -0.02 -0.03 -0.04 0.01 0.01 -0.06 0.04 0.06 16 6 -0.04 -0.03 -0.06 0.01 -0.01 0.01 0.03 -0.13 -0.03 17 8 0.00 0.03 -0.06 0.00 -0.01 0.04 0.00 0.00 0.10 18 8 -0.06 -0.06 0.04 0.00 0.01 -0.02 -0.08 -0.04 -0.03 19 6 0.07 0.06 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 20 1 0.04 0.03 0.01 0.01 0.01 -0.01 0.08 0.08 -0.03 21 1 0.05 0.05 0.01 -0.01 0.00 -0.01 0.03 0.05 -0.04 22 1 0.09 0.07 0.00 -0.04 -0.03 -0.01 -0.07 -0.05 -0.04 23 6 0.01 -0.05 0.02 0.00 0.16 -0.09 0.01 -0.10 0.07 24 6 -0.07 0.02 -0.01 -0.01 -0.07 -0.06 -0.02 0.03 0.01 25 6 -0.02 -0.06 -0.02 0.05 -0.06 0.02 -0.01 0.01 -0.01 26 6 0.04 -0.13 -0.09 -0.01 0.08 0.09 0.02 -0.06 -0.05 27 6 0.03 -0.05 0.06 0.04 0.13 -0.04 -0.03 -0.07 0.04 28 1 0.03 -0.12 0.06 -0.02 0.25 -0.14 0.02 -0.21 0.12 29 1 0.02 -0.02 0.02 0.06 -0.07 0.00 0.00 0.03 0.01 30 1 -0.02 -0.13 -0.10 -0.04 0.09 0.08 0.01 -0.05 -0.06 31 1 -0.01 -0.02 0.09 0.07 0.07 -0.05 0.00 -0.04 0.01 32 1 -0.08 0.05 -0.02 -0.03 -0.08 -0.08 -0.02 0.04 0.02 33 8 0.00 0.04 0.00 -0.07 -0.02 -0.03 0.05 0.02 0.02 34 8 -0.03 0.00 0.03 -0.04 -0.02 0.02 -0.01 0.01 -0.02 35 8 -0.03 -0.01 0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 36 1 0.13 0.73 0.18 0.15 0.67 0.14 0.04 0.21 0.05 37 8 0.03 0.06 -0.03 -0.04 -0.07 0.04 0.02 0.05 -0.03 38 1 -0.16 -0.01 0.09 0.13 -0.01 -0.05 -0.12 0.00 0.04 39 6 0.03 -0.02 -0.02 -0.04 0.07 -0.01 0.04 -0.04 -0.02 40 8 -0.02 0.00 0.00 0.06 0.01 0.04 -0.04 -0.01 -0.02 41 8 0.01 0.02 0.02 -0.02 -0.08 -0.03 0.01 0.05 0.03 42 6 -0.01 0.03 -0.01 0.03 -0.07 0.02 -0.02 0.04 -0.01 43 1 0.01 0.00 0.01 -0.05 0.02 -0.04 0.03 -0.02 0.03 44 1 0.00 0.04 0.00 0.02 -0.14 0.01 -0.01 0.08 -0.01 45 1 -0.01 0.05 -0.01 0.02 -0.13 0.00 -0.01 0.09 -0.01 46 6 0.04 0.05 0.00 0.03 0.05 0.00 0.00 -0.01 0.00 47 6 -0.03 0.01 -0.06 -0.03 0.01 -0.08 0.00 0.00 0.01 48 6 -0.02 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 49 6 0.08 -0.05 0.02 0.07 -0.04 0.03 -0.01 0.00 -0.01 50 6 0.07 -0.01 0.05 0.05 -0.02 0.07 -0.01 0.00 -0.02 51 1 0.05 0.07 0.02 0.05 0.03 0.01 -0.01 -0.01 0.00 52 1 -0.04 0.04 -0.03 -0.03 0.03 -0.03 0.00 0.00 0.00 53 1 0.10 -0.07 0.04 0.08 -0.05 0.04 -0.01 0.00 -0.01 54 1 0.08 -0.02 0.05 0.07 -0.03 0.07 0.00 0.03 -0.02 55 1 -0.05 -0.01 -0.06 -0.06 -0.01 -0.08 0.01 0.00 0.01 56 8 -0.04 -0.02 -0.03 -0.05 -0.01 -0.03 0.01 0.00 0.01 57 8 0.03 -0.01 0.00 0.04 -0.01 0.01 -0.01 0.00 0.00 58 1 -0.04 0.03 0.00 -0.04 0.03 0.01 0.01 0.00 0.00 59 8 -0.03 0.03 -0.02 -0.03 0.02 -0.02 0.00 0.00 0.00 60 1 -0.04 0.02 -0.05 -0.03 0.01 -0.04 0.01 0.00 0.01 61 8 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 62 1 -0.07 -0.12 -0.04 -0.07 -0.11 -0.03 -0.01 -0.02 0.01 63 6 0.02 0.04 0.03 0.04 0.06 0.04 0.00 0.00 0.00 64 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 65 8 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 66 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 69 1 -0.01 0.01 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 70 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 -- 724.2681 734.8416 744.5022 Red. masses -- 2.2687 4.8597 3.2404 Frc consts -- 0.7012 1.5461 1.0582 IR Inten -- 66.8858 50.7124 57.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.03 0.04 0.01 0.00 0.07 0.01 0.00 2 6 0.07 -0.04 -0.07 -0.04 0.04 0.03 -0.05 0.09 0.06 3 6 0.08 -0.02 0.02 -0.05 0.01 -0.01 -0.07 0.03 -0.02 4 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 5 6 0.02 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.05 0.00 6 1 0.12 -0.06 0.07 -0.06 0.02 -0.03 -0.07 0.02 -0.04 7 1 -0.03 0.01 -0.01 0.02 -0.02 0.01 0.03 -0.04 0.03 8 1 0.13 0.04 -0.04 -0.03 -0.02 0.00 -0.03 -0.04 -0.03 9 1 0.05 -0.04 -0.08 -0.04 0.04 0.03 -0.08 0.10 0.06 10 8 0.02 -0.02 -0.06 -0.01 0.01 0.03 -0.02 0.03 0.05 11 8 -0.02 -0.04 -0.04 0.02 0.01 0.02 0.05 0.00 0.02 12 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.02 -0.03 0.00 0.01 0.00 0.01 0.04 -0.02 0.01 14 8 -0.03 0.02 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.01 15 1 0.01 0.03 0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.01 16 6 0.01 0.08 0.05 0.00 -0.04 -0.02 -0.01 -0.07 -0.04 17 8 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 18 8 0.07 0.06 0.00 -0.04 -0.03 0.00 -0.06 -0.05 0.00 19 6 -0.06 -0.05 0.00 0.03 0.03 0.00 0.05 0.04 0.00 20 1 -0.05 -0.04 0.00 0.02 0.02 0.00 0.03 0.03 0.00 21 1 -0.04 -0.05 0.01 0.02 0.02 0.00 0.04 0.04 0.00 22 1 -0.04 -0.03 0.01 0.02 0.02 0.00 0.05 0.04 0.00 23 6 -0.01 -0.07 0.06 0.00 0.04 -0.05 0.01 0.02 -0.05 24 6 0.00 0.01 0.01 0.00 0.01 0.05 0.07 0.02 0.03 25 6 0.00 0.06 -0.02 0.02 0.01 0.00 0.01 0.05 0.00 26 6 -0.03 0.07 0.04 -0.01 -0.01 -0.01 -0.03 0.01 0.00 27 6 -0.04 -0.01 0.04 -0.01 0.01 -0.05 -0.03 -0.01 -0.09 28 1 -0.02 -0.18 0.10 0.00 0.11 -0.07 0.04 0.12 -0.06 29 1 -0.04 0.04 -0.02 0.02 -0.01 -0.03 -0.02 0.02 -0.02 30 1 -0.02 0.10 0.03 0.00 -0.06 0.02 0.03 -0.05 0.05 31 1 0.01 -0.02 -0.01 -0.05 0.01 -0.02 -0.08 0.00 -0.06 32 1 0.01 -0.03 0.02 -0.02 0.02 0.04 0.12 0.02 0.08 33 8 0.04 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 34 8 -0.01 0.00 -0.03 0.02 0.01 0.06 0.09 -0.01 -0.02 35 8 0.02 -0.03 -0.02 0.02 -0.02 -0.02 0.01 -0.03 -0.02 36 1 0.18 0.81 0.23 0.11 0.43 0.10 0.15 0.69 0.18 37 8 -0.02 -0.01 0.00 -0.01 -0.02 0.02 -0.02 -0.03 0.03 38 1 0.03 0.01 -0.06 0.00 -0.02 0.01 0.03 -0.01 -0.01 39 6 0.03 -0.03 -0.01 -0.02 0.03 0.01 -0.04 0.01 0.03 40 8 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.02 0.00 0.00 41 8 0.01 0.04 0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 42 6 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 43 1 0.03 -0.02 0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.01 44 1 0.00 0.06 -0.01 0.00 -0.05 0.00 0.00 -0.02 0.00 45 1 -0.01 0.07 0.00 0.01 -0.05 0.00 0.00 -0.03 0.00 46 6 -0.01 -0.02 0.00 0.04 -0.07 -0.05 -0.05 0.00 0.02 47 6 0.01 0.01 0.02 0.09 0.04 0.29 0.01 -0.02 -0.03 48 6 0.01 0.00 0.01 0.08 0.12 0.09 -0.03 -0.06 0.02 49 6 -0.02 -0.01 -0.01 0.05 0.01 -0.11 -0.16 0.02 -0.01 50 6 -0.05 0.00 -0.03 -0.05 -0.06 -0.13 -0.09 0.09 -0.04 51 1 -0.01 -0.05 -0.01 0.00 -0.07 -0.10 -0.06 0.00 0.01 52 1 0.02 0.00 0.01 0.02 0.10 -0.02 0.05 -0.09 0.10 53 1 -0.03 0.00 -0.02 0.01 -0.08 -0.20 -0.16 0.07 0.02 54 1 -0.05 0.08 -0.02 -0.22 -0.04 -0.08 -0.14 0.25 -0.01 55 1 0.01 0.01 0.02 0.11 0.20 0.30 0.02 -0.01 -0.04 56 8 0.01 0.01 0.01 0.13 -0.08 -0.02 -0.02 0.04 0.03 57 8 -0.01 0.00 0.00 -0.17 -0.02 0.00 0.04 0.01 0.00 58 1 0.02 -0.01 -0.01 0.23 -0.12 -0.16 -0.04 0.03 0.04 59 8 0.01 -0.01 0.00 -0.03 0.01 -0.02 0.06 -0.04 0.04 60 1 0.02 -0.01 0.02 0.03 -0.05 0.06 0.04 0.00 0.04 61 8 0.02 -0.03 0.00 -0.03 -0.06 -0.05 0.03 -0.03 0.01 62 1 -0.03 -0.06 0.03 -0.08 -0.12 -0.05 0.07 0.08 0.13 63 6 0.01 0.01 0.01 -0.02 0.09 0.08 -0.04 -0.11 -0.08 64 8 0.00 0.00 0.00 -0.05 0.04 -0.05 0.03 0.00 0.03 65 8 0.00 0.00 0.00 -0.08 -0.02 0.08 0.06 0.02 -0.04 66 6 0.00 0.00 0.00 0.06 0.01 -0.09 -0.03 0.00 0.05 67 1 0.00 0.00 0.00 0.05 -0.01 -0.04 -0.02 0.00 0.02 68 1 0.00 0.00 0.00 0.05 -0.01 -0.05 -0.02 0.00 0.03 69 1 0.00 0.00 0.00 0.10 0.00 -0.12 -0.04 -0.01 0.04 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 767.6837 785.9041 796.3144 Red. masses -- 6.0258 8.5283 5.1573 Frc consts -- 2.0923 3.1035 1.9268 IR Inten -- 4.4111 16.3283 31.1535 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.02 -0.30 -0.06 0.08 -0.12 -0.01 -0.03 2 6 -0.04 0.11 0.06 0.01 0.03 0.10 -0.06 -0.19 0.00 3 6 -0.06 0.05 -0.02 0.07 0.01 0.00 -0.15 -0.08 0.00 4 6 -0.01 -0.05 0.00 0.02 -0.01 -0.12 0.04 0.12 -0.05 5 6 -0.01 -0.08 -0.01 -0.07 -0.01 -0.07 0.01 0.17 0.03 6 1 -0.04 0.02 -0.02 0.06 0.03 0.04 -0.29 0.09 -0.10 7 1 0.03 -0.04 0.05 0.00 0.02 -0.12 0.01 0.03 -0.16 8 1 0.03 -0.05 -0.08 0.36 0.15 -0.29 -0.35 0.03 0.26 9 1 -0.13 0.11 0.07 -0.02 0.01 0.20 0.16 -0.18 -0.01 10 8 -0.04 0.04 0.07 0.05 0.11 0.01 0.05 -0.08 -0.01 11 8 0.07 -0.04 -0.03 -0.02 -0.02 -0.03 0.05 0.08 0.07 12 8 0.00 0.00 -0.01 -0.01 0.02 0.02 0.02 0.00 -0.02 13 1 0.00 0.00 -0.01 -0.04 0.03 -0.02 -0.05 0.12 0.11 14 8 0.03 -0.02 0.01 0.00 0.01 0.03 0.01 -0.01 0.01 15 1 0.04 -0.02 -0.01 0.05 0.01 0.00 -0.19 -0.04 -0.01 16 6 -0.01 -0.07 -0.04 0.49 -0.44 -0.11 0.10 -0.03 0.00 17 8 -0.01 0.01 -0.03 -0.08 0.09 -0.01 0.00 0.01 0.03 18 8 -0.06 -0.05 0.00 -0.08 0.13 0.06 0.04 0.07 0.02 19 6 0.05 0.05 0.00 -0.03 -0.01 -0.01 -0.05 -0.04 0.00 20 1 0.03 0.03 0.01 -0.08 -0.06 0.03 -0.04 -0.03 0.00 21 1 0.04 0.04 0.00 -0.02 -0.02 0.03 -0.04 -0.03 0.00 22 1 0.05 0.04 0.00 0.05 0.03 0.03 -0.04 -0.04 0.00 23 6 0.13 -0.08 0.05 -0.03 0.03 0.02 0.12 -0.05 -0.09 24 6 -0.07 0.00 -0.02 0.02 -0.02 -0.01 -0.06 0.05 0.01 25 6 -0.04 0.21 -0.02 0.02 -0.02 0.02 -0.05 0.06 -0.04 26 6 -0.04 0.17 0.12 0.01 0.00 0.01 -0.01 -0.01 -0.02 27 6 0.05 -0.02 -0.07 -0.04 0.00 -0.01 0.14 0.02 0.02 28 1 0.15 0.09 0.01 -0.02 -0.02 0.04 0.12 0.17 -0.17 29 1 -0.10 0.22 0.01 0.03 -0.02 0.01 -0.05 0.09 -0.01 30 1 0.10 0.17 0.14 0.03 0.00 0.01 -0.05 -0.02 -0.01 31 1 0.11 0.02 -0.13 -0.02 -0.02 -0.03 0.08 0.09 0.06 32 1 -0.05 -0.11 -0.01 0.01 -0.03 -0.02 -0.04 0.06 0.03 33 8 0.06 -0.15 0.04 0.02 0.02 0.01 -0.06 -0.08 -0.02 34 8 -0.10 0.01 -0.08 -0.01 0.01 -0.01 0.02 -0.03 0.04 35 8 0.05 -0.02 -0.05 -0.01 0.01 0.01 0.02 -0.01 -0.03 36 1 -0.01 -0.11 0.09 0.00 -0.02 -0.04 0.00 0.02 0.09 37 8 -0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 0.17 0.03 -0.17 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 -0.06 -0.10 0.16 0.03 0.02 -0.05 -0.10 -0.08 0.19 40 8 -0.07 -0.05 -0.11 0.00 0.01 0.02 -0.02 -0.03 -0.08 41 8 0.06 0.10 0.00 -0.02 -0.02 0.00 0.07 0.05 -0.01 42 6 -0.02 0.04 -0.02 0.01 -0.01 0.00 -0.02 0.03 -0.01 43 1 0.10 -0.12 0.11 -0.01 0.01 -0.02 0.05 -0.07 0.07 44 1 -0.02 0.19 -0.01 0.01 -0.04 0.00 -0.02 0.14 -0.01 45 1 0.00 0.12 0.03 0.00 -0.02 -0.01 0.00 0.07 0.02 46 6 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.05 0.05 -0.01 47 6 -0.03 0.00 -0.06 -0.01 0.00 -0.01 0.02 0.00 0.03 48 6 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 0.01 0.02 49 6 0.12 -0.04 0.04 0.01 0.00 0.01 -0.03 0.01 -0.02 50 6 0.02 -0.12 0.03 0.00 -0.02 0.00 0.02 0.07 0.00 51 1 0.01 -0.13 0.00 0.00 -0.04 0.00 0.03 0.15 0.01 52 1 -0.04 0.04 -0.09 0.00 0.00 -0.01 0.01 0.00 0.03 53 1 0.10 -0.02 0.03 0.01 0.00 0.01 -0.01 -0.02 -0.02 54 1 0.18 -0.21 -0.02 0.02 -0.03 0.00 -0.04 0.10 0.02 55 1 -0.04 -0.07 -0.06 -0.01 -0.01 -0.01 0.01 0.05 0.04 56 8 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 57 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 -0.04 0.01 0.02 -0.01 0.00 0.01 0.03 -0.01 -0.02 59 8 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 61 8 -0.01 0.05 0.02 0.00 0.01 0.00 0.00 -0.03 -0.01 62 1 -0.09 -0.10 -0.10 -0.01 -0.01 -0.01 0.03 0.02 0.01 63 6 0.09 0.13 0.08 0.02 0.03 0.01 -0.07 -0.09 -0.05 64 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 65 8 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 66 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 70 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 -- 815.3718 825.4126 847.6606 Red. masses -- 4.9961 5.5784 1.8798 Frc consts -- 1.9570 2.2392 0.7958 IR Inten -- 63.4122 10.3302 9.8981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 -0.01 0.00 0.00 0.03 0.03 -0.05 2 6 -0.01 -0.06 -0.01 0.00 -0.01 0.00 -0.02 -0.05 0.00 3 6 -0.08 -0.05 0.00 -0.04 -0.02 0.00 0.03 0.02 0.00 4 6 0.02 0.06 -0.01 0.01 0.02 -0.01 0.01 0.00 0.01 5 6 0.03 0.09 0.02 0.01 0.03 0.01 -0.14 -0.05 -0.01 6 1 -0.13 0.00 -0.05 -0.05 0.00 -0.02 -0.01 0.08 0.00 7 1 0.00 -0.01 -0.09 0.00 -0.01 -0.04 0.04 0.08 0.11 8 1 -0.31 -0.03 0.21 -0.13 -0.02 0.08 0.80 0.23 -0.35 9 1 0.12 -0.05 -0.04 0.03 -0.01 -0.01 -0.03 -0.05 0.01 10 8 0.02 -0.06 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.01 11 8 0.03 0.06 0.06 0.02 0.01 0.01 -0.02 0.01 0.01 12 8 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.04 0.03 0.08 0.00 0.02 0.03 -0.03 -0.01 -0.04 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 15 1 -0.10 -0.02 0.00 -0.04 -0.01 0.00 0.02 0.00 -0.02 16 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.04 18 8 0.03 0.03 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 19 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 21 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 23 6 -0.03 0.02 -0.03 0.02 -0.04 -0.02 0.03 -0.01 -0.05 24 6 0.00 0.06 0.17 0.30 -0.01 -0.21 0.00 0.01 0.03 25 6 0.02 0.04 0.03 0.02 -0.12 0.01 -0.01 -0.05 -0.01 26 6 0.01 -0.09 -0.07 -0.05 0.00 -0.02 -0.01 0.00 -0.01 27 6 -0.06 -0.01 -0.06 -0.02 -0.01 -0.02 0.05 0.02 0.04 28 1 -0.01 0.04 -0.03 0.03 0.01 -0.04 0.01 0.02 -0.09 29 1 0.07 0.02 -0.03 -0.08 -0.16 0.03 -0.01 -0.08 -0.05 30 1 0.05 -0.17 -0.02 -0.05 0.01 -0.04 -0.09 0.03 -0.04 31 1 -0.16 0.04 0.02 -0.04 0.02 0.00 0.05 0.02 0.04 32 1 0.07 0.13 0.23 0.34 -0.03 -0.19 -0.01 0.08 0.03 33 8 0.05 -0.01 0.01 -0.09 0.11 -0.02 -0.05 0.03 -0.03 34 8 0.05 0.06 -0.03 0.10 0.06 -0.04 0.03 0.01 0.03 35 8 0.03 -0.03 -0.06 -0.08 0.05 0.13 0.01 0.00 -0.01 36 1 0.04 0.02 -0.05 -0.03 0.11 0.00 0.01 0.01 0.00 37 8 0.00 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 38 1 -0.09 -0.04 0.10 0.03 0.02 -0.02 0.01 0.00 0.00 39 6 -0.01 0.05 -0.04 0.00 -0.07 0.10 -0.03 -0.03 0.06 40 8 0.04 0.03 0.04 -0.05 -0.03 -0.06 -0.01 -0.01 -0.02 41 8 -0.04 -0.04 -0.02 0.07 0.05 0.03 0.03 0.01 0.00 42 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 43 1 -0.05 0.07 -0.05 0.08 -0.09 0.08 0.02 -0.02 0.02 44 1 0.01 -0.09 0.00 -0.01 0.13 -0.01 -0.01 0.05 0.00 45 1 0.00 -0.06 -0.01 0.00 0.09 0.02 0.00 0.03 0.01 46 6 -0.14 -0.12 0.01 -0.12 -0.15 0.03 -0.02 -0.01 -0.01 47 6 -0.03 -0.02 -0.05 -0.01 0.02 -0.02 0.00 -0.01 0.01 48 6 -0.07 -0.08 -0.01 0.05 0.05 -0.04 -0.03 -0.04 0.02 49 6 0.04 -0.02 0.01 -0.09 0.01 0.03 0.01 0.00 -0.02 50 6 -0.08 -0.15 -0.14 -0.06 -0.05 0.17 -0.02 -0.02 -0.06 51 1 -0.08 -0.29 0.03 -0.14 -0.40 -0.13 -0.01 -0.02 0.01 52 1 -0.05 -0.13 -0.03 0.07 0.08 0.02 -0.03 -0.07 -0.01 53 1 0.09 0.03 0.10 -0.22 0.11 -0.08 0.05 -0.01 0.02 54 1 -0.05 -0.26 -0.16 0.01 0.03 0.15 -0.08 -0.04 -0.04 55 1 0.05 -0.11 -0.07 -0.06 0.00 -0.02 0.03 0.00 0.01 56 8 -0.01 0.11 0.10 0.02 -0.01 -0.04 -0.01 0.02 0.03 57 8 0.08 0.02 -0.02 -0.04 -0.02 0.01 0.03 0.01 -0.01 58 1 -0.07 0.05 0.07 0.01 -0.04 0.00 0.00 0.02 0.01 59 8 0.03 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 60 1 -0.04 0.07 -0.05 0.05 -0.09 0.05 -0.03 0.05 -0.02 61 8 0.00 0.08 0.04 0.01 -0.01 -0.01 0.00 0.01 0.01 62 1 -0.06 -0.01 -0.01 0.04 0.05 0.03 -0.01 0.01 0.01 63 6 0.15 0.17 0.10 0.10 0.12 0.07 0.02 0.02 0.01 64 8 -0.03 -0.02 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 65 8 -0.03 -0.05 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 0.00 66 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 69 1 0.01 0.00 -0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 70 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 -- 859.4534 865.6752 886.1332 Red. masses -- 3.4308 3.9329 3.6012 Frc consts -- 1.4931 1.7365 1.6661 IR Inten -- 16.0020 8.8017 34.5359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.00 0.00 0.04 -0.01 -0.02 0.04 2 6 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.03 0.01 3 6 -0.06 -0.01 0.00 0.02 0.01 -0.01 0.10 0.02 0.00 4 6 0.01 0.04 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.02 5 6 -0.13 0.03 0.01 0.05 -0.02 -0.01 0.06 -0.07 -0.02 6 1 -0.11 0.05 -0.04 0.04 0.00 0.01 0.10 0.04 0.03 7 1 0.05 0.04 0.03 -0.03 -0.01 -0.01 -0.04 0.04 0.05 8 1 0.56 0.21 -0.20 -0.25 -0.09 0.06 -0.13 -0.11 0.02 9 1 0.08 -0.03 -0.04 -0.07 0.00 0.03 -0.08 -0.05 0.09 10 8 0.03 -0.04 0.00 -0.02 0.02 0.01 -0.01 0.07 -0.04 11 8 0.02 0.04 0.03 -0.01 -0.02 -0.06 -0.06 -0.01 0.01 12 8 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.03 13 1 0.01 0.02 0.04 -0.07 0.03 -0.04 -0.02 -0.03 -0.07 14 8 0.04 -0.01 0.02 -0.02 0.01 -0.01 -0.04 0.02 -0.02 15 1 -0.06 -0.03 -0.03 0.03 0.01 0.01 0.07 0.03 0.02 16 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.02 18 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 20 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 21 1 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 22 1 -0.06 -0.04 -0.02 0.03 0.02 0.01 0.03 0.02 0.01 23 6 0.01 -0.01 0.03 0.07 -0.09 -0.07 0.05 -0.01 -0.07 24 6 0.01 0.02 -0.02 0.04 -0.02 0.00 -0.04 0.07 0.15 25 6 -0.04 0.14 -0.02 -0.15 -0.01 -0.12 0.00 -0.05 0.02 26 6 0.02 -0.05 -0.02 -0.03 0.08 0.06 -0.01 -0.03 -0.04 27 6 0.00 -0.05 -0.01 0.17 -0.13 0.18 0.04 0.06 0.04 28 1 0.07 0.00 0.08 0.11 -0.07 -0.05 0.00 0.01 -0.11 29 1 -0.05 0.20 0.05 -0.31 -0.15 -0.20 0.05 -0.10 -0.07 30 1 0.12 -0.10 0.02 -0.16 0.21 -0.04 -0.12 0.00 -0.06 31 1 -0.04 -0.02 0.02 0.21 -0.30 0.18 0.06 0.09 0.02 32 1 0.11 -0.06 0.05 0.07 -0.02 0.01 0.02 0.24 0.23 33 8 0.07 -0.10 0.06 -0.02 0.04 0.00 -0.04 0.00 -0.04 34 8 0.01 0.01 -0.08 0.02 0.03 0.03 0.06 0.00 -0.05 35 8 0.00 -0.01 0.00 0.01 0.01 0.01 0.04 -0.01 -0.06 36 1 -0.03 -0.02 0.09 -0.06 -0.02 0.24 0.05 0.05 -0.05 37 8 0.00 0.01 0.00 0.01 0.03 -0.03 0.00 0.00 0.01 38 1 -0.08 -0.02 0.05 0.06 0.05 -0.09 -0.01 -0.01 0.03 39 6 -0.03 0.05 -0.08 -0.11 0.00 -0.01 -0.04 -0.01 0.05 40 8 0.08 0.04 0.08 0.14 0.05 0.11 0.00 0.00 -0.01 41 8 -0.09 -0.04 -0.06 -0.08 -0.05 -0.09 0.02 0.00 -0.01 42 6 0.01 0.01 0.01 -0.02 0.09 -0.01 0.00 0.00 0.00 43 1 -0.11 0.16 -0.10 -0.18 0.27 -0.14 0.00 -0.01 0.01 44 1 0.00 -0.13 0.00 -0.03 -0.11 -0.02 0.00 0.02 0.00 45 1 -0.01 -0.10 -0.03 -0.03 -0.09 -0.04 0.00 0.00 0.00 46 6 0.00 -0.03 0.03 -0.04 -0.03 0.00 0.06 0.02 -0.01 47 6 0.00 0.01 -0.05 0.00 0.00 0.01 0.02 -0.02 -0.10 48 6 0.08 0.09 -0.04 -0.02 -0.03 0.01 0.11 0.13 -0.08 49 6 -0.06 -0.01 0.07 0.01 0.01 -0.02 -0.14 -0.02 0.12 50 6 0.01 0.01 0.13 -0.01 0.00 -0.02 0.01 -0.11 0.00 51 1 -0.03 -0.08 -0.04 -0.03 -0.06 -0.01 0.09 0.06 0.05 52 1 0.10 0.18 0.06 -0.03 -0.06 -0.02 0.20 0.27 0.15 53 1 -0.16 0.05 -0.03 0.03 -0.01 0.00 -0.27 0.10 0.03 54 1 0.18 0.07 0.08 -0.06 0.01 0.00 0.15 -0.28 -0.06 55 1 -0.08 -0.04 -0.04 0.02 0.02 0.01 -0.04 -0.25 -0.10 56 8 0.02 -0.04 -0.04 0.00 0.01 0.01 0.00 0.01 0.04 57 8 -0.07 -0.04 0.02 0.02 0.01 -0.01 -0.08 -0.05 0.03 58 1 -0.01 -0.06 0.01 0.01 0.01 0.00 -0.09 -0.07 0.06 59 8 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 60 1 0.08 -0.14 0.06 -0.03 0.04 -0.02 0.16 -0.23 0.11 61 8 0.00 -0.02 -0.02 0.00 0.00 0.01 0.01 0.03 -0.02 62 1 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.05 0.02 63 6 0.00 0.00 0.00 0.02 0.03 0.01 -0.01 -0.01 0.01 64 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 65 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.02 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 68 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 69 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 70 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 -- 892.3555 904.1441 920.2767 Red. masses -- 4.1255 4.3812 3.9579 Frc consts -- 1.9355 2.1102 1.9749 IR Inten -- 8.3762 11.4829 33.5175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.00 -0.02 0.02 -0.01 0.08 -0.02 2 6 0.05 0.06 -0.02 -0.03 -0.04 0.02 0.03 0.12 -0.12 3 6 -0.13 -0.03 0.00 0.05 0.00 0.00 0.01 0.06 0.02 4 6 -0.01 0.04 -0.03 0.01 0.00 0.01 -0.06 -0.09 0.02 5 6 -0.07 0.10 0.02 0.03 -0.06 -0.01 -0.04 0.15 -0.01 6 1 -0.11 -0.07 -0.03 0.02 0.06 0.00 0.15 -0.15 0.03 7 1 0.05 -0.07 -0.08 -0.02 0.06 0.04 -0.01 -0.20 -0.05 8 1 0.09 0.14 -0.01 0.00 -0.07 0.01 -0.19 0.19 -0.15 9 1 0.07 0.08 -0.13 0.00 -0.06 0.10 -0.18 0.17 -0.38 10 8 0.01 -0.11 0.06 0.00 0.06 -0.05 0.02 -0.15 0.15 11 8 0.09 -0.01 -0.05 -0.03 0.02 0.03 -0.03 -0.06 -0.04 12 8 0.01 -0.01 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.03 13 1 0.02 0.05 0.08 -0.01 -0.02 -0.02 0.00 -0.04 -0.09 14 8 0.06 -0.02 0.02 -0.03 0.01 -0.01 0.05 -0.01 0.01 15 1 -0.08 -0.04 -0.02 0.01 0.02 0.00 0.17 0.00 0.03 16 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.04 -0.05 -0.02 17 8 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 19 6 -0.01 -0.01 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 0.01 0.01 -0.01 21 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 22 1 -0.04 -0.03 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 23 6 -0.06 -0.02 0.00 0.04 0.01 0.03 -0.05 0.02 0.09 24 6 0.04 -0.08 0.01 0.07 0.02 -0.20 -0.02 0.08 0.02 25 6 0.00 -0.08 -0.01 -0.01 0.11 -0.02 -0.04 0.00 -0.01 26 6 -0.01 0.11 0.08 0.01 -0.08 -0.04 -0.01 -0.03 -0.03 27 6 -0.06 -0.11 -0.03 0.03 0.04 0.01 0.14 0.10 0.07 28 1 -0.01 -0.03 0.04 0.05 0.02 0.03 -0.20 -0.11 0.02 29 1 -0.10 -0.21 -0.12 0.01 0.28 0.17 -0.02 0.02 -0.01 30 1 0.00 0.14 0.05 0.08 -0.13 0.00 -0.12 0.00 -0.05 31 1 -0.10 -0.28 0.05 0.05 0.16 -0.04 0.31 0.25 -0.10 32 1 -0.05 -0.10 -0.06 0.10 -0.15 -0.21 0.04 0.20 0.09 33 8 0.03 0.14 0.01 -0.01 -0.12 0.03 -0.08 -0.10 -0.07 34 8 -0.05 -0.01 0.01 0.02 0.01 0.05 0.07 0.01 0.01 35 8 0.00 0.01 0.02 -0.05 0.01 0.07 0.02 -0.01 -0.03 36 1 0.01 0.08 0.02 -0.03 0.10 0.09 0.01 0.01 0.04 37 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 38 1 0.10 0.05 -0.11 -0.09 -0.03 0.08 0.00 -0.01 0.02 39 6 0.03 -0.02 -0.01 -0.01 0.02 -0.02 0.04 0.03 -0.04 40 8 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 -0.01 41 8 0.01 0.00 0.01 -0.03 0.00 -0.02 0.00 0.00 0.02 42 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 43 1 0.00 0.01 0.00 -0.02 0.02 -0.02 0.03 -0.05 0.02 44 1 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.01 45 1 -0.01 0.02 0.00 0.00 -0.03 0.00 0.01 -0.01 0.01 46 6 0.16 0.09 -0.07 0.21 -0.01 -0.11 0.02 -0.06 0.00 47 6 0.01 -0.03 -0.03 -0.03 0.01 0.07 -0.02 0.02 0.00 48 6 0.03 0.04 -0.05 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 49 6 -0.09 -0.01 0.05 -0.11 0.02 -0.05 -0.05 0.00 -0.01 50 6 0.00 -0.14 -0.10 -0.02 -0.16 -0.03 0.01 -0.01 0.04 51 1 0.23 0.21 0.10 0.30 0.02 0.06 0.03 -0.11 -0.01 52 1 0.07 0.08 0.03 -0.07 -0.20 -0.13 0.00 -0.04 -0.01 53 1 -0.16 0.09 0.01 -0.21 0.16 -0.10 -0.08 0.04 -0.03 54 1 0.00 -0.41 -0.12 -0.10 -0.31 -0.02 0.01 0.04 0.04 55 1 0.03 -0.19 -0.04 0.05 0.00 0.06 -0.02 0.04 0.00 56 8 -0.02 0.03 0.07 -0.06 0.05 0.06 -0.01 0.01 -0.01 57 8 -0.01 -0.01 0.00 0.08 0.03 -0.03 0.01 0.00 0.00 58 1 -0.04 -0.01 0.02 0.07 0.06 -0.06 0.02 0.01 -0.02 59 8 0.01 0.00 0.01 0.03 -0.03 0.02 0.01 -0.01 0.01 60 1 0.07 -0.09 0.05 -0.04 0.08 -0.01 0.00 0.01 0.00 61 8 0.01 0.05 0.01 0.01 0.06 0.03 0.00 0.01 0.00 62 1 -0.01 0.05 0.03 0.04 0.13 0.10 0.03 0.06 0.04 63 6 -0.05 -0.04 0.00 -0.05 -0.04 0.04 0.01 0.00 0.02 64 8 0.00 0.00 0.01 -0.03 0.02 0.01 -0.02 0.01 0.00 65 8 -0.03 0.03 0.04 -0.07 0.04 0.06 -0.02 0.01 0.01 66 6 0.02 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 -0.02 67 1 0.02 0.00 -0.03 0.04 0.00 -0.04 0.01 0.00 0.00 68 1 0.01 0.00 -0.03 0.03 0.00 -0.04 0.01 -0.01 0.00 69 1 0.01 0.01 0.00 0.05 0.01 -0.06 0.03 0.00 -0.03 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 930.4719 934.6817 937.3876 Red. masses -- 3.6611 4.1580 3.1036 Frc consts -- 1.8675 2.1402 1.6068 IR Inten -- 13.6891 18.5836 11.9115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 0.04 -0.04 0.02 -0.01 0.03 2 6 -0.01 0.01 -0.02 -0.05 0.04 -0.04 0.04 0.00 0.01 3 6 0.02 0.02 0.00 0.13 0.07 0.03 -0.09 -0.03 -0.01 4 6 -0.01 -0.02 0.01 -0.05 -0.11 0.07 0.02 0.06 -0.04 5 6 0.00 0.02 -0.01 0.00 0.11 -0.04 -0.01 -0.04 0.02 6 1 0.04 -0.01 0.01 0.21 -0.08 0.01 -0.11 0.02 -0.01 7 1 -0.01 -0.02 0.01 -0.05 -0.15 0.04 0.03 0.05 -0.03 8 1 -0.04 0.02 -0.03 -0.19 0.13 -0.14 0.08 -0.05 0.06 9 1 -0.04 0.01 -0.06 -0.22 0.08 -0.27 0.11 -0.02 0.10 10 8 0.01 -0.01 0.02 0.05 -0.10 0.03 -0.03 0.03 0.01 11 8 -0.03 0.00 0.01 -0.09 0.00 0.09 0.08 -0.03 -0.05 12 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 13 1 -0.01 -0.01 -0.03 0.03 -0.12 -0.18 0.05 0.02 0.11 14 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 15 1 0.05 0.01 0.01 0.25 0.03 0.05 -0.13 -0.02 -0.03 16 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 0.00 -0.02 18 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 22 1 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.03 0.02 0.01 23 6 0.00 0.03 0.03 0.16 -0.08 -0.10 -0.01 -0.12 0.14 24 6 0.07 -0.02 -0.13 0.00 -0.02 -0.03 -0.01 0.06 -0.04 25 6 -0.03 0.09 -0.05 0.11 -0.01 0.08 0.10 -0.07 0.08 26 6 0.02 -0.05 -0.02 -0.04 -0.02 -0.02 -0.07 0.02 -0.04 27 6 0.05 0.01 0.03 -0.13 0.02 -0.09 0.02 0.14 -0.03 28 1 -0.04 0.04 -0.01 0.29 -0.03 -0.01 -0.08 -0.38 0.18 29 1 -0.05 0.17 0.07 0.20 0.09 0.15 0.18 0.01 0.13 30 1 0.06 -0.08 0.01 0.03 -0.04 -0.01 -0.15 0.03 -0.04 31 1 0.08 0.07 -0.01 -0.23 0.10 -0.03 0.20 0.46 -0.26 32 1 0.04 -0.16 -0.18 -0.05 -0.10 -0.09 -0.06 0.13 -0.06 33 8 -0.03 -0.06 -0.01 0.04 0.05 0.06 -0.05 -0.01 -0.04 34 8 0.01 0.01 0.09 -0.05 -0.02 -0.02 0.00 -0.02 0.01 35 8 -0.04 0.00 0.06 -0.02 0.00 0.02 0.00 0.01 0.00 36 1 -0.05 0.02 0.13 0.04 0.02 -0.18 0.06 0.04 -0.20 37 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.02 38 1 -0.06 -0.03 0.06 -0.01 0.00 0.00 0.09 0.02 -0.08 39 6 0.02 0.02 -0.02 -0.12 -0.07 0.09 -0.04 -0.07 -0.02 40 8 -0.02 0.01 -0.01 0.09 -0.02 0.05 0.09 -0.04 0.08 41 8 0.00 0.00 0.01 -0.04 0.00 -0.07 -0.05 0.00 -0.04 42 6 0.01 -0.03 0.01 -0.03 0.10 -0.03 -0.05 0.13 -0.03 43 1 0.02 -0.04 0.01 -0.09 0.16 -0.06 -0.10 0.19 -0.08 44 1 0.01 -0.01 0.01 -0.03 0.00 -0.03 -0.04 0.00 -0.03 45 1 0.01 -0.01 0.01 -0.04 0.00 -0.02 -0.05 0.02 -0.03 46 6 -0.16 0.16 -0.05 0.01 0.04 -0.01 -0.02 0.04 -0.01 47 6 0.10 -0.10 -0.03 0.00 -0.01 0.01 0.02 -0.02 0.01 48 6 0.05 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 49 6 0.05 0.00 0.05 0.03 0.00 0.00 0.01 0.00 0.00 50 6 -0.06 -0.03 -0.14 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 51 1 -0.19 0.31 0.00 0.01 0.07 0.00 -0.03 0.07 -0.01 52 1 0.08 0.21 0.16 -0.02 -0.01 -0.03 0.00 0.01 0.00 53 1 0.13 -0.08 0.11 0.04 -0.01 0.00 0.02 0.00 0.00 54 1 -0.19 -0.37 -0.13 0.01 -0.03 -0.01 -0.03 -0.08 -0.01 55 1 0.11 -0.25 -0.03 0.01 0.00 0.01 0.02 -0.03 0.01 56 8 0.03 0.02 0.08 0.00 -0.01 0.00 0.00 0.00 0.01 57 8 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 -0.13 -0.05 0.11 0.01 0.00 -0.01 -0.01 0.00 0.01 59 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.05 -0.08 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 61 8 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 -0.06 -0.12 -0.09 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 63 6 0.02 0.04 -0.05 -0.01 -0.01 -0.01 0.00 0.01 -0.01 64 8 0.07 -0.05 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 65 8 0.06 -0.03 -0.04 0.01 0.00 0.00 0.01 0.00 0.00 66 6 -0.05 -0.01 0.08 -0.01 0.00 0.01 -0.01 0.00 0.02 67 1 -0.04 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 68 1 -0.04 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 69 1 -0.10 0.01 0.12 -0.01 0.00 0.02 -0.02 0.00 0.03 70 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 -- 980.5847 999.4242 1012.0677 Red. masses -- 3.1015 4.7560 4.3247 Frc consts -- 1.7571 2.7989 2.6099 IR Inten -- 19.7989 49.9231 72.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.03 -0.16 -0.02 -0.04 -0.07 2 6 0.00 0.00 0.00 -0.10 -0.07 0.17 0.03 0.07 0.08 3 6 0.00 0.00 0.00 0.01 0.12 -0.01 -0.02 -0.02 0.02 4 6 0.00 0.00 0.00 -0.08 -0.06 0.25 -0.06 0.05 0.02 5 6 0.00 0.00 0.00 0.07 -0.01 -0.15 0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 -0.12 0.24 -0.19 0.04 -0.14 0.00 7 1 0.00 0.00 0.00 -0.02 0.07 0.42 -0.02 0.00 0.01 8 1 0.00 0.00 0.00 -0.27 -0.09 -0.10 0.04 -0.09 0.19 9 1 0.00 0.00 0.00 -0.05 -0.07 0.20 0.00 0.06 0.14 10 8 0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 0.01 -0.01 11 8 0.00 0.00 0.00 0.11 0.06 -0.03 0.02 -0.05 -0.07 12 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.03 13 1 0.00 0.00 0.00 -0.05 -0.08 -0.21 0.01 0.02 0.02 14 8 0.00 0.00 0.00 0.04 -0.01 -0.02 0.06 -0.01 0.01 15 1 0.00 0.00 0.00 0.12 0.00 0.01 -0.08 -0.03 -0.02 16 6 0.00 0.00 0.00 0.01 0.03 -0.13 -0.01 0.02 -0.06 17 8 0.00 0.00 0.00 0.11 0.07 0.09 0.06 0.04 0.04 18 8 0.00 0.00 0.00 0.01 0.00 0.05 0.00 -0.01 0.03 19 6 0.00 0.00 0.00 -0.11 -0.10 0.00 -0.06 -0.05 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.01 0.00 -0.02 21 1 0.00 0.00 0.00 -0.07 -0.05 -0.06 -0.03 -0.03 -0.03 22 1 0.00 0.00 0.00 -0.21 -0.15 -0.04 -0.09 -0.06 -0.02 23 6 0.00 0.01 -0.01 -0.09 -0.01 0.08 0.11 -0.04 0.00 24 6 0.00 0.05 0.05 0.01 -0.01 0.01 -0.08 0.14 -0.12 25 6 -0.02 -0.04 0.02 -0.03 -0.02 -0.01 0.06 -0.11 0.07 26 6 0.00 0.01 0.00 0.03 0.04 0.01 -0.13 0.02 0.01 27 6 -0.01 -0.02 0.01 0.05 0.00 -0.05 -0.06 -0.06 0.08 28 1 0.02 0.04 0.00 -0.12 -0.03 0.07 0.24 -0.05 0.10 29 1 -0.02 -0.09 -0.05 -0.10 -0.10 -0.08 0.21 0.07 0.20 30 1 -0.03 0.03 -0.01 0.09 -0.03 0.06 -0.38 0.19 -0.12 31 1 -0.02 -0.07 0.03 0.12 0.03 -0.12 -0.06 -0.12 0.10 32 1 0.10 0.17 0.15 0.00 0.03 0.01 -0.07 0.22 -0.09 33 8 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.08 0.06 34 8 0.03 0.02 -0.10 0.00 0.00 0.00 0.04 0.00 0.03 35 8 0.02 0.00 -0.04 0.01 0.00 -0.01 0.02 0.02 -0.02 36 1 0.03 0.04 0.00 -0.01 -0.01 0.05 0.06 0.03 -0.19 37 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 0.04 -0.03 38 1 0.01 0.01 -0.01 0.06 0.01 -0.05 0.08 0.06 -0.13 39 6 0.00 0.02 0.00 0.04 -0.03 -0.05 -0.06 0.09 0.03 40 8 -0.02 0.02 -0.01 0.01 -0.03 0.02 -0.07 0.17 -0.05 41 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 42 6 0.01 -0.03 0.01 -0.02 0.04 -0.01 0.10 -0.17 0.07 43 1 0.01 -0.02 0.01 0.00 0.02 0.00 -0.02 -0.03 -0.02 44 1 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.04 -0.15 0.06 45 1 0.01 -0.02 0.01 -0.02 0.04 -0.01 0.07 -0.15 0.02 46 6 -0.06 0.14 -0.10 0.00 0.00 0.00 -0.01 -0.01 -0.01 47 6 0.03 -0.05 0.19 0.00 0.00 0.00 0.01 -0.01 -0.03 48 6 0.00 -0.08 -0.07 0.00 0.00 0.00 -0.01 0.02 0.02 49 6 -0.01 0.06 0.02 0.00 0.00 0.00 0.02 0.00 -0.01 50 6 -0.02 -0.08 0.17 0.00 0.00 0.00 -0.02 0.01 -0.02 51 1 -0.12 0.17 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.12 -0.23 -0.34 0.00 0.00 0.00 0.01 0.07 0.08 53 1 -0.25 0.20 -0.20 -0.01 0.00 0.00 0.07 -0.04 0.04 54 1 0.16 -0.41 0.08 0.00 0.00 0.00 -0.07 0.02 -0.01 55 1 0.06 0.02 0.19 0.00 0.00 0.00 0.02 -0.03 -0.03 56 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 57 8 0.05 0.04 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 58 1 0.18 0.04 -0.14 0.00 0.00 0.00 -0.05 -0.01 0.04 59 8 -0.04 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 60 1 -0.09 0.10 0.00 0.00 0.00 0.00 0.01 0.00 0.00 61 8 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.03 0.05 -0.05 0.00 0.00 0.00 0.01 -0.02 0.01 64 8 0.07 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 65 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 -0.01 0.07 0.00 0.00 0.00 0.01 0.00 -0.01 67 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 68 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 69 1 -0.11 0.01 0.12 0.00 0.00 0.00 0.02 0.00 -0.02 70 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 -- 1020.5590 1036.8474 1041.4339 Red. masses -- 3.8045 4.3759 3.7932 Frc consts -- 2.3346 2.7717 2.4239 IR Inten -- 75.9536 91.4575 180.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.10 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 -0.10 -0.15 0.01 0.06 -0.04 -0.08 -0.11 0.05 0.15 3 6 0.00 0.11 -0.06 -0.04 0.02 -0.01 0.07 -0.02 0.01 4 6 0.05 -0.11 0.04 0.00 0.02 0.06 0.00 -0.04 -0.11 5 6 0.00 0.04 -0.03 0.01 -0.04 -0.05 -0.02 0.07 0.09 6 1 -0.19 0.39 -0.12 -0.07 0.07 0.00 0.10 -0.08 -0.02 7 1 0.02 0.02 0.14 0.01 0.10 0.14 -0.02 -0.17 -0.23 8 1 -0.19 0.22 -0.48 -0.10 -0.02 -0.14 0.17 0.04 0.23 9 1 0.00 -0.13 -0.13 0.11 -0.05 -0.03 -0.19 0.07 0.06 10 8 0.02 -0.08 -0.04 -0.02 0.03 0.06 0.03 -0.06 -0.10 11 8 0.15 0.06 -0.06 0.00 0.00 0.00 0.02 0.01 -0.01 12 8 0.00 0.00 0.05 0.01 -0.01 0.01 -0.01 0.01 -0.01 13 1 -0.05 -0.07 -0.15 0.04 -0.02 0.03 -0.06 0.02 -0.07 14 8 -0.07 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 15 1 0.18 0.04 0.04 -0.06 -0.01 -0.01 0.13 0.02 0.03 16 6 0.01 -0.03 0.12 0.01 -0.02 -0.01 -0.02 0.03 0.01 17 8 -0.10 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.01 -0.04 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.10 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.06 0.05 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 22 1 0.15 0.11 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 23 6 -0.04 -0.04 0.02 0.06 -0.12 0.01 -0.02 0.05 0.03 24 6 -0.03 0.05 -0.05 0.11 -0.10 0.10 -0.03 0.05 -0.06 25 6 0.03 -0.05 0.03 0.05 0.12 -0.01 -0.03 -0.05 0.00 26 6 -0.04 0.03 0.00 -0.02 -0.03 -0.04 0.01 0.02 0.02 27 6 -0.03 -0.03 0.02 0.00 0.03 0.02 0.02 -0.02 -0.02 28 1 0.03 -0.04 0.08 -0.06 -0.34 0.00 0.03 0.16 0.03 29 1 0.06 0.00 0.07 0.00 0.06 -0.03 -0.04 -0.06 0.00 30 1 -0.12 0.06 -0.03 0.07 -0.07 -0.01 -0.01 0.01 0.03 31 1 -0.05 -0.09 0.05 0.05 0.24 -0.07 0.04 -0.09 -0.02 32 1 -0.02 0.06 -0.04 0.03 -0.21 0.02 -0.02 0.13 -0.04 33 8 0.03 -0.01 0.04 -0.05 0.07 -0.07 0.00 -0.04 0.01 34 8 0.01 0.00 0.00 -0.08 -0.02 -0.02 0.03 0.02 0.03 35 8 0.00 0.01 0.00 -0.02 -0.02 0.03 0.01 0.01 -0.02 36 1 0.02 0.00 -0.08 0.00 0.05 -0.02 0.01 0.04 0.03 37 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 38 1 0.06 0.03 -0.09 -0.06 -0.03 0.07 0.05 0.02 -0.05 39 6 0.00 0.03 -0.01 -0.05 0.03 0.03 0.03 -0.01 -0.03 40 8 -0.03 0.07 -0.02 -0.04 0.16 -0.04 0.01 -0.05 0.01 41 8 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01 42 6 0.04 -0.06 0.03 0.08 -0.12 0.06 -0.03 0.04 -0.02 43 1 -0.01 -0.01 -0.01 -0.04 0.02 -0.03 0.01 0.00 0.01 44 1 0.01 -0.05 0.02 0.02 -0.11 0.05 -0.01 0.04 -0.02 45 1 0.03 -0.05 0.01 0.06 -0.11 0.01 -0.02 0.04 0.00 46 6 0.00 0.00 -0.01 -0.01 0.07 0.18 -0.05 0.07 0.18 47 6 0.00 0.00 -0.01 -0.09 0.11 -0.02 -0.09 0.13 -0.04 48 6 0.00 0.01 0.01 -0.02 -0.03 -0.01 -0.04 0.00 0.02 49 6 0.01 0.00 0.00 -0.03 -0.02 -0.03 -0.04 0.00 -0.05 50 6 -0.02 0.00 0.00 0.03 -0.11 -0.04 0.02 -0.13 -0.04 51 1 0.00 0.00 0.00 -0.03 0.27 0.24 -0.09 0.35 0.27 52 1 0.00 0.03 0.02 -0.03 -0.11 -0.08 -0.04 -0.06 -0.03 53 1 0.03 -0.02 0.02 -0.12 0.10 -0.09 -0.12 0.09 -0.10 54 1 -0.03 0.01 0.00 0.04 -0.12 -0.04 0.00 -0.21 -0.04 55 1 0.01 -0.01 -0.01 -0.16 0.28 -0.01 -0.14 0.29 -0.03 56 8 0.00 0.00 0.01 0.09 -0.08 -0.06 0.11 -0.09 -0.04 57 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 58 1 -0.02 -0.01 0.02 0.09 0.02 -0.09 0.06 0.01 -0.06 59 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 -0.03 0.01 60 1 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.03 0.05 -0.03 61 8 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.02 0.01 62 1 -0.01 -0.01 -0.01 0.01 0.04 0.03 0.04 0.09 0.06 63 6 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.02 -0.01 -0.01 64 8 -0.01 0.00 0.00 0.02 0.01 -0.03 0.01 0.01 -0.03 65 8 0.00 0.00 0.00 0.03 -0.01 -0.01 0.03 -0.01 -0.02 66 6 0.00 0.00 -0.01 -0.03 0.01 0.03 -0.03 0.01 0.02 67 1 0.00 0.00 0.00 -0.02 -0.01 0.03 -0.02 -0.02 0.03 68 1 0.00 0.00 0.00 -0.03 0.00 0.05 -0.03 -0.01 0.06 69 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.04 70 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 -- 1044.2261 1059.3891 1060.8972 Red. masses -- 3.8778 4.1014 3.8836 Frc consts -- 2.4913 2.7120 2.5753 IR Inten -- 143.3131 201.2883 43.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 0.05 0.17 0.03 -0.02 -0.12 0.00 0.00 0.01 3 6 0.08 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 4 6 0.01 -0.05 -0.12 0.10 0.00 0.04 0.00 0.00 0.01 5 6 -0.02 0.07 0.11 0.00 -0.02 -0.02 0.00 0.00 -0.01 6 1 0.09 -0.07 -0.03 -0.03 0.07 0.05 -0.01 0.01 0.00 7 1 -0.02 -0.18 -0.26 0.06 0.05 0.06 0.00 0.01 0.02 8 1 0.18 0.04 0.26 -0.04 0.01 -0.11 -0.01 0.01 -0.02 9 1 -0.21 0.07 0.06 0.08 -0.03 -0.11 0.01 0.00 0.00 10 8 0.03 -0.06 -0.11 0.00 0.04 0.05 0.00 0.00 0.00 11 8 0.02 0.03 0.01 -0.08 0.05 0.15 0.01 0.00 0.00 12 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.01 -0.08 0.05 0.00 0.07 0.00 0.00 0.00 14 8 -0.02 0.00 0.01 -0.07 0.01 -0.01 0.00 0.00 0.00 15 1 0.17 0.03 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 16 6 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 17 8 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.04 -0.10 0.09 0.06 -0.01 0.16 0.02 0.01 0.01 24 6 0.07 -0.08 0.08 0.02 0.07 -0.06 -0.08 -0.03 -0.02 25 6 -0.01 0.05 0.00 -0.10 -0.12 0.05 0.02 0.00 0.00 26 6 0.03 0.00 0.00 0.02 0.04 0.11 -0.01 0.01 0.01 27 6 0.03 0.01 -0.05 0.02 -0.10 -0.19 -0.01 -0.01 0.00 28 1 -0.04 -0.27 0.08 0.21 0.10 0.22 0.04 0.03 0.02 29 1 -0.11 -0.08 -0.11 -0.26 -0.30 -0.09 0.06 0.07 0.06 30 1 0.22 -0.11 0.09 0.28 -0.09 0.20 -0.05 0.03 -0.01 31 1 0.17 0.23 -0.22 0.00 -0.04 -0.18 -0.03 -0.04 0.02 32 1 -0.01 -0.06 0.01 -0.06 0.34 -0.07 -0.20 -0.10 -0.13 33 8 -0.06 0.06 -0.10 -0.04 -0.02 -0.05 0.00 0.00 0.00 34 8 -0.05 -0.03 -0.02 -0.01 0.00 0.01 -0.03 -0.02 0.10 35 8 0.00 -0.01 0.00 0.05 0.02 -0.08 0.00 0.00 0.01 36 1 -0.02 -0.01 0.04 0.02 0.02 0.06 0.02 0.10 -0.02 37 8 -0.01 -0.01 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.10 0.05 -0.10 0.02 0.01 -0.04 39 6 -0.03 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 40 8 -0.03 0.13 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 41 8 -0.02 0.00 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 42 6 0.06 -0.09 0.05 0.02 -0.02 0.02 0.00 0.00 0.00 43 1 -0.05 0.05 -0.04 -0.03 0.05 -0.03 -0.01 0.01 -0.01 44 1 0.01 -0.09 0.04 0.00 -0.06 0.01 0.00 0.00 0.00 45 1 0.04 -0.09 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 46 6 0.04 -0.03 -0.08 0.01 0.01 0.03 -0.10 -0.12 -0.03 47 6 0.05 -0.06 0.02 0.12 0.00 -0.05 0.08 -0.01 0.06 48 6 0.02 -0.01 -0.01 -0.05 -0.02 0.04 -0.04 0.00 -0.09 49 6 0.02 -0.01 0.02 0.00 -0.01 -0.08 -0.19 -0.03 -0.02 50 6 0.00 0.07 0.02 0.01 -0.04 0.02 0.30 0.06 -0.07 51 1 0.06 -0.19 -0.13 -0.02 0.05 0.01 -0.11 -0.01 -0.02 52 1 0.02 0.02 0.01 -0.07 0.10 0.11 0.00 0.00 -0.03 53 1 0.05 -0.05 0.04 -0.01 0.01 -0.08 -0.16 -0.08 -0.02 54 1 -0.01 0.13 0.03 -0.07 -0.02 0.04 0.52 0.04 -0.14 55 1 0.07 -0.13 0.02 0.11 0.09 -0.05 0.06 -0.08 0.07 56 8 -0.06 0.05 0.01 -0.03 0.02 -0.02 -0.02 0.03 -0.02 57 8 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.02 0.00 0.01 58 1 -0.02 -0.01 0.02 -0.05 -0.01 0.03 0.15 0.01 -0.13 59 8 -0.02 0.02 0.00 0.03 -0.02 0.00 0.03 -0.02 0.02 60 1 0.01 -0.02 0.02 -0.06 0.13 -0.02 0.02 0.01 0.03 61 8 0.01 0.00 0.00 0.00 0.02 0.01 0.01 0.04 -0.01 62 1 -0.02 -0.05 -0.03 0.02 0.05 0.03 0.21 0.37 0.23 63 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.13 0.00 64 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.07 -0.02 -0.08 65 8 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.04 0.02 66 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.08 67 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.05 0.02 0.03 68 1 0.01 0.01 -0.03 0.00 0.00 0.00 -0.03 0.02 0.01 69 1 -0.04 0.00 0.03 0.01 0.00 0.00 -0.07 0.00 0.08 70 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 -- 1067.8360 1074.3621 1084.8990 Red. masses -- 4.8929 6.3545 5.1379 Frc consts -- 3.2872 4.3215 3.5630 IR Inten -- 38.1940 68.2361 132.1743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.05 -0.03 0.01 -0.10 0.00 0.00 0.01 3 6 0.00 0.01 0.00 -0.02 0.01 -0.07 0.00 0.00 0.00 4 6 -0.06 0.01 -0.01 0.32 -0.15 -0.08 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.03 0.14 0.00 0.00 0.00 6 1 0.01 -0.04 -0.03 -0.16 0.30 -0.01 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.01 0.22 -0.20 -0.18 0.00 0.00 0.01 8 1 0.01 -0.01 0.03 0.04 0.07 0.05 0.00 0.00 0.00 9 1 -0.02 0.01 0.05 -0.01 0.01 -0.07 0.00 0.00 0.00 10 8 0.00 -0.02 -0.02 -0.01 0.02 0.08 0.00 0.00 0.00 11 8 0.03 -0.02 -0.07 0.06 0.00 -0.03 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.02 0.06 0.00 0.00 0.00 13 1 -0.02 0.00 -0.03 -0.02 -0.02 -0.03 0.00 0.00 0.00 14 8 0.04 -0.01 0.00 -0.24 0.02 -0.02 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.24 0.10 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.03 0.00 -0.15 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.20 0.17 0.02 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.06 -0.07 0.05 0.00 0.00 0.00 19 6 0.01 0.01 0.00 -0.17 -0.14 -0.03 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.11 -0.06 -0.05 0.00 0.00 0.00 21 1 0.00 0.01 0.00 -0.06 -0.08 -0.04 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.09 -0.06 0.01 0.00 0.00 0.00 23 6 -0.02 0.02 -0.07 -0.04 0.01 -0.03 0.00 -0.02 0.00 24 6 0.02 -0.02 0.05 -0.01 -0.01 0.02 -0.03 -0.02 -0.01 25 6 0.03 0.05 -0.01 0.08 0.04 -0.01 0.01 0.00 -0.02 26 6 0.00 -0.02 -0.06 -0.08 0.00 -0.05 0.02 0.00 0.01 27 6 -0.01 0.04 0.09 0.02 -0.03 0.05 -0.01 0.01 -0.01 28 1 -0.09 -0.01 -0.11 -0.06 0.05 -0.06 0.00 -0.07 0.01 29 1 0.06 0.08 0.02 0.16 0.14 0.08 0.01 0.00 -0.02 30 1 -0.08 0.04 -0.10 -0.27 0.07 -0.11 0.03 -0.01 0.01 31 1 -0.02 0.00 0.11 -0.02 -0.07 0.10 0.01 0.02 -0.02 32 1 0.10 -0.08 0.10 0.01 -0.10 0.02 -0.07 -0.08 -0.05 33 8 0.02 0.01 0.02 0.02 0.00 0.02 0.00 0.01 0.00 34 8 -0.02 0.02 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.04 35 8 -0.01 -0.01 0.02 -0.02 -0.01 0.04 -0.01 0.00 0.01 36 1 0.00 -0.01 -0.05 0.02 0.01 -0.11 0.00 0.05 0.03 37 8 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 38 1 -0.06 -0.03 0.07 0.06 0.02 -0.08 -0.01 0.00 0.00 39 6 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 40 8 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 41 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 42 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.02 -0.02 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 44 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 45 1 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 46 6 0.05 0.04 0.07 0.00 0.00 0.01 -0.13 0.05 0.06 47 6 0.34 -0.01 -0.09 0.03 -0.01 0.00 0.11 -0.05 0.06 48 6 -0.13 -0.06 0.07 -0.01 -0.01 0.00 0.03 -0.07 -0.06 49 6 0.03 -0.03 -0.16 0.00 0.00 -0.01 -0.05 0.08 0.07 50 6 -0.01 -0.11 0.10 0.00 -0.01 0.01 0.09 0.01 -0.05 51 1 -0.02 0.05 -0.06 -0.01 0.01 -0.01 -0.31 0.41 -0.01 52 1 -0.22 0.25 0.17 -0.02 0.01 0.00 -0.01 -0.17 -0.19 53 1 -0.05 0.07 -0.21 -0.01 0.01 -0.01 -0.12 0.12 0.00 54 1 -0.06 0.00 0.13 0.03 0.01 0.00 0.27 -0.25 -0.13 55 1 0.31 0.24 -0.09 0.02 0.01 0.00 0.02 0.05 0.07 56 8 -0.12 0.06 -0.08 -0.01 0.01 -0.01 -0.05 0.05 -0.07 57 8 -0.14 -0.04 0.09 -0.01 0.00 0.01 -0.01 0.01 0.00 58 1 -0.07 -0.03 0.02 0.00 0.00 -0.01 0.09 0.01 -0.08 59 8 0.06 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 60 1 -0.20 0.37 -0.04 -0.01 0.02 0.00 0.01 -0.03 0.05 61 8 0.00 0.05 0.03 0.00 0.00 0.00 -0.01 -0.06 -0.02 62 1 0.01 0.06 0.04 0.00 0.01 0.01 0.04 0.05 0.07 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.13 0.10 64 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.21 0.02 0.21 65 8 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.02 -0.13 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.16 0.00 -0.19 67 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.12 -0.04 -0.05 68 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.11 -0.06 -0.06 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 -0.19 70 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 -- 1094.0496 1104.5461 1109.0940 Red. masses -- 3.5779 4.2561 3.8332 Frc consts -- 2.5232 3.0594 2.7781 IR Inten -- 175.0019 132.6502 203.1938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.01 0.02 -0.03 0.00 0.01 0.01 2 6 0.01 -0.01 -0.03 0.02 0.12 0.12 0.02 0.01 0.02 3 6 -0.01 0.01 -0.05 -0.04 -0.04 0.25 -0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.23 0.01 0.11 0.01 -0.01 0.00 5 6 0.00 0.00 0.03 -0.02 -0.01 -0.08 0.00 0.00 0.00 6 1 -0.01 0.00 -0.06 -0.05 0.08 0.40 -0.03 0.03 -0.01 7 1 -0.03 0.00 -0.04 0.34 -0.06 0.18 0.02 0.00 0.02 8 1 0.01 0.00 0.03 -0.15 0.08 -0.35 -0.02 0.02 -0.04 9 1 0.05 -0.01 -0.01 -0.09 0.15 -0.03 0.04 0.01 0.01 10 8 -0.01 0.01 0.03 0.00 -0.06 -0.08 0.00 -0.01 -0.01 11 8 0.04 -0.03 -0.04 -0.02 -0.05 -0.03 0.02 -0.02 -0.03 12 8 0.00 0.01 0.04 0.02 -0.02 -0.22 0.00 0.00 0.00 13 1 0.01 -0.04 -0.03 0.13 0.15 0.25 0.00 0.00 -0.01 14 8 0.01 0.00 0.00 -0.14 0.03 -0.02 -0.01 0.00 0.00 15 1 0.04 0.00 0.00 -0.29 0.02 -0.02 -0.01 0.00 0.00 16 6 -0.01 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 17 8 0.05 0.04 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 18 8 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 6 -0.04 -0.03 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 20 1 -0.04 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 21 1 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.03 -0.10 -0.10 0.01 -0.01 -0.03 0.03 0.02 -0.01 24 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 0.01 0.02 -0.03 25 6 -0.13 -0.08 -0.03 -0.02 0.00 -0.02 -0.05 -0.03 0.02 26 6 0.21 0.00 0.06 0.05 -0.01 0.01 0.05 -0.01 0.00 27 6 -0.10 0.19 0.00 -0.01 0.06 0.03 -0.06 0.04 0.03 28 1 -0.05 -0.49 0.03 -0.04 -0.12 -0.03 0.03 -0.03 0.01 29 1 -0.20 -0.18 -0.11 0.00 0.00 -0.03 -0.09 -0.05 0.02 30 1 0.43 -0.01 0.08 0.05 0.02 -0.01 0.13 0.04 -0.02 31 1 -0.02 0.15 -0.06 0.02 0.08 0.00 -0.06 -0.01 0.05 32 1 0.00 0.03 -0.03 0.01 -0.02 0.02 -0.02 0.07 -0.05 33 8 0.06 0.02 0.10 0.00 0.00 0.01 0.00 -0.02 0.02 34 8 0.03 0.02 0.02 0.01 0.01 0.00 -0.01 0.00 0.02 35 8 0.02 0.02 -0.03 0.00 0.00 0.00 0.02 0.01 -0.03 36 1 -0.06 -0.04 0.21 -0.02 -0.01 0.05 -0.01 -0.02 0.04 37 8 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 38 1 -0.20 -0.10 0.27 -0.06 -0.03 0.09 -0.10 -0.04 0.13 39 6 -0.05 0.01 0.06 -0.02 0.00 0.02 -0.01 0.00 0.01 40 8 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 42 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 46 6 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.03 -0.03 0.13 47 6 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.13 0.02 48 6 -0.05 0.04 0.00 -0.02 0.01 0.00 0.22 -0.13 0.11 49 6 0.00 0.03 -0.01 0.00 0.01 0.00 -0.04 -0.02 -0.07 50 6 0.02 0.00 0.01 0.00 0.00 0.01 0.02 -0.05 -0.06 51 1 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.05 0.03 0.16 52 1 -0.07 0.10 0.02 -0.03 0.03 0.00 0.34 -0.38 0.12 53 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.12 0.02 -0.17 54 1 0.04 -0.06 0.00 0.00 -0.01 0.01 -0.06 0.15 -0.01 55 1 0.02 -0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.23 0.02 56 8 0.02 -0.02 0.03 0.01 -0.01 0.01 -0.07 0.09 -0.09 57 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.01 -0.04 58 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.24 -0.04 0.24 59 8 0.04 -0.04 0.00 0.01 -0.01 0.00 -0.16 0.14 -0.02 60 1 -0.03 0.07 -0.03 -0.01 0.03 -0.01 0.15 -0.32 0.13 61 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.04 0.02 62 1 0.04 0.05 0.03 0.00 0.00 0.00 -0.03 -0.01 0.00 63 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.06 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.03 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.06 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.03 70 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 -- 1113.0623 1116.3159 1121.4116 Red. masses -- 4.8379 3.3277 3.4390 Frc consts -- 3.5314 2.4432 2.5481 IR Inten -- 64.6369 75.7325 56.8936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.03 2 6 0.04 0.01 0.05 0.01 0.00 0.02 0.05 0.02 0.04 3 6 -0.04 0.01 -0.05 0.00 0.00 -0.02 -0.04 0.02 -0.05 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 6 1 -0.07 0.05 -0.09 -0.01 0.00 -0.04 -0.07 0.05 -0.08 7 1 0.04 0.03 0.07 0.01 0.02 0.03 0.03 0.02 0.05 8 1 -0.05 0.05 -0.10 -0.01 0.01 -0.02 -0.06 0.06 -0.12 9 1 0.06 0.01 0.06 -0.01 0.00 0.02 0.14 0.02 0.05 10 8 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.03 11 8 0.04 -0.04 -0.07 0.01 -0.01 0.00 0.01 -0.03 -0.06 12 8 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.03 13 1 -0.02 -0.02 -0.04 -0.01 -0.01 -0.01 -0.02 -0.02 -0.05 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 20 1 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 23 6 0.06 0.08 0.00 -0.01 0.01 -0.01 0.16 0.11 0.10 24 6 0.10 -0.06 0.00 -0.03 -0.08 0.03 0.07 -0.02 0.02 25 6 -0.14 0.01 0.14 -0.02 0.03 0.00 -0.03 0.03 0.09 26 6 -0.12 -0.17 0.19 -0.11 -0.10 0.16 0.07 0.04 -0.14 27 6 -0.10 0.06 0.08 0.00 0.02 0.00 -0.12 -0.04 0.11 28 1 -0.03 0.09 -0.07 -0.07 -0.02 -0.05 0.19 0.26 0.07 29 1 0.05 0.16 0.21 0.22 0.19 0.06 -0.26 -0.12 0.04 30 1 0.07 -0.16 0.19 -0.11 -0.18 0.20 0.28 0.22 -0.22 31 1 -0.04 0.11 0.02 0.06 0.10 -0.08 -0.20 -0.10 0.20 32 1 0.10 0.03 0.02 0.02 -0.12 0.07 -0.03 0.14 -0.04 33 8 -0.04 0.00 -0.04 0.00 0.03 -0.02 -0.07 -0.03 -0.09 34 8 -0.03 -0.01 0.01 0.01 0.02 -0.01 -0.05 -0.02 0.00 35 8 0.08 0.02 -0.11 0.02 -0.01 -0.02 0.02 0.00 -0.05 36 1 0.00 -0.01 0.16 0.00 0.06 0.12 0.05 0.07 -0.09 37 8 0.11 0.08 -0.15 0.07 0.06 -0.11 -0.03 -0.04 0.07 38 1 -0.18 -0.01 0.17 0.00 0.05 -0.06 -0.20 -0.10 0.28 39 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 40 8 0.01 -0.04 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 42 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 43 1 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.05 -0.02 44 1 0.00 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 45 1 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 46 6 0.00 0.02 0.02 -0.01 -0.02 -0.04 -0.02 0.01 -0.06 47 6 0.05 0.06 0.04 -0.07 -0.06 -0.05 -0.06 -0.01 -0.01 48 6 -0.02 -0.04 -0.14 0.00 0.06 0.17 -0.03 0.06 0.06 49 6 -0.01 -0.14 0.06 0.01 0.18 -0.08 0.00 0.04 -0.05 50 6 -0.05 0.06 -0.03 0.08 -0.05 0.05 0.05 0.00 0.02 51 1 -0.02 -0.01 -0.04 0.02 0.00 0.03 -0.01 0.01 -0.03 52 1 0.00 -0.04 -0.11 -0.03 0.10 0.14 -0.04 0.11 0.08 53 1 0.10 -0.17 0.19 -0.13 0.21 -0.25 -0.02 0.04 -0.08 54 1 -0.13 0.05 -0.01 0.14 -0.11 0.03 0.02 -0.05 0.03 55 1 -0.05 -0.07 0.05 0.07 0.07 -0.06 0.01 -0.04 -0.02 56 8 0.00 -0.02 -0.01 0.01 0.01 0.03 0.03 -0.02 0.04 57 8 -0.03 0.01 0.03 0.04 -0.01 -0.03 0.02 0.00 -0.02 58 1 0.33 0.03 -0.29 -0.40 -0.04 0.35 -0.13 -0.01 0.12 59 8 0.00 0.00 0.01 0.02 -0.02 -0.01 0.04 -0.03 0.00 60 1 -0.02 0.03 0.01 0.00 0.01 -0.03 -0.01 0.03 -0.03 61 8 0.04 0.07 0.03 -0.05 -0.10 -0.04 -0.02 -0.03 -0.02 62 1 -0.11 -0.15 -0.11 0.13 0.18 0.14 0.07 0.11 0.07 63 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 -0.01 64 8 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.05 65 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 66 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.01 -0.02 67 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.03 68 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.05 69 1 0.00 0.00 0.00 -0.02 0.00 0.02 -0.05 0.01 0.05 70 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 -- 1137.5588 1141.7870 1144.1177 Red. masses -- 3.9110 3.0728 2.9149 Frc consts -- 2.9818 2.3602 2.2481 IR Inten -- 13.8651 109.7936 62.0914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.05 -0.05 0.01 0.05 0.06 2 6 -0.03 -0.05 -0.05 0.06 -0.06 -0.02 -0.11 0.04 -0.01 3 6 0.01 0.05 0.11 -0.04 0.11 0.10 0.07 -0.13 -0.05 4 6 -0.02 -0.02 -0.02 -0.02 -0.06 -0.03 0.01 0.08 0.03 5 6 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.01 -0.02 -0.04 6 1 -0.01 0.12 0.17 -0.15 0.31 0.12 0.22 -0.37 -0.02 7 1 -0.08 -0.14 -0.19 -0.11 -0.20 -0.23 0.10 0.19 0.20 8 1 0.12 -0.10 0.25 0.13 -0.09 0.28 -0.11 0.06 -0.24 9 1 -0.11 -0.05 -0.05 0.05 -0.06 0.02 -0.17 0.05 -0.09 10 8 -0.01 0.06 0.04 -0.02 0.06 0.03 0.02 -0.04 -0.01 11 8 0.02 0.03 0.00 0.01 0.00 -0.01 0.01 0.02 0.01 12 8 0.01 -0.01 -0.07 0.02 -0.01 -0.07 -0.02 0.01 0.04 13 1 0.03 0.03 0.02 0.04 -0.02 -0.07 -0.03 0.06 0.12 14 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 15 1 0.23 0.02 0.03 0.40 0.03 0.06 -0.43 -0.03 -0.06 16 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 8 -0.02 -0.02 0.01 -0.03 -0.03 0.01 0.03 0.03 -0.01 18 8 0.01 0.01 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 19 6 0.02 0.01 0.01 0.02 0.01 0.01 -0.03 -0.01 -0.02 20 1 0.04 0.04 0.00 0.05 0.05 0.00 -0.06 -0.05 0.00 21 1 -0.02 0.00 -0.01 -0.02 0.01 -0.02 0.02 -0.01 0.02 22 1 -0.04 -0.02 -0.02 -0.05 -0.03 -0.02 0.06 0.03 0.02 23 6 -0.11 -0.05 -0.08 0.00 0.01 0.00 -0.07 -0.03 -0.05 24 6 0.08 -0.03 -0.03 0.05 0.00 -0.02 0.06 -0.02 -0.04 25 6 -0.08 0.01 0.19 -0.04 0.00 0.08 -0.06 0.00 0.15 26 6 -0.06 0.00 -0.08 -0.01 0.00 -0.03 -0.04 0.02 -0.09 27 6 0.09 -0.01 0.01 0.00 0.00 0.02 0.07 -0.02 0.01 28 1 -0.14 -0.11 -0.08 0.00 0.00 0.00 -0.08 -0.03 -0.05 29 1 -0.19 0.08 0.33 -0.08 0.01 0.11 -0.16 0.04 0.25 30 1 0.07 0.01 -0.07 0.07 0.04 -0.05 0.09 0.01 -0.07 31 1 0.05 0.02 0.04 -0.06 0.01 0.07 0.09 0.00 -0.01 32 1 0.09 -0.08 -0.02 0.01 0.02 -0.04 0.04 -0.06 -0.05 33 8 0.04 0.02 0.07 -0.01 0.00 0.00 0.02 0.01 0.04 34 8 -0.08 -0.02 -0.01 -0.03 -0.01 0.03 -0.04 -0.01 0.02 35 8 0.06 0.02 -0.10 0.02 0.01 -0.05 0.04 0.02 -0.07 36 1 0.07 0.06 -0.12 0.02 0.03 0.00 0.06 0.05 -0.08 37 8 0.00 0.00 0.03 0.01 0.00 0.01 -0.01 -0.01 0.04 38 1 0.09 0.03 -0.08 -0.03 -0.01 0.05 0.09 0.03 -0.09 39 6 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 40 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 1 0.03 -0.05 0.03 0.01 -0.01 0.00 0.02 -0.03 0.01 44 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 45 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 46 6 -0.05 0.05 -0.09 0.06 -0.05 0.10 0.03 -0.03 0.06 47 6 -0.06 0.00 0.01 0.04 -0.02 0.00 0.02 -0.03 0.01 48 6 0.03 0.01 0.07 -0.04 0.02 -0.05 -0.03 0.03 -0.02 49 6 -0.04 -0.13 -0.11 0.04 0.17 0.11 0.02 0.09 0.05 50 6 0.07 0.00 0.04 -0.02 0.01 -0.06 0.00 0.01 -0.04 51 1 -0.08 0.12 -0.08 0.10 -0.12 0.11 0.05 -0.05 0.07 52 1 0.10 0.05 0.19 -0.12 0.00 -0.19 -0.07 0.02 -0.09 53 1 -0.05 -0.16 -0.17 0.07 0.19 0.18 0.04 0.09 0.10 54 1 -0.06 0.09 0.08 0.10 -0.15 -0.11 0.06 -0.08 -0.06 55 1 0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.02 -0.02 0.01 56 8 0.03 -0.03 0.05 -0.03 0.03 -0.06 -0.02 0.02 -0.04 57 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 58 1 -0.07 -0.01 0.07 0.00 0.00 0.00 -0.02 0.00 0.02 59 8 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.00 60 1 0.00 -0.02 0.00 0.02 0.00 0.00 0.02 -0.01 0.00 61 8 0.02 0.08 0.02 -0.03 -0.10 -0.03 -0.02 -0.06 -0.02 62 1 0.07 0.16 0.06 -0.05 -0.11 -0.02 -0.02 -0.04 0.00 63 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.01 64 8 -0.04 -0.01 0.06 0.04 0.01 -0.06 0.02 0.01 -0.03 65 8 0.02 0.00 -0.03 -0.02 0.00 0.03 -0.01 0.00 0.01 66 6 0.05 -0.02 -0.03 -0.04 0.02 0.02 -0.02 0.01 0.01 67 1 0.03 0.04 -0.06 -0.03 -0.04 0.05 -0.01 -0.03 0.03 68 1 0.03 0.01 -0.10 -0.03 -0.01 0.10 -0.02 -0.01 0.06 69 1 -0.09 0.02 0.09 0.09 -0.02 -0.10 0.06 -0.01 -0.06 70 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 -- 1147.0727 1158.4431 1164.9083 Red. masses -- 3.8703 4.1838 3.8315 Frc consts -- 3.0004 3.3080 3.0634 IR Inten -- 132.3013 49.7344 97.6573 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.20 0.00 0.00 0.00 0.01 0.01 0.03 2 6 0.01 -0.11 -0.01 -0.02 0.00 -0.01 0.25 0.07 0.15 3 6 0.00 0.06 0.18 0.01 -0.01 0.00 -0.11 0.08 -0.09 4 6 -0.16 0.02 -0.09 0.00 0.00 0.00 -0.01 -0.05 -0.02 5 6 0.02 -0.04 0.02 0.00 0.00 0.00 0.01 0.05 0.03 6 1 -0.01 0.16 0.34 0.02 -0.03 0.01 -0.25 0.27 -0.23 7 1 -0.23 0.12 -0.06 0.00 -0.01 -0.01 -0.01 0.08 0.10 8 1 -0.08 0.09 -0.31 0.01 -0.01 0.02 -0.11 0.17 -0.28 9 1 -0.05 -0.10 -0.17 -0.03 0.00 -0.02 0.38 0.05 0.27 10 8 0.00 -0.01 -0.07 0.00 0.01 0.01 0.01 -0.07 -0.12 11 8 0.00 0.03 0.02 0.01 0.01 0.00 -0.18 -0.05 0.08 12 8 0.02 -0.02 -0.12 0.00 0.00 0.00 0.00 0.00 0.05 13 1 0.07 0.10 0.18 0.00 0.01 0.01 -0.01 -0.09 -0.12 14 8 0.09 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.05 -0.02 0.01 -0.01 0.00 0.00 0.09 0.00 0.01 16 6 -0.03 -0.04 0.05 0.00 0.00 0.00 -0.02 0.00 0.02 17 8 0.14 0.12 -0.04 0.00 0.00 0.00 0.02 0.01 -0.01 18 8 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 -0.11 -0.04 -0.08 0.00 0.00 0.00 -0.02 0.01 -0.01 20 1 -0.31 -0.25 0.02 0.01 0.01 0.00 -0.08 -0.09 0.00 21 1 0.10 -0.05 0.12 0.00 0.00 0.00 0.06 0.02 0.04 22 1 0.32 0.17 0.11 -0.01 0.00 0.00 0.08 0.02 0.02 23 6 0.01 0.00 0.03 0.00 0.00 0.00 -0.06 -0.04 -0.08 24 6 -0.01 0.00 0.01 -0.01 -0.03 -0.01 0.01 0.01 -0.02 25 6 0.01 0.00 -0.02 -0.01 0.00 0.04 -0.01 0.00 0.05 26 6 -0.01 0.00 0.02 0.00 0.01 -0.02 -0.02 0.02 -0.05 27 6 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.12 -0.02 -0.06 28 1 0.03 0.08 0.02 0.01 0.00 0.01 -0.10 -0.13 -0.08 29 1 0.03 -0.01 -0.04 -0.01 0.04 0.08 -0.08 0.02 0.11 30 1 -0.02 -0.05 0.04 0.04 0.03 -0.03 -0.04 -0.04 -0.01 31 1 -0.05 -0.01 0.03 -0.01 -0.01 0.02 0.19 0.03 -0.13 32 1 -0.01 0.01 0.00 -0.03 -0.05 -0.03 0.04 -0.07 -0.01 33 8 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.03 0.01 0.05 34 8 0.01 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 35 8 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 0.01 -0.02 36 1 -0.01 0.00 0.01 0.02 0.03 0.00 0.03 0.02 -0.06 37 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.03 38 1 0.02 0.01 -0.04 0.01 0.00 -0.01 0.14 0.05 -0.15 39 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.03 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 0.01 -0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 43 1 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.04 -0.06 0.03 44 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 46 6 0.00 0.00 0.00 0.01 -0.04 -0.13 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.07 0.22 -0.18 0.00 0.01 -0.01 48 6 0.00 -0.01 0.00 0.08 -0.23 -0.01 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 0.02 0.12 0.04 0.00 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.06 -0.02 0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.11 -0.20 -0.04 0.00 0.00 0.00 52 1 0.01 -0.01 0.00 0.10 -0.44 -0.15 0.01 -0.02 0.00 53 1 0.00 0.00 -0.01 -0.02 0.14 -0.02 0.01 0.00 0.00 54 1 0.00 0.01 0.00 0.09 -0.18 -0.08 0.01 -0.01 -0.01 55 1 0.01 0.01 0.00 0.30 0.44 -0.20 0.01 0.02 -0.01 56 8 0.00 0.00 0.00 0.07 -0.06 0.15 0.00 0.00 0.01 57 8 0.00 0.00 0.00 -0.10 -0.04 0.10 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.09 0.07 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 61 8 0.00 0.00 0.00 -0.02 -0.06 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.07 0.08 0.07 0.01 0.02 0.01 63 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.04 0.02 -0.09 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.08 0.02 0.09 0.01 0.00 0.00 70 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 -- 1171.7583 1179.2111 1180.6055 Red. masses -- 1.2600 1.2711 1.2720 Frc consts -- 1.0193 1.0414 1.0446 IR Inten -- 0.3742 0.4926 2.1751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 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 0.01 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 0.01 -0.02 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 -0.04 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.03 -0.03 0.07 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 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 -0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 -0.05 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.08 0.10 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.26 -0.46 -0.16 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.64 0.36 0.07 -0.02 -0.01 0.00 22 1 0.00 0.00 0.00 0.03 -0.34 -0.01 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 -0.01 0.01 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 -0.01 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 -0.01 0.00 0.01 0.01 0.00 -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 0.05 0.01 -0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.10 43 1 0.00 0.00 0.00 0.01 0.00 0.00 0.22 -0.10 -0.18 44 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.41 -0.43 0.10 45 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.21 0.59 -0.35 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.07 -0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.38 0.15 0.55 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.54 0.08 -0.37 0.00 0.00 0.00 0.00 0.00 0.01 69 1 0.17 0.21 0.10 0.00 0.00 0.00 0.01 0.00 -0.01 70 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 -- 1184.6549 1203.0043 1207.9048 Red. masses -- 1.6477 1.4368 3.4066 Frc consts -- 1.3625 1.2251 2.9284 IR Inten -- 47.6946 10.4365 158.1698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.08 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.00 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.01 -0.07 -0.12 -0.01 0.02 0.00 7 1 0.00 0.00 0.00 0.08 -0.18 -0.08 -0.01 0.00 -0.01 8 1 0.00 0.00 0.01 0.07 -0.06 0.14 0.01 -0.01 0.03 9 1 0.01 0.00 0.00 0.00 0.01 0.03 0.05 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.06 -0.14 0.01 -0.01 -0.01 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.02 -0.13 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 -0.38 -0.23 0.18 -0.02 -0.02 0.01 21 1 0.00 0.00 0.00 -0.11 -0.21 0.26 0.00 -0.01 0.02 22 1 0.00 0.00 0.00 0.55 0.40 0.14 0.03 0.02 0.01 23 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.03 24 6 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.21 -0.21 -0.06 25 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.04 0.01 0.07 26 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.04 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 28 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.05 -0.04 0.07 29 1 -0.03 0.02 0.04 0.00 -0.01 -0.01 0.03 0.30 0.37 30 1 0.06 0.02 -0.01 -0.01 0.00 0.00 0.23 0.13 -0.08 31 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 32 1 0.00 -0.06 0.01 0.00 0.01 0.00 -0.08 -0.36 0.00 33 8 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.07 -0.06 34 8 0.03 0.01 -0.01 -0.01 0.00 0.00 0.21 0.09 0.01 35 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.05 36 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.02 -0.04 -0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.01 -0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 43 1 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.14 0.25 -0.13 44 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.22 0.03 45 1 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.13 -0.08 46 6 -0.02 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.04 47 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 48 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 49 6 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 50 6 0.00 0.01 0.03 0.00 0.00 0.00 -0.06 -0.05 0.03 51 1 -0.13 0.19 -0.14 0.00 0.00 0.00 0.00 -0.03 0.03 52 1 0.03 0.01 0.06 0.00 0.00 0.00 0.04 0.04 0.07 53 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.03 54 1 -0.04 0.01 0.05 0.00 0.00 0.00 -0.12 0.04 0.06 55 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.07 -0.07 0.02 56 8 0.00 -0.01 0.04 0.00 0.00 0.00 -0.01 0.01 -0.03 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.10 0.01 -0.08 59 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 61 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 62 1 0.03 0.04 0.02 0.00 0.00 0.00 -0.03 -0.04 -0.02 63 6 0.06 -0.08 0.09 0.00 0.00 0.00 -0.01 0.01 -0.01 64 8 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.02 -0.01 65 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.09 0.09 -0.03 0.00 0.00 0.00 0.02 -0.03 0.02 67 1 -0.10 -0.22 0.28 0.00 0.00 0.00 0.03 0.08 -0.11 68 1 -0.05 -0.10 0.39 0.00 0.00 0.01 0.02 0.04 -0.15 69 1 0.53 -0.07 -0.50 0.01 0.00 -0.01 -0.18 0.02 0.18 70 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 -- 1215.7548 1219.2909 1226.3347 Red. masses -- 1.5302 1.1763 1.2571 Frc consts -- 1.3326 1.0304 1.1138 IR Inten -- 19.3900 41.3302 90.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.01 -0.07 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 6 1 0.01 -0.02 -0.03 -0.05 0.16 0.20 0.00 0.00 0.00 7 1 0.04 -0.06 -0.02 -0.31 0.53 0.20 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 9 1 -0.01 0.00 0.01 0.03 0.04 0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.04 0.04 0.15 0.36 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 15 1 -0.06 -0.01 -0.01 0.54 0.05 0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.02 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 0.01 -0.02 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.08 -0.05 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.03 0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.10 0.06 0.02 0.00 0.00 0.00 23 6 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 24 6 0.04 0.04 0.01 0.01 0.01 0.00 0.01 0.01 0.01 25 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 28 1 -0.08 0.09 -0.09 -0.02 0.00 -0.02 -0.01 0.00 -0.01 29 1 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.03 30 1 -0.08 -0.03 0.01 -0.02 0.03 -0.02 -0.01 -0.02 0.01 31 1 -0.02 -0.02 0.03 0.03 0.00 -0.02 0.00 0.00 0.00 32 1 0.04 0.06 0.01 0.01 0.01 0.00 0.02 0.04 0.02 33 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 34 8 -0.04 -0.02 0.00 -0.01 0.00 0.00 -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 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.03 -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 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 39 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.06 -0.04 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 41 8 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.08 0.08 0.09 0.01 0.01 0.01 0.00 0.00 0.00 43 1 -0.30 0.56 -0.29 -0.02 0.05 -0.02 -0.01 0.01 -0.01 44 1 -0.05 -0.51 0.07 -0.01 -0.04 0.01 0.00 -0.01 0.00 45 1 -0.03 -0.33 -0.19 0.00 -0.02 -0.02 0.00 -0.01 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 -0.05 50 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 52 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.18 0.14 0.38 53 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.18 0.05 0.16 54 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.08 0.02 0.04 55 1 0.02 0.02 0.00 0.00 0.01 0.00 -0.26 -0.42 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 58 1 -0.03 0.00 0.03 -0.01 0.00 0.01 0.47 0.06 -0.40 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.21 0.13 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 67 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 68 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 69 1 0.03 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 0.03 70 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 -- 1239.1806 1250.0335 1254.5529 Red. masses -- 1.2314 1.3802 1.1594 Frc consts -- 1.1141 1.2706 1.0751 IR Inten -- 9.5006 78.8655 27.8859 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 -0.01 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 -0.01 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 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 0.03 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 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -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 -0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 24 6 -0.02 0.00 0.00 0.05 -0.01 0.02 0.01 0.00 0.01 25 6 0.02 0.02 0.00 -0.09 -0.05 -0.02 -0.01 -0.01 0.00 26 6 -0.02 0.00 0.01 0.07 0.01 -0.03 -0.02 0.02 0.03 27 6 0.00 -0.01 0.01 -0.01 0.04 -0.03 0.03 -0.01 -0.07 28 1 -0.01 0.00 -0.01 0.05 -0.07 0.07 0.01 0.13 -0.02 29 1 -0.15 -0.10 -0.05 0.54 0.39 0.17 0.13 0.11 0.06 30 1 0.05 -0.04 0.04 -0.19 0.01 -0.06 -0.17 0.56 -0.32 31 1 0.02 0.06 -0.02 -0.09 -0.28 0.11 0.11 -0.03 -0.14 32 1 0.01 0.01 0.02 0.14 0.03 0.10 0.04 -0.03 0.03 33 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 34 8 0.00 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.04 0.04 -0.12 -0.09 -0.03 0.30 -0.01 0.00 0.05 37 8 0.01 0.00 -0.01 -0.03 0.00 0.03 0.03 -0.02 -0.01 38 1 -0.03 -0.01 0.04 0.18 0.07 -0.25 -0.40 -0.17 0.51 39 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 -0.01 -0.01 40 8 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.00 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 43 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 45 1 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.02 0.00 46 6 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 47 6 0.03 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 48 6 -0.07 0.04 -0.04 -0.03 0.01 -0.01 0.00 0.00 0.00 49 6 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 50 6 0.00 -0.05 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 51 1 -0.05 0.04 -0.07 0.03 -0.06 0.01 0.00 -0.01 0.00 52 1 0.15 -0.33 -0.02 0.06 -0.10 0.03 0.01 -0.01 0.01 53 1 0.37 -0.16 0.40 0.11 -0.07 0.10 0.02 -0.01 0.02 54 1 -0.14 0.03 0.09 -0.09 -0.06 0.04 -0.01 -0.01 0.00 55 1 0.12 0.10 0.01 0.02 0.01 0.00 0.00 0.00 0.00 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.12 -0.03 0.12 -0.02 0.00 0.02 0.00 0.00 0.00 59 8 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 60 1 0.28 -0.40 0.08 0.09 -0.12 0.02 0.01 -0.02 0.00 61 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.16 0.26 0.15 0.04 0.06 0.03 0.01 0.01 0.01 63 6 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 64 8 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 67 1 0.00 0.01 -0.02 -0.02 -0.04 0.06 0.00 0.00 0.01 68 1 0.00 0.01 -0.02 -0.01 -0.02 0.07 0.00 0.00 0.01 69 1 -0.02 0.00 0.02 0.05 0.00 -0.06 0.01 0.00 -0.01 70 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 -- 1261.9222 1292.3470 1295.5514 Red. masses -- 1.7667 2.0528 1.5792 Frc consts -- 1.6576 2.0200 1.5617 IR Inten -- 118.5099 141.3612 139.4818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.06 0.06 0.00 0.03 0.03 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.03 0.04 -0.07 -0.01 0.02 -0.03 9 1 0.00 0.00 0.01 -0.06 -0.01 0.04 -0.03 -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 0.01 0.01 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 -0.02 0.04 0.05 -0.01 0.02 0.03 14 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.08 -0.01 -0.01 -0.04 0.00 -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 -0.01 -0.01 0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.02 0.01 0.01 0.00 0.01 0.00 24 6 0.03 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 25 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 26 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 27 6 0.00 0.01 -0.01 0.02 -0.01 -0.03 0.01 0.00 -0.01 28 1 0.02 -0.01 0.02 0.27 -0.50 0.38 0.11 -0.23 0.17 29 1 0.13 0.08 0.03 0.05 0.02 -0.03 -0.09 -0.02 0.03 30 1 -0.05 0.03 -0.03 -0.06 0.06 -0.04 -0.05 0.01 -0.01 31 1 -0.02 -0.06 0.02 0.00 -0.23 0.04 0.00 -0.10 0.02 32 1 0.05 0.04 0.04 0.04 -0.06 0.02 -0.06 0.00 -0.04 33 8 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 0.00 -0.01 34 8 -0.03 -0.01 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 0.01 0.00 0.00 0.00 36 1 -0.03 -0.04 0.08 0.01 0.04 -0.02 0.00 -0.05 -0.05 37 8 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 38 1 0.02 0.01 -0.03 -0.05 -0.02 0.07 -0.04 -0.02 0.05 39 6 0.00 0.00 0.00 -0.03 0.22 0.06 -0.01 0.09 0.02 40 8 0.00 0.00 0.00 -0.02 -0.12 -0.03 -0.01 -0.05 -0.01 41 8 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 42 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.02 0.00 43 1 0.00 0.00 0.00 0.06 -0.04 0.04 0.02 -0.01 0.02 44 1 0.00 0.00 0.00 0.01 -0.17 -0.01 0.00 -0.07 0.00 45 1 0.00 -0.01 0.00 -0.01 -0.16 0.00 0.00 -0.06 0.00 46 6 0.01 -0.04 -0.05 0.00 0.00 0.02 -0.01 0.00 -0.03 47 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 48 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 49 6 0.00 0.02 0.02 0.01 -0.02 0.00 -0.01 0.03 -0.01 50 6 0.02 -0.03 0.00 -0.02 0.04 0.01 0.05 -0.07 -0.01 51 1 -0.26 0.52 -0.16 0.00 -0.07 -0.03 0.03 0.06 0.06 52 1 0.00 -0.07 -0.03 -0.05 0.09 -0.03 0.07 -0.15 0.04 53 1 -0.09 0.25 0.05 0.06 -0.24 -0.06 -0.12 0.43 0.11 54 1 -0.08 0.37 0.07 0.04 -0.28 -0.04 -0.05 0.50 0.07 55 1 0.05 -0.06 -0.02 -0.04 0.08 0.01 0.07 -0.13 -0.01 56 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 58 1 -0.02 0.00 0.02 -0.03 0.00 0.03 0.06 0.00 -0.05 59 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 60 1 0.04 -0.05 0.01 -0.06 0.08 -0.02 0.10 -0.13 0.03 61 8 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.03 62 1 -0.11 -0.20 -0.11 0.11 0.20 0.11 -0.20 -0.33 -0.19 63 6 0.07 -0.08 0.11 0.01 -0.04 0.03 -0.03 0.08 -0.07 64 8 -0.02 0.07 -0.11 0.00 0.02 -0.03 0.01 -0.05 0.07 65 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 -0.05 0.08 0.00 -0.01 0.02 0.01 0.02 -0.04 67 1 0.06 0.14 -0.25 0.01 0.04 -0.06 -0.03 -0.08 0.13 68 1 0.04 0.10 -0.27 0.01 0.03 -0.07 -0.03 -0.06 0.15 69 1 -0.12 -0.01 0.18 -0.03 0.00 0.04 0.05 0.00 -0.08 70 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 -- 1306.8387 1308.9786 1323.6482 Red. masses -- 1.2827 1.7870 1.3078 Frc consts -- 1.2906 1.8040 1.3500 IR Inten -- 35.0602 96.6459 32.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.08 -0.03 -0.03 0.11 0.01 2 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.02 0.04 3 6 0.01 0.00 0.00 0.02 0.04 -0.06 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.05 -0.08 -0.07 -0.03 -0.06 -0.03 5 6 0.00 0.00 -0.01 0.03 0.04 0.09 0.01 -0.01 -0.04 6 1 -0.01 0.04 0.01 0.09 0.21 0.44 -0.09 0.21 0.06 7 1 0.00 -0.03 -0.01 0.24 -0.07 0.21 0.34 0.01 0.37 8 1 0.01 -0.01 0.03 -0.13 0.16 -0.25 0.21 -0.23 0.54 9 1 0.05 0.01 -0.04 -0.12 -0.07 0.22 -0.08 0.06 -0.44 10 8 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 11 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 13 1 0.01 0.00 0.02 0.06 0.13 0.35 0.01 0.06 0.14 14 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.01 0.01 15 1 -0.02 0.00 0.00 -0.42 -0.03 -0.05 -0.15 -0.01 -0.02 16 6 0.00 0.00 0.01 0.00 0.04 -0.11 0.01 -0.01 0.01 17 8 0.00 0.00 0.00 -0.03 -0.05 0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 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 0.01 0.01 0.00 -0.15 -0.13 0.06 0.01 0.01 0.00 21 1 0.00 0.00 -0.01 -0.06 -0.07 0.10 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.04 -0.01 -0.02 0.01 0.02 0.01 23 6 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 24 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 26 6 -0.04 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 27 6 -0.02 -0.08 0.05 -0.01 0.00 0.01 -0.01 -0.01 0.00 28 1 -0.10 0.12 -0.15 -0.06 0.07 -0.08 -0.03 -0.01 -0.02 29 1 0.48 -0.06 -0.31 0.01 0.00 0.00 -0.04 0.04 0.07 30 1 0.43 0.15 -0.08 0.03 -0.02 0.01 -0.05 0.00 0.00 31 1 0.10 0.39 -0.17 -0.02 0.04 0.01 0.05 -0.01 -0.05 32 1 -0.02 0.07 -0.02 -0.01 0.01 0.00 0.02 -0.01 0.02 33 8 0.00 0.01 0.02 0.00 0.00 0.01 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.12 -0.07 0.36 0.00 0.00 0.01 0.01 0.01 -0.04 37 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.05 0.03 -0.08 0.02 0.01 -0.03 0.01 0.00 -0.02 39 6 0.01 0.08 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 40 8 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 45 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 52 1 0.04 -0.05 0.05 0.00 0.00 0.00 -0.02 0.03 -0.02 53 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 54 1 0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.03 0.01 55 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.04 -0.06 0.01 0.00 0.00 0.00 -0.02 0.03 -0.01 61 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.01 0.02 0.01 63 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 1326.5392 1331.8322 1340.2929 Red. masses -- 1.3733 1.4731 1.3299 Frc consts -- 1.4238 1.5395 1.4075 IR Inten -- 73.5391 19.2854 10.7162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.04 0.02 -0.02 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.01 -0.06 0.17 0.03 -0.02 0.05 0.01 7 1 -0.05 -0.03 -0.06 -0.09 -0.11 -0.16 -0.01 -0.02 -0.02 8 1 -0.02 0.03 -0.06 -0.01 0.02 -0.04 0.00 0.00 0.01 9 1 0.06 0.00 0.05 0.24 0.01 0.06 0.05 0.00 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 0.01 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 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.08 -0.01 -0.01 -0.03 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 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 0.00 0.00 0.08 -0.02 0.02 -0.02 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.00 25 6 -0.01 -0.01 -0.02 -0.02 -0.05 -0.05 0.01 0.00 0.00 26 6 0.01 0.01 0.00 0.07 0.02 0.02 0.01 0.00 0.00 27 6 -0.02 -0.02 0.01 -0.07 -0.06 0.01 0.00 0.00 0.01 28 1 -0.08 0.02 -0.08 -0.38 0.04 -0.34 0.14 0.06 0.09 29 1 0.04 0.07 0.05 -0.23 0.21 0.40 -0.03 -0.03 -0.02 30 1 0.04 0.03 -0.01 -0.24 -0.02 0.02 -0.02 -0.02 0.02 31 1 0.05 0.09 -0.08 0.18 0.15 -0.25 0.02 0.05 -0.02 32 1 0.06 0.05 0.05 0.08 -0.08 0.07 0.13 -0.09 0.10 33 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 34 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.03 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.04 0.05 0.04 -0.16 0.01 0.01 -0.03 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 -0.03 0.04 0.02 -0.05 0.00 0.00 0.00 39 6 0.00 0.02 0.00 0.01 0.07 0.00 0.00 -0.01 0.00 40 8 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 1 0.01 -0.01 0.01 0.04 -0.04 0.02 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 46 6 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 -0.11 -0.04 47 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.01 48 6 0.10 -0.03 -0.05 -0.02 0.01 0.01 -0.02 -0.01 -0.02 49 6 -0.02 0.02 0.06 0.01 -0.01 -0.01 0.00 -0.01 -0.02 50 6 0.02 -0.07 -0.01 0.00 0.02 0.00 0.01 0.08 0.04 51 1 0.03 0.18 0.12 0.00 -0.04 -0.02 0.20 0.47 0.59 52 1 -0.17 0.30 -0.21 0.03 -0.08 0.03 0.08 0.02 0.13 53 1 0.16 -0.13 0.22 -0.05 0.05 -0.06 0.01 0.06 0.04 54 1 -0.31 0.39 0.13 0.06 -0.11 -0.03 -0.29 -0.36 0.10 55 1 0.05 0.18 0.02 -0.01 -0.05 -0.01 0.06 0.00 0.01 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 57 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.14 -0.01 0.11 0.04 0.00 -0.03 -0.02 0.00 0.01 59 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.24 0.34 -0.08 0.06 -0.08 0.02 0.02 -0.03 0.01 61 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 62 1 0.12 0.22 0.13 -0.03 -0.05 -0.03 -0.05 -0.09 -0.05 63 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 0.03 0.00 64 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 65 8 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 -0.01 67 1 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 68 1 -0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 0.03 69 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 70 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 -- 1341.8066 1345.7292 1348.3485 Red. masses -- 1.4636 1.2939 1.2635 Frc consts -- 1.5526 1.3806 1.3534 IR Inten -- 66.3318 26.8004 21.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 -0.03 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 0.58 0.09 0.01 -0.01 0.00 0.03 -0.03 0.03 7 1 -0.12 -0.21 -0.21 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 0.05 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.42 0.04 0.18 -0.01 0.00 0.00 0.05 0.00 0.03 10 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.03 0.00 0.00 0.00 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 0.00 13 1 0.00 0.04 0.07 0.00 0.00 0.00 0.01 -0.01 0.01 14 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.29 -0.02 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 16 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 -0.02 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.02 -0.02 0.01 0.00 0.00 -0.07 -0.08 -0.02 24 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 25 6 0.01 0.02 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 26 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.01 27 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 28 1 0.16 -0.04 0.15 -0.04 -0.01 -0.02 0.58 0.49 0.26 29 1 0.07 -0.09 -0.15 -0.02 0.00 0.01 -0.10 0.03 0.11 30 1 0.02 -0.05 0.02 -0.03 -0.01 0.00 -0.12 -0.04 0.02 31 1 0.05 -0.14 0.01 0.00 -0.02 0.00 0.02 0.35 -0.07 32 1 -0.04 0.03 -0.04 -0.02 -0.01 -0.02 0.18 -0.24 0.12 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 34 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 36 1 -0.02 -0.02 0.06 -0.01 0.00 0.02 -0.01 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.02 -0.01 0.03 0.00 0.00 0.00 0.06 0.03 -0.08 39 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 40 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 44 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 45 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 46 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 47 6 0.00 0.00 0.00 -0.02 -0.01 0.05 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 -0.05 -0.11 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.02 0.01 -0.06 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 51 1 -0.03 -0.05 -0.07 -0.06 -0.08 -0.14 -0.04 -0.10 -0.12 52 1 0.00 0.01 0.00 0.24 0.33 0.49 -0.01 0.00 -0.01 53 1 0.01 -0.01 0.01 0.14 0.26 0.30 0.00 0.00 0.00 54 1 0.04 0.05 -0.01 0.20 -0.12 -0.07 0.08 0.08 -0.03 55 1 -0.01 0.01 0.00 -0.02 0.40 0.06 -0.01 0.01 0.00 56 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 58 1 0.00 0.00 0.01 -0.18 -0.03 0.16 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 60 1 -0.01 0.01 0.00 -0.08 0.10 -0.02 -0.01 0.01 0.00 61 8 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 62 1 0.00 0.01 0.00 -0.09 -0.17 -0.10 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 70 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 -- 1356.1262 1371.3771 1379.9278 Red. masses -- 1.9214 1.3573 1.5696 Frc consts -- 2.0819 1.5040 1.7609 IR Inten -- 205.0800 5.8517 53.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.03 2 6 0.02 -0.02 0.00 -0.06 -0.01 -0.01 0.05 -0.02 0.04 3 6 -0.04 0.09 -0.11 -0.03 0.05 0.01 0.00 0.00 -0.03 4 6 0.01 0.00 0.04 -0.01 0.03 -0.03 0.02 -0.02 0.03 5 6 -0.02 0.03 -0.04 0.01 -0.01 0.00 0.00 0.00 0.02 6 1 0.32 -0.21 0.50 0.20 -0.26 0.18 -0.04 0.05 -0.07 7 1 0.13 -0.21 -0.05 0.23 -0.04 0.13 -0.25 0.02 -0.18 8 1 0.06 -0.03 0.13 0.00 -0.02 0.02 -0.04 0.05 -0.10 9 1 -0.17 -0.10 0.40 0.49 -0.01 0.03 -0.30 0.03 -0.32 10 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 11 8 0.00 0.02 0.01 0.01 0.00 0.02 0.01 0.02 0.01 12 8 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 13 1 0.04 0.13 0.33 -0.01 -0.02 -0.08 0.01 0.05 0.14 14 8 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 15 1 0.05 0.00 0.00 0.18 0.01 0.03 -0.15 -0.01 -0.02 16 6 -0.01 -0.05 0.17 0.00 0.01 -0.04 0.00 -0.01 0.04 17 8 0.03 0.05 -0.08 -0.01 -0.01 0.02 0.01 0.01 -0.02 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 -0.04 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 20 1 0.18 0.16 -0.08 -0.04 -0.04 0.02 0.03 0.04 -0.01 21 1 0.12 0.09 -0.10 -0.03 -0.02 0.02 0.03 0.02 -0.02 22 1 0.03 0.06 0.06 -0.01 -0.01 -0.01 0.01 0.01 0.01 23 6 0.00 -0.01 0.01 -0.01 0.08 -0.04 -0.01 0.12 -0.04 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 25 6 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 -0.03 -0.03 26 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.01 27 6 0.00 0.01 -0.01 -0.05 -0.04 0.03 -0.02 -0.06 0.02 28 1 -0.01 0.04 -0.02 0.08 -0.23 0.13 0.07 -0.34 0.17 29 1 0.00 -0.01 -0.01 0.05 -0.06 -0.09 0.02 0.04 0.04 30 1 0.01 0.00 0.00 -0.17 -0.08 0.03 0.21 0.11 -0.05 31 1 0.02 -0.08 0.00 0.43 -0.11 -0.37 0.15 0.12 -0.17 32 1 -0.03 0.02 -0.02 0.06 -0.02 0.03 0.38 -0.19 0.27 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 36 1 0.00 0.00 0.00 -0.02 -0.02 0.06 0.05 0.02 -0.14 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.05 39 6 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.08 0.01 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 43 1 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.05 0.05 -0.03 44 1 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 0.06 0.00 45 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.05 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 0.01 0.01 0.02 -0.02 -0.02 -0.03 -0.01 -0.01 -0.03 52 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 53 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 54 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 0.05 -0.05 55 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 70 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 -- 1383.4687 1388.3654 1395.3059 Red. masses -- 1.3518 1.2898 1.8208 Frc consts -- 1.5244 1.4648 2.0885 IR Inten -- 36.6233 55.7644 85.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.10 -0.08 2 6 -0.03 0.02 -0.04 0.01 -0.01 0.01 -0.02 0.03 -0.04 3 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.04 -0.03 0.08 4 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.06 -0.01 -0.10 5 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.02 0.05 0.02 6 1 0.03 -0.02 0.06 0.00 0.00 -0.01 -0.16 0.08 -0.33 7 1 0.21 -0.03 0.15 -0.06 0.01 -0.04 0.45 0.13 0.50 8 1 0.03 -0.04 0.08 -0.01 0.01 -0.03 -0.09 0.11 -0.13 9 1 0.19 -0.04 0.30 -0.03 0.02 -0.11 0.04 0.00 0.14 10 8 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.03 0.03 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 -0.04 -0.11 0.00 0.01 0.03 0.00 -0.05 -0.10 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 15 1 0.12 0.01 0.02 -0.03 0.00 0.00 0.06 0.00 0.01 16 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.03 0.12 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 20 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.12 0.12 -0.06 21 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.10 0.06 -0.06 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 0.06 23 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.04 -0.01 24 6 0.00 0.04 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 25 6 -0.02 -0.05 -0.07 0.00 0.02 0.03 0.01 0.00 0.02 26 6 -0.07 0.00 0.01 0.03 0.00 -0.01 0.02 0.01 0.01 27 6 0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.04 0.00 28 1 -0.04 -0.01 -0.01 0.00 0.04 -0.02 -0.04 -0.14 0.02 29 1 0.04 0.14 0.13 -0.02 -0.05 -0.04 -0.04 -0.05 -0.02 30 1 0.53 0.09 -0.01 -0.22 -0.05 0.01 -0.16 0.02 -0.01 31 1 -0.10 -0.10 0.14 0.05 -0.02 -0.05 -0.15 0.24 0.07 32 1 0.26 -0.10 0.20 -0.09 0.03 -0.08 0.07 -0.10 0.04 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.02 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 35 8 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 36 1 0.10 0.06 -0.28 -0.05 -0.02 0.15 -0.04 -0.03 0.12 37 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 47 6 -0.01 0.02 0.01 -0.03 0.07 0.04 0.00 0.00 0.00 48 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 49 6 0.02 -0.01 0.00 0.04 -0.01 0.01 0.00 0.01 0.00 50 6 -0.04 0.00 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 51 1 0.03 0.06 0.07 0.01 0.14 0.10 -0.01 -0.01 -0.03 52 1 0.06 -0.02 0.07 0.19 -0.07 0.18 0.01 -0.01 0.00 53 1 -0.02 0.04 -0.03 -0.01 -0.06 -0.09 0.01 -0.04 -0.01 54 1 0.27 0.10 -0.09 0.31 0.13 -0.10 -0.03 0.00 0.01 55 1 0.17 -0.12 -0.01 0.58 -0.42 -0.02 0.03 -0.03 0.00 56 8 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 58 1 -0.04 0.00 0.03 -0.15 -0.01 0.11 -0.01 0.00 0.01 59 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 60 1 -0.02 0.02 0.00 -0.11 0.14 -0.01 -0.01 0.02 0.00 61 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.03 0.06 0.04 0.09 0.15 0.08 -0.01 -0.01 -0.01 63 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 1402.6414 1403.9693 1409.3603 Red. masses -- 1.2887 1.4278 1.4013 Frc consts -- 1.4938 1.6582 1.6399 IR Inten -- 3.4251 31.1998 28.9204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.06 0.05 0.00 0.04 0.03 2 6 0.00 0.00 -0.01 0.01 0.01 -0.04 0.01 0.01 -0.03 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.02 0.02 0.00 0.01 0.01 5 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 6 1 0.00 0.01 0.02 0.00 0.03 0.07 -0.02 0.04 0.01 7 1 -0.02 -0.01 -0.03 -0.02 -0.07 -0.07 0.03 -0.05 -0.02 8 1 0.02 -0.02 0.03 0.07 -0.08 0.14 0.04 -0.04 0.08 9 1 -0.05 -0.01 0.06 -0.20 -0.07 0.35 -0.18 -0.05 0.29 10 8 0.00 -0.01 0.00 0.01 -0.04 -0.02 0.00 -0.03 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.02 -0.02 -0.02 0.02 -0.02 -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 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.01 -0.05 0.00 0.00 -0.02 17 8 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 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 0.01 0.01 0.00 0.01 0.01 0.00 20 1 -0.01 -0.01 0.01 -0.05 -0.05 0.02 -0.02 -0.03 0.01 21 1 -0.01 -0.01 0.00 -0.05 -0.02 0.02 -0.02 -0.01 0.01 22 1 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 23 6 0.03 0.00 0.03 0.02 0.05 0.01 -0.03 0.06 -0.04 24 6 -0.02 0.04 -0.02 -0.03 0.05 -0.01 0.04 -0.06 0.01 25 6 0.03 0.01 0.06 0.02 -0.01 0.03 -0.02 0.01 -0.03 26 6 0.01 0.01 -0.01 0.02 0.00 0.01 0.05 -0.01 0.03 27 6 0.00 0.00 -0.02 0.02 -0.05 -0.02 0.01 -0.07 0.00 28 1 -0.15 -0.02 -0.10 -0.12 -0.20 -0.01 0.11 -0.21 0.15 29 1 -0.05 -0.16 -0.10 -0.08 -0.11 -0.05 -0.01 0.13 0.12 30 1 -0.19 -0.07 0.02 -0.16 0.05 -0.03 -0.13 0.13 -0.07 31 1 -0.07 -0.08 0.06 -0.24 0.26 0.12 -0.14 0.45 0.00 32 1 0.24 -0.37 0.12 0.18 -0.34 0.09 -0.22 0.44 -0.12 33 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 34 8 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.01 0.01 35 8 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 36 1 -0.10 -0.06 0.29 -0.07 -0.04 0.19 0.02 0.01 -0.06 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.05 0.02 -0.06 39 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 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 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.03 -0.01 44 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 45 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 46 6 -0.01 -0.01 -0.05 0.01 0.00 0.04 -0.01 0.00 -0.03 47 6 0.03 -0.04 -0.02 -0.02 0.03 0.01 0.02 -0.02 0.00 48 6 -0.01 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 49 6 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.01 0.01 50 6 -0.07 -0.03 0.01 0.05 0.01 -0.01 -0.05 -0.01 0.01 51 1 0.12 0.16 0.23 -0.13 -0.08 -0.23 0.11 0.06 0.19 52 1 -0.07 0.05 -0.05 0.04 -0.04 -0.01 0.01 0.03 0.06 53 1 0.06 -0.10 0.00 0.02 -0.04 0.02 -0.03 -0.02 -0.07 54 1 0.42 0.26 -0.11 -0.28 -0.15 0.08 0.22 0.12 -0.06 55 1 -0.28 0.23 0.02 0.20 -0.17 -0.02 -0.14 0.11 0.02 56 8 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 57 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.07 0.00 -0.06 -0.05 0.00 0.03 0.01 0.00 -0.01 59 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 60 1 0.07 -0.10 0.01 -0.07 0.09 -0.01 0.05 -0.07 0.01 61 8 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 62 1 0.05 0.08 0.04 -0.04 -0.08 -0.05 0.04 0.08 0.05 63 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 68 1 0.02 0.00 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 70 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 -- 1427.3079 1429.4079 1432.9184 Red. masses -- 1.4751 1.4478 1.3090 Frc consts -- 1.7705 1.7429 1.5836 IR Inten -- 55.6501 23.1101 13.0175 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 -0.01 -0.01 2 6 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.05 -0.01 0.05 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.05 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 -0.01 0.01 0.00 -0.04 0.04 -0.03 0.13 -0.13 0.03 7 1 0.00 0.00 0.01 0.03 0.00 0.02 -0.01 -0.07 -0.08 8 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 9 1 -0.05 -0.01 0.04 -0.13 -0.02 0.10 0.47 0.07 -0.33 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 11 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 13 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.03 0.07 0.21 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 0.02 0.00 0.00 0.01 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 -0.01 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 24 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 25 6 -0.01 0.01 0.01 -0.03 0.01 0.01 0.01 -0.03 -0.02 26 6 0.01 0.00 0.00 0.02 -0.03 0.01 -0.01 0.05 0.01 27 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.06 -0.03 -0.02 28 1 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 -0.13 0.04 29 1 0.03 -0.02 -0.05 0.05 -0.03 -0.09 0.00 0.09 0.14 30 1 -0.04 0.01 -0.01 -0.05 0.08 -0.07 -0.01 -0.09 0.09 31 1 0.02 -0.02 -0.02 0.09 -0.03 -0.08 -0.39 0.31 0.28 32 1 0.04 0.01 0.03 -0.08 -0.04 -0.08 -0.03 0.05 -0.01 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 0.02 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 36 1 0.01 0.00 -0.02 0.03 0.03 -0.06 -0.04 -0.02 0.11 37 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 38 1 0.01 0.00 -0.01 0.06 0.03 -0.08 -0.09 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 46 6 -0.08 0.08 -0.03 0.06 -0.06 0.03 0.01 -0.01 0.01 47 6 -0.05 -0.05 -0.01 -0.03 -0.02 -0.02 -0.02 -0.02 -0.01 48 6 0.03 0.01 0.02 0.05 0.01 0.06 0.02 0.01 0.02 49 6 -0.04 -0.02 -0.04 0.00 -0.08 -0.06 -0.02 0.00 -0.03 50 6 0.03 -0.01 0.01 -0.05 0.04 0.01 -0.02 0.00 0.01 51 1 0.35 -0.42 0.36 -0.22 0.27 -0.22 -0.06 0.09 -0.04 52 1 -0.15 0.11 -0.16 -0.28 0.13 -0.31 -0.09 0.05 -0.10 53 1 0.08 0.17 0.24 0.10 0.41 0.38 0.09 -0.03 0.11 54 1 0.02 0.04 0.02 0.21 -0.18 -0.10 0.10 -0.05 -0.03 55 1 0.51 0.06 -0.06 0.15 0.00 -0.04 0.15 0.05 -0.03 56 8 0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 57 8 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.01 58 1 0.18 0.02 -0.14 0.09 0.01 -0.07 0.08 0.01 -0.07 59 8 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 60 1 0.04 -0.05 -0.01 0.05 -0.06 0.00 0.02 -0.02 0.00 61 8 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 62 1 -0.04 -0.08 -0.05 0.06 0.11 0.07 -0.02 -0.04 -0.02 63 6 0.03 -0.07 0.05 -0.02 0.04 -0.03 0.00 0.01 -0.01 64 8 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 65 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 67 1 0.04 -0.03 -0.09 -0.03 0.02 0.06 -0.01 0.01 0.01 68 1 0.08 0.05 -0.09 -0.05 -0.03 0.06 -0.01 -0.01 0.01 69 1 0.02 -0.04 -0.03 -0.01 0.03 0.02 0.00 0.01 0.00 70 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 -- 1436.6565 1437.8838 1442.1414 Red. masses -- 1.3779 1.2975 1.3867 Frc consts -- 1.6756 1.5806 1.6992 IR Inten -- 65.4883 7.2403 3.8342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.00 0.03 0.00 0.01 0.00 2 6 -0.01 0.00 0.02 0.03 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 0.02 -0.02 0.05 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.04 0.01 -0.04 0.09 0.02 0.01 -0.01 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.13 -0.10 0.08 -0.42 0.00 -0.01 -0.03 7 1 0.12 -0.17 -0.07 0.30 -0.35 -0.10 -0.03 0.03 0.00 8 1 -0.02 0.02 -0.06 -0.04 0.02 -0.10 0.01 -0.01 0.03 9 1 0.16 0.03 -0.13 -0.14 0.00 0.02 -0.05 -0.01 0.05 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 13 1 0.01 0.10 0.25 0.00 0.21 0.48 0.01 0.00 0.02 14 8 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 15 1 0.13 0.01 0.02 0.30 0.02 0.04 -0.03 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 -0.03 -0.04 0.01 0.00 0.00 0.00 21 1 -0.02 -0.01 0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 24 6 0.01 0.05 0.02 -0.01 -0.02 -0.02 -0.03 -0.06 -0.06 25 6 -0.03 0.00 0.01 0.00 0.01 0.00 -0.05 0.02 0.03 26 6 0.01 -0.04 0.02 0.00 0.00 -0.01 0.02 0.10 -0.03 27 6 0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.00 28 1 -0.03 -0.03 -0.01 0.02 0.06 -0.01 -0.04 0.03 -0.04 29 1 0.03 -0.06 -0.09 0.00 -0.01 -0.03 0.28 0.00 -0.21 30 1 -0.01 0.17 -0.11 0.00 -0.04 0.02 -0.20 -0.33 0.24 31 1 -0.10 0.06 0.07 0.10 -0.11 -0.06 -0.08 0.10 0.06 32 1 -0.15 -0.32 -0.16 0.10 0.14 0.10 0.33 0.26 0.28 33 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 34 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 35 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 36 1 0.01 0.02 -0.01 0.02 0.00 -0.06 0.09 0.04 -0.25 37 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 38 1 0.08 0.04 -0.10 0.00 0.00 0.00 -0.18 -0.09 0.23 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 44 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 46 6 -0.03 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 47 6 0.04 0.05 0.03 -0.01 -0.02 -0.01 0.03 0.04 0.01 48 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 49 6 0.06 -0.07 0.02 -0.02 0.03 -0.01 0.02 -0.04 0.00 50 6 0.01 0.01 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.02 51 1 0.12 -0.18 0.11 -0.04 0.05 -0.04 0.02 -0.09 -0.01 52 1 -0.03 0.05 0.02 0.03 -0.04 0.01 0.00 -0.04 -0.04 53 1 -0.17 0.43 0.02 0.06 -0.18 -0.03 -0.07 0.27 0.07 54 1 -0.17 0.05 0.04 0.05 -0.01 -0.01 -0.02 -0.01 -0.02 55 1 -0.22 -0.14 0.06 0.07 0.05 -0.02 -0.18 -0.14 0.03 56 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 58 1 -0.16 -0.02 0.13 0.05 0.01 -0.04 -0.11 -0.02 0.09 59 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 1 0.03 -0.04 0.01 -0.02 0.03 -0.01 -0.03 0.04 0.00 61 8 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 62 1 0.13 0.23 0.14 -0.05 -0.10 -0.06 0.03 0.06 0.04 63 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 68 1 0.02 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 69 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 70 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 -- 1446.0952 1447.3795 1460.5375 Red. masses -- 1.3410 1.4548 1.4665 Frc consts -- 1.6522 1.7956 1.8431 IR Inten -- 13.2872 18.9870 21.4651 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 -0.02 0.00 2 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.02 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.05 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.02 0.01 -0.04 0.06 -0.05 0.11 -0.02 0.11 0.23 7 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.11 -0.12 -0.02 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.03 -0.08 9 1 -0.08 -0.01 0.05 0.22 0.02 -0.12 -0.04 0.03 -0.14 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.01 0.02 0.01 13 1 0.00 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.07 -0.17 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.13 0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 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 0.02 -0.02 0.02 0.00 -0.01 0.00 24 6 0.00 0.01 0.00 -0.03 -0.04 -0.06 -0.02 -0.03 -0.02 25 6 0.00 -0.02 0.00 -0.04 0.07 0.04 0.06 0.01 -0.01 26 6 -0.01 0.04 -0.02 0.05 -0.10 0.04 -0.01 -0.02 0.00 27 6 0.00 -0.01 0.01 0.01 0.02 -0.04 0.00 0.01 -0.01 28 1 0.01 0.01 0.00 -0.08 0.01 -0.06 0.01 0.00 0.01 29 1 0.07 0.04 0.02 0.00 -0.18 -0.32 -0.18 0.00 0.12 30 1 0.01 -0.16 0.12 -0.18 0.35 -0.26 0.04 0.07 -0.05 31 1 0.04 -0.01 -0.02 -0.16 0.06 0.10 0.00 -0.04 0.01 32 1 -0.01 -0.06 -0.01 0.26 0.15 0.20 0.15 0.25 0.16 33 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.01 -0.02 36 1 -0.01 0.00 0.02 0.12 0.05 -0.32 -0.07 -0.04 0.19 37 8 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.00 0.00 0.00 38 1 -0.08 -0.04 0.11 0.18 0.09 -0.24 0.04 0.02 -0.04 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 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 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 44 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 46 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 47 6 -0.05 -0.03 0.01 -0.02 -0.02 0.00 0.02 0.10 0.03 48 6 -0.05 -0.08 -0.03 -0.02 -0.01 -0.02 0.01 -0.09 0.03 49 6 0.06 -0.01 0.06 0.01 0.02 0.03 -0.04 0.02 -0.03 50 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 -0.08 0.03 -0.11 -0.06 0.03 -0.08 0.02 -0.04 0.03 52 1 -0.20 0.45 0.17 0.02 0.06 0.10 -0.32 0.35 -0.10 53 1 -0.21 0.01 -0.28 -0.06 -0.11 -0.15 0.08 -0.08 0.08 54 1 -0.19 0.07 0.04 -0.02 0.04 0.00 0.06 -0.04 -0.02 55 1 0.31 0.19 -0.02 0.13 0.12 -0.02 -0.15 -0.35 0.05 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 57 8 0.00 0.01 0.02 0.00 0.01 0.01 0.00 -0.02 -0.03 58 1 0.12 0.01 -0.08 0.08 0.01 -0.06 -0.19 -0.03 0.16 59 8 0.02 0.04 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 60 1 0.30 -0.39 0.05 0.05 -0.07 0.01 0.18 -0.23 0.02 61 8 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.01 62 1 0.08 0.14 0.08 -0.02 -0.03 -0.02 -0.05 -0.09 -0.06 63 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 -0.01 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 -0.01 68 1 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 69 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 70 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 -- 1461.6345 1474.7431 1491.0073 Red. masses -- 1.4584 1.4113 1.2213 Frc consts -- 1.8357 1.8085 1.5997 IR Inten -- 20.6559 10.8050 14.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.10 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.26 0.49 0.00 -0.01 -0.01 0.00 0.01 0.02 7 1 0.24 -0.24 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 8 1 -0.07 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 0.05 -0.26 0.02 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.02 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 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.15 -0.36 0.00 0.01 0.01 0.00 -0.01 -0.01 14 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 0.01 0.03 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 24 6 0.00 0.01 0.01 -0.03 -0.05 -0.03 0.00 0.00 0.00 25 6 -0.03 -0.01 0.01 0.11 0.01 -0.02 0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 27 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 -0.01 0.02 -0.01 0.01 -0.02 29 1 0.10 0.01 -0.04 -0.28 0.00 0.21 0.00 -0.01 -0.01 30 1 -0.03 -0.08 0.06 0.08 0.07 -0.06 -0.01 0.00 0.00 31 1 -0.04 0.07 0.03 0.02 -0.08 0.00 -0.01 -0.01 0.01 32 1 -0.05 -0.09 -0.05 0.25 0.37 0.26 0.02 0.01 0.02 33 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 35 8 0.01 0.00 0.01 -0.03 0.01 -0.03 0.00 0.00 0.00 36 1 0.03 0.02 -0.07 -0.16 -0.07 0.44 0.00 0.00 0.00 37 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 1 -0.05 -0.02 0.06 0.04 0.02 -0.03 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.02 43 1 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.40 0.42 -0.33 44 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.53 0.03 45 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.49 -0.09 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 0.00 0.00 0.00 48 6 0.00 0.04 -0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 49 6 0.02 -0.01 0.02 0.05 -0.07 0.03 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 51 1 -0.01 0.01 -0.02 -0.02 -0.05 -0.06 0.00 0.00 0.00 52 1 0.14 -0.16 0.05 0.14 -0.15 0.04 0.00 0.00 0.00 53 1 -0.05 0.06 -0.03 -0.14 0.33 0.00 0.00 0.01 0.00 54 1 -0.04 0.02 0.01 -0.14 -0.02 0.01 0.00 0.00 0.00 55 1 0.07 0.16 -0.02 0.06 0.17 -0.02 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 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 58 1 0.09 0.01 -0.07 0.07 0.01 -0.06 0.00 0.00 0.00 59 8 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 60 1 -0.08 0.11 -0.01 -0.07 0.10 -0.01 0.00 0.00 0.00 61 8 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 62 1 0.03 0.05 0.03 0.12 0.21 0.12 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 70 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 -- 1506.0615 1507.2710 1513.0165 Red. masses -- 1.2083 1.2534 1.0488 Frc consts -- 1.6148 1.6777 1.4145 IR Inten -- 6.3569 13.6220 7.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.02 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 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 7 1 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 -0.02 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 0.01 0.02 0.00 0.00 -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 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 -0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 -0.06 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.23 0.54 0.07 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.60 0.16 0.09 -0.02 0.00 -0.01 22 1 0.00 0.00 0.00 0.31 0.32 0.18 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 0.01 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 -0.01 0.00 -0.01 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 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 43 1 -0.03 0.00 0.04 -0.01 0.00 0.02 -0.45 0.02 0.58 44 1 -0.04 -0.02 0.00 -0.01 -0.01 0.00 -0.16 -0.43 -0.05 45 1 0.00 0.04 -0.02 0.00 0.01 0.00 0.11 0.45 0.18 46 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.03 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 65 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.07 -0.01 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 67 1 -0.21 0.13 0.54 0.00 0.00 0.00 0.02 -0.05 -0.03 68 1 -0.45 -0.19 0.30 0.01 0.00 0.00 0.05 0.01 -0.01 69 1 -0.44 0.09 0.29 0.00 0.00 0.00 0.00 -0.01 -0.01 70 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 -- 1517.7833 1519.8766 1521.5249 Red. masses -- 1.0644 1.0484 1.0500 Frc consts -- 1.4447 1.4268 1.4322 IR Inten -- 34.1990 9.4364 24.0639 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 0.00 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 -0.01 0.00 0.00 0.00 7 1 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 -0.02 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 0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.36 0.16 0.59 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.29 -0.02 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.56 0.10 -0.21 0.01 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 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.00 -0.01 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 -0.05 0.00 -0.03 0.00 0.00 0.00 43 1 -0.01 0.00 0.01 -0.15 0.16 -0.14 -0.02 0.00 0.03 44 1 0.01 -0.01 0.00 0.69 -0.04 0.00 -0.03 -0.02 0.00 45 1 0.01 0.01 0.02 0.19 -0.05 0.64 0.00 0.03 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 0.04 -0.02 0.05 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 65 8 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 0.03 -0.04 0.03 67 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.19 0.60 0.01 68 1 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.54 0.08 -0.29 69 1 0.00 0.00 0.00 0.01 0.02 0.02 0.38 -0.10 -0.24 70 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 -- 1523.8525 1532.2716 1724.4311 Red. masses -- 1.0527 1.0492 8.2581 Frc consts -- 1.4403 1.4514 14.4685 IR Inten -- 30.5392 9.9424 33.9284 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 -0.22 0.40 -0.36 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.22 -0.33 0.38 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.12 -0.19 8 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.12 -0.08 -0.49 9 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.15 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.01 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 -0.01 0.00 0.00 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 0.06 0.01 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.05 0.08 17 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.13 0.32 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.02 -0.29 0.61 0.00 0.00 0.00 -0.04 -0.02 0.03 22 1 0.17 -0.62 -0.07 0.00 0.00 0.00 -0.01 -0.04 -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 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 -0.02 0.05 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.01 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 65 8 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 0.03 0.04 0.03 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.31 0.35 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.07 0.22 -0.44 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.35 -0.53 -0.34 0.00 0.00 0.00 70 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 -- 1772.0150 1800.5606 1821.9212 Red. masses -- 12.3339 11.6333 11.9674 Frc consts -- 22.8184 22.2213 23.4050 IR Inten -- 348.9532 276.3638 298.5099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 7 1 0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 8 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.02 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 -0.01 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 -0.02 0.04 -0.03 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.58 0.56 0.12 0.04 0.04 0.01 0.04 0.04 0.01 17 8 -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.36 -0.34 -0.09 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 19 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.14 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 21 1 0.15 0.05 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.04 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.05 0.02 -0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 0.05 -0.01 0.05 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 32 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 33 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 -0.01 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 0.01 0.00 0.00 0.00 39 6 -0.05 0.00 -0.04 0.62 0.01 0.48 0.01 0.00 0.01 40 8 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 41 8 0.03 0.00 0.03 -0.39 -0.01 -0.31 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 43 1 0.01 -0.01 0.01 -0.13 0.16 -0.12 -0.01 0.00 0.01 44 1 0.00 -0.02 0.00 0.01 0.16 0.04 -0.01 0.00 0.00 45 1 0.00 -0.01 0.00 0.04 0.15 -0.02 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 51 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.13 -0.21 0.03 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 0.01 0.01 63 6 0.04 -0.01 -0.04 0.01 0.00 -0.01 -0.55 0.13 0.56 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 65 8 -0.02 0.01 0.02 -0.01 0.00 0.01 0.34 -0.08 -0.37 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 67 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.03 0.11 68 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.09 -0.05 0.07 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.01 70 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 -- 2981.5860 3018.7388 3044.2563 Red. masses -- 1.0817 1.0835 1.0852 Frc consts -- 5.6656 5.8172 5.9253 IR Inten -- 41.3424 26.7304 19.7625 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 0.04 0.05 -0.05 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 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.55 -0.56 0.60 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 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 0.01 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 0.05 0.01 -0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.03 0.01 0.04 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.10 0.21 -0.17 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.14 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 -0.58 -0.12 0.73 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 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.06 -0.03 0.05 0.00 0.00 0.00 50 6 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 -0.06 -0.02 0.04 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.75 0.34 -0.55 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 -0.01 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3050.1993 3061.5426 3062.6868 Red. masses -- 1.0862 1.0829 1.0866 Frc consts -- 5.9538 5.9802 6.0052 IR Inten -- 20.6574 7.6823 28.0071 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 0.05 -0.02 -0.06 -0.01 0.00 0.01 24 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.05 26 6 0.00 -0.05 -0.07 0.00 0.00 -0.01 0.00 -0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 -0.02 -0.05 -0.57 0.26 0.76 0.07 -0.03 -0.09 29 1 0.01 -0.03 0.03 -0.03 0.07 -0.06 -0.33 0.70 -0.55 30 1 -0.05 0.52 0.82 0.00 0.05 0.07 0.00 0.05 0.07 31 1 -0.04 -0.01 -0.05 -0.02 0.00 -0.03 0.00 0.00 0.00 32 1 -0.12 -0.02 0.15 0.04 0.01 -0.06 0.16 0.03 -0.21 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 0.00 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 54 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3068.9515 3081.2693 3081.3314 Red. masses -- 1.0378 1.0765 1.0854 Frc consts -- 5.7591 6.0217 6.0717 IR Inten -- 10.5917 24.3737 11.9411 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 -0.07 -0.04 0.02 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 0.05 0.03 -0.01 0.83 0.48 -0.25 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.04 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 -0.04 -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 -0.01 -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 0.00 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 -0.01 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 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 0.01 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 0.02 0.01 -0.01 -0.06 -0.02 0.04 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 -0.26 -0.09 0.18 0.74 0.26 -0.50 -0.04 -0.01 0.03 52 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 53 1 -0.02 -0.01 0.02 0.05 0.02 -0.04 0.00 0.00 0.00 54 1 0.00 0.00 0.01 0.03 -0.01 0.08 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 67 1 0.55 0.19 0.21 0.20 0.07 0.08 -0.01 0.00 0.00 68 1 0.02 -0.57 -0.25 0.01 -0.20 -0.09 0.00 0.01 0.00 69 1 -0.12 0.23 -0.23 -0.05 0.10 -0.10 0.00 -0.01 0.01 70 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 -- 3087.4932 3087.5703 3107.5275 Red. masses -- 1.0303 1.0309 1.0887 Frc consts -- 5.7865 5.7901 6.1942 IR Inten -- 17.6448 15.3642 24.4630 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 0.01 0.00 0.00 0.01 0.01 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 -0.04 -0.02 -0.02 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.51 -0.31 0.40 0.00 0.00 0.00 21 1 0.00 0.01 0.00 -0.19 0.46 0.22 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.14 0.07 -0.40 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 -0.01 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 0.00 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 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.25 -0.33 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 -0.01 0.54 0.00 0.00 -0.01 0.00 0.00 0.00 45 1 0.67 -0.02 -0.23 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.08 -0.12 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 0.97 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 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 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3115.2371 3128.8371 3147.2252 Red. masses -- 1.0855 1.0869 1.0869 Frc consts -- 6.2068 6.2691 6.3430 IR Inten -- 10.0832 11.7947 5.6683 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 0.01 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 -0.01 -0.01 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 -0.09 -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 0.00 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 -0.05 -0.02 -0.06 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 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 0.04 0.05 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.17 0.74 32 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.06 -0.03 0.04 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.06 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 52 1 0.02 0.01 -0.01 0.73 0.38 -0.52 0.00 0.00 0.00 53 1 -0.04 -0.01 0.03 0.05 0.02 -0.04 0.00 0.00 0.00 54 1 0.29 -0.08 0.94 -0.01 0.00 -0.03 0.00 0.00 0.00 55 1 0.00 0.00 -0.04 -0.02 0.00 -0.21 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 -0.05 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 69 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3149.0768 3170.4787 3176.0306 Red. masses -- 1.1090 1.1065 1.1071 Frc consts -- 6.4795 6.5532 6.5795 IR Inten -- 18.4199 12.9164 9.9774 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 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 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 0.05 -0.08 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.28 -0.38 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.59 0.31 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.03 -0.23 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 0.01 0.00 0.01 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 0.06 0.01 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.13 -0.18 -0.11 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 -0.01 0.70 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.63 0.02 0.21 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.00 0.05 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.63 0.20 0.24 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.04 0.65 0.27 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 70 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 -- 3179.7082 3185.4522 3194.5020 Red. masses -- 1.0895 1.1039 1.0912 Frc consts -- 6.4900 6.5994 6.5610 IR Inten -- 5.1642 9.0805 1.9808 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 -0.08 -0.02 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 0.01 -0.08 -0.03 6 1 0.04 0.02 -0.01 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 0.01 -0.01 8 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.13 0.91 0.39 9 1 -0.02 0.98 0.18 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 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 -0.01 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 0.06 0.02 0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 1 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 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 0.02 0.01 -0.02 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 -0.05 0.06 -0.05 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.23 0.09 0.09 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.22 -0.11 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.33 -0.61 0.62 0.00 0.00 0.00 70 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 -- 3202.6107 3203.0271 3581.7730 Red. masses -- 1.1081 1.1090 1.0666 Frc consts -- 6.6963 6.7037 8.0621 IR Inten -- 7.9722 5.1415 493.2218 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 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.16 0.39 0.18 0.00 0.01 0.01 0.00 0.00 0.00 22 1 -0.29 -0.14 0.81 -0.01 0.00 0.02 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 0.01 -0.01 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 -0.06 0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.24 0.23 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 0.01 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 -0.05 -0.05 -0.06 0.00 0.00 0.00 43 1 -0.01 -0.02 -0.01 0.48 0.63 0.34 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 -0.03 -0.01 0.47 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.16 -0.01 -0.07 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 61 8 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 0.05 -0.04 0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3678.5528 3686.3248 3692.3738 Red. masses -- 1.0670 1.0654 1.0653 Frc consts -- 8.5067 8.5296 8.5576 IR Inten -- 134.1896 88.5614 42.4574 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 0.01 0.01 -0.01 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 -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.59 0.71 -0.38 0.01 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 0.00 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 0.07 -0.02 0.02 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 0.02 0.01 -0.01 -0.05 -0.03 0.01 60 1 0.00 0.00 0.00 -0.34 -0.20 0.10 0.76 0.45 -0.22 61 8 0.00 0.00 0.00 0.04 -0.04 0.02 0.02 -0.02 0.01 62 1 0.01 -0.01 0.00 -0.62 0.60 -0.29 -0.28 0.27 -0.13 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3748.0360 3748.9294 3752.1645 Red. masses -- 1.0666 1.0668 1.0667 Frc consts -- 8.8277 8.8334 8.8485 IR Inten -- 68.0699 31.6691 48.2820 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 0.01 -0.06 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 -0.13 0.99 -0.01 0.00 -0.01 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 0.01 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 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 38 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.33 0.94 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 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 8 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.40 0.76 0.51 0.01 0.01 0.01 0.00 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 8 and mass 15.99491 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 19 and mass 38.96371 Molecular mass: 609.10692 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99997 -0.00156 -0.00702 Y 0.00538 -0.48451 0.87477 Z 0.00477 0.87478 0.48449 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00666 0.00279 0.00272 Rotational constants (GHZ): 0.13867 0.05819 0.05667 Zero-point vibrational energy 1438023.5 (Joules/Mol) 343.69586 (Kcal/Mol) Warning -- explicit consideration of 70 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.54 31.07 39.59 49.10 58.18 (Kelvin) 61.68 74.38 82.07 90.46 102.05 104.93 117.24 133.45 138.10 148.90 155.20 162.11 172.36 181.91 187.36 194.56 197.80 207.36 216.19 221.19 229.52 248.58 261.68 271.12 285.32 291.44 311.29 317.13 320.65 332.01 343.70 369.65 381.32 390.22 413.43 421.88 432.52 441.00 455.12 467.26 479.49 489.68 511.29 532.46 545.07 559.23 575.91 577.20 597.11 622.60 632.08 639.25 667.54 686.87 688.54 740.22 756.49 790.92 792.97 806.79 825.95 836.66 846.20 862.77 886.58 938.09 970.48 989.31 1009.42 1012.71 1042.06 1057.27 1071.17 1104.52 1130.74 1145.72 1173.14 1187.58 1219.59 1236.56 1245.51 1274.95 1283.90 1300.86 1324.07 1338.74 1344.80 1348.69 1410.84 1437.95 1456.14 1468.35 1491.79 1498.39 1502.41 1524.22 1526.39 1536.38 1545.77 1560.93 1574.09 1589.19 1595.74 1601.45 1606.13 1613.46 1636.69 1642.77 1646.13 1650.38 1666.74 1676.04 1685.90 1696.62 1698.63 1704.45 1730.85 1737.90 1749.20 1754.29 1764.42 1782.90 1798.52 1805.02 1815.62 1859.40 1864.01 1880.25 1883.33 1904.43 1908.59 1916.21 1928.38 1930.56 1936.20 1939.97 1951.16 1973.10 1985.41 1990.50 1997.55 2007.53 2018.09 2020.00 2027.75 2053.58 2056.60 2061.65 2067.03 2068.79 2074.92 2080.61 2082.45 2101.39 2102.96 2121.82 2145.22 2166.88 2168.62 2176.89 2183.75 2186.76 2189.13 2192.48 2204.59 2481.07 2549.53 2590.60 2621.34 4289.83 4343.29 4380.00 4388.55 4404.87 4406.52 4415.53 4433.25 4433.34 4442.21 4442.32 4471.03 4482.13 4501.69 4528.15 4530.81 4561.61 4569.59 4574.89 4583.15 4596.17 4607.84 4608.44 5153.37 5292.61 5303.79 5312.50 5392.58 5393.87 5398.52 Zero-point correction= 0.547714 (Hartree/Particle) Thermal correction to Energy= 0.588976 Thermal correction to Enthalpy= 0.589920 Thermal correction to Gibbs Free Energy= 0.472121 Sum of electronic and zero-point Energies= -2771.453723 Sum of electronic and thermal Energies= -2771.412461 Sum of electronic and thermal Enthalpies= -2771.411517 Sum of electronic and thermal Free Energies= -2771.529317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 369.588 151.767 247.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.104 Rotational 0.889 2.981 37.795 Vibrational 367.811 145.805 165.032 Vibration 1 0.593 1.986 7.304 Vibration 2 0.593 1.985 6.482 Vibration 3 0.593 1.984 6.001 Vibration 4 0.594 1.983 5.574 Vibration 5 0.594 1.981 5.238 Vibration 6 0.595 1.980 5.122 Vibration 7 0.596 1.977 4.751 Vibration 8 0.596 1.975 4.557 Vibration 9 0.597 1.972 4.365 Vibration 10 0.598 1.968 4.127 Vibration 11 0.599 1.967 4.073 Vibration 12 0.600 1.962 3.855 Vibration 13 0.602 1.954 3.601 Vibration 14 0.603 1.952 3.534 Vibration 15 0.605 1.946 3.387 Vibration 16 0.606 1.943 3.307 Vibration 17 0.607 1.939 3.222 Vibration 18 0.609 1.933 3.104 Vibration 19 0.611 1.927 3.000 Vibration 20 0.612 1.923 2.943 Vibration 21 0.613 1.918 2.870 Vibration 22 0.614 1.916 2.839 Vibration 23 0.616 1.909 2.748 Vibration 24 0.618 1.902 2.669 Vibration 25 0.619 1.899 2.625 Vibration 26 0.621 1.892 2.555 Vibration 27 0.626 1.876 2.405 Vibration 28 0.630 1.864 2.309 Vibration 29 0.633 1.856 2.243 Vibration 30 0.637 1.842 2.149 Vibration 31 0.639 1.836 2.110 Vibration 32 0.645 1.816 1.989 Vibration 33 0.647 1.810 1.956 Vibration 34 0.649 1.806 1.936 Vibration 35 0.652 1.794 1.873 Vibration 36 0.657 1.781 1.811 Vibration 37 0.667 1.751 1.683 Vibration 38 0.671 1.737 1.628 Vibration 39 0.675 1.726 1.588 Vibration 40 0.685 1.697 1.490 Vibration 41 0.688 1.686 1.455 Vibration 42 0.693 1.673 1.413 Vibration 43 0.697 1.661 1.381 Vibration 44 0.703 1.642 1.329 Vibration 45 0.709 1.626 1.286 Vibration 46 0.715 1.609 1.244 Vibration 47 0.720 1.595 1.211 Vibration 48 0.731 1.564 1.142 Vibration 49 0.742 1.534 1.079 Vibration 50 0.749 1.515 1.044 Vibration 51 0.757 1.494 1.005 Vibration 52 0.766 1.470 0.962 Vibration 53 0.767 1.468 0.958 Vibration 54 0.778 1.438 0.909 Vibration 55 0.794 1.399 0.850 Vibration 56 0.799 1.384 0.829 Vibration 57 0.804 1.373 0.813 Vibration 58 0.822 1.330 0.755 Vibration 59 0.834 1.300 0.717 Vibration 60 0.835 1.298 0.714 Vibration 61 0.870 1.218 0.623 Vibration 62 0.881 1.193 0.597 Vibration 63 0.905 1.140 0.545 Vibration 64 0.906 1.137 0.542 Vibration 65 0.916 1.116 0.522 Vibration 66 0.930 1.087 0.496 Vibration 67 0.938 1.071 0.483 Vibration 68 0.945 1.057 0.471 Vibration 69 0.958 1.033 0.450 Vibration 70 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.691862-217 -217.159981 -500.029334 Total V=0 0.589572D+35 34.770537 80.062120 Vib (Bot) 0.288506-233 -233.539845 -537.745366 Vib (Bot) 1 0.145116D+02 1.161714 2.674945 Vib (Bot) 2 0.959264D+01 0.981938 2.260996 Vib (Bot) 3 0.752604D+01 0.876566 2.018369 Vib (Bot) 4 0.606578D+01 0.782887 1.802663 Vib (Bot) 5 0.511684D+01 0.709002 1.632536 Vib (Bot) 6 0.482507D+01 0.683504 1.573826 Vib (Bot) 7 0.399810D+01 0.601853 1.385818 Vib (Bot) 8 0.362159D+01 0.558900 1.286914 Vib (Bot) 9 0.328350D+01 0.516337 1.188910 Vib (Bot) 10 0.290731D+01 0.463492 1.067230 Vib (Bot) 11 0.282676D+01 0.451289 1.039131 Vib (Bot) 12 0.252678D+01 0.402568 0.926946 Vib (Bot) 13 0.221561D+01 0.345492 0.795526 Vib (Bot) 14 0.213982D+01 0.330377 0.760721 Vib (Bot) 15 0.198164D+01 0.297025 0.683925 Vib (Bot) 16 0.189959D+01 0.278660 0.641637 Vib (Bot) 17 0.181672D+01 0.259288 0.597032 Vib (Bot) 18 0.170594D+01 0.231963 0.534114 Vib (Bot) 19 0.161384D+01 0.207860 0.478615 Vib (Bot) 20 0.156547D+01 0.194644 0.448185 Vib (Bot) 21 0.150554D+01 0.177694 0.409155 Vib (Bot) 22 0.148003D+01 0.170269 0.392059 Vib (Bot) 23 0.140928D+01 0.148998 0.343081 Vib (Bot) 24 0.134937D+01 0.130131 0.299637 Vib (Bot) 25 0.131750D+01 0.119751 0.275736 Vib (Bot) 26 0.126749D+01 0.102945 0.237039 Vib (Bot) 27 0.116538D+01 0.066466 0.153044 Vib (Bot) 28 0.110358D+01 0.042805 0.098562 Vib (Bot) 29 0.106270D+01 0.026412 0.060817 Vib (Bot) 30 0.100614D+01 0.002657 0.006117 Vib (Bot) 31 0.983405D+00 -0.007268 -0.016735 Vib (Bot) 32 0.915645D+00 -0.038273 -0.088126 Vib (Bot) 33 0.897261D+00 -0.047081 -0.108408 Vib (Bot) 34 0.886491D+00 -0.052326 -0.120484 Vib (Bot) 35 0.853236D+00 -0.068931 -0.158719 Vib (Bot) 36 0.821231D+00 -0.085534 -0.196950 Vib (Bot) 37 0.757143D+00 -0.120822 -0.278203 Vib (Bot) 38 0.731033D+00 -0.136063 -0.313296 Vib (Bot) 39 0.712129D+00 -0.147442 -0.339497 Vib (Bot) 40 0.666478D+00 -0.176214 -0.405748 Vib (Bot) 41 0.651033D+00 -0.186397 -0.429195 Vib (Bot) 42 0.632399D+00 -0.199009 -0.458235 Vib (Bot) 43 0.618172D+00 -0.208891 -0.480989 Vib (Bot) 44 0.595564D+00 -0.225072 -0.518246 Vib (Bot) 45 0.577179D+00 -0.238689 -0.549602 Vib (Bot) 46 0.559525D+00 -0.252180 -0.580666 Vib (Bot) 47 0.545465D+00 -0.263233 -0.606116 Vib (Bot) 48 0.517366D+00 -0.286202 -0.659005 Vib (Bot) 49 0.491921D+00 -0.308105 -0.709437 Vib (Bot) 50 0.477642D+00 -0.320898 -0.738894 Vib (Bot) 51 0.462327D+00 -0.335050 -0.771482 Vib (Bot) 52 0.445187D+00 -0.351458 -0.809261 Vib (Bot) 53 0.443909D+00 -0.352706 -0.812136 Vib (Bot) 54 0.424704D+00 -0.371914 -0.856363 Vib (Bot) 55 0.401789D+00 -0.396002 -0.911829 Vib (Bot) 56 0.393711D+00 -0.404823 -0.932139 Vib (Bot) 57 0.387751D+00 -0.411447 -0.947393 Vib (Bot) 58 0.365392D+00 -0.437241 -1.006785 Vib (Bot) 59 0.351111D+00 -0.454555 -1.046652 Vib (Bot) 60 0.349911D+00 -0.456043 -1.050078 Vib (Bot) 61 0.315329D+00 -0.501237 -1.154140 Vib (Bot) 62 0.305362D+00 -0.515184 -1.186256 Vib (Bot) 63 0.285555D+00 -0.544310 -1.253321 Vib (Bot) 64 0.284426D+00 -0.546031 -1.257283 Vib (Bot) 65 0.276967D+00 -0.557572 -1.283856 Vib (Bot) 66 0.267022D+00 -0.573453 -1.320425 Vib (Bot) 67 0.261649D+00 -0.582280 -1.340750 Vib (Bot) 68 0.256975D+00 -0.590109 -1.358776 Vib (Bot) 69 0.249097D+00 -0.603632 -1.389914 Vib (Bot) 70 0.238275D+00 -0.622922 -1.434330 Vib (V=0) 0.245851D+19 18.390672 42.346088 Vib (V=0) 1 0.150202D+02 1.176675 2.709394 Vib (V=0) 2 0.101057D+02 1.004565 2.313095 Vib (V=0) 3 0.804263D+01 0.905398 2.084756 Vib (V=0) 4 0.658635D+01 0.818645 1.885000 Vib (V=0) 5 0.564121D+01 0.751372 1.730098 Vib (V=0) 6 0.535091D+01 0.728428 1.677267 Vib (V=0) 7 0.452924D+01 0.656025 1.510554 Vib (V=0) 8 0.415595D+01 0.618670 1.424540 Vib (V=0) 9 0.382135D+01 0.582217 1.340604 Vib (V=0) 10 0.345000D+01 0.537819 1.238373 Vib (V=0) 11 0.337064D+01 0.527712 1.215103 Vib (V=0) 12 0.307578D+01 0.487955 1.123557 Vib (V=0) 13 0.277132D+01 0.442687 1.019325 Vib (V=0) 14 0.269746D+01 0.430955 0.992310 Vib (V=0) 15 0.254375D+01 0.405474 0.933638 Vib (V=0) 16 0.246429D+01 0.391692 0.901904 Vib (V=0) 17 0.238427D+01 0.377355 0.868892 Vib (V=0) 18 0.227770D+01 0.357497 0.823167 Vib (V=0) 19 0.218952D+01 0.340349 0.783682 Vib (V=0) 20 0.214338D+01 0.331099 0.762383 Vib (V=0) 21 0.208640D+01 0.319398 0.735440 Vib (V=0) 22 0.206220D+01 0.314331 0.723774 Vib (V=0) 23 0.199535D+01 0.300019 0.690820 Vib (V=0) 24 0.193903D+01 0.287584 0.662186 Vib (V=0) 25 0.190919D+01 0.280848 0.646677 Vib (V=0) 26 0.186255D+01 0.270107 0.621945 Vib (V=0) 27 0.176811D+01 0.247509 0.569911 Vib (V=0) 28 0.171157D+01 0.233394 0.537409 Vib (V=0) 29 0.167445D+01 0.223873 0.515487 Vib (V=0) 30 0.162353D+01 0.210459 0.484600 Vib (V=0) 31 0.160322D+01 0.204992 0.472011 Vib (V=0) 32 0.154327D+01 0.188441 0.433902 Vib (V=0) 33 0.152717D+01 0.183887 0.423416 Vib (V=0) 34 0.151778D+01 0.181207 0.417246 Vib (V=0) 35 0.148894D+01 0.172879 0.398068 Vib (V=0) 36 0.146147D+01 0.164789 0.379442 Vib (V=0) 37 0.140734D+01 0.148399 0.341701 Vib (V=0) 38 0.138567D+01 0.141659 0.326183 Vib (V=0) 39 0.137013D+01 0.136762 0.314906 Vib (V=0) 40 0.133318D+01 0.124890 0.287569 Vib (V=0) 41 0.132088D+01 0.120863 0.278298 Vib (V=0) 42 0.130618D+01 0.116003 0.267108 Vib (V=0) 43 0.129507D+01 0.112293 0.258565 Vib (V=0) 44 0.127762D+01 0.106402 0.245001 Vib (V=0) 45 0.126363D+01 0.101621 0.233991 Vib (V=0) 46 0.125038D+01 0.097042 0.223447 Vib (V=0) 47 0.123995D+01 0.093406 0.215075 Vib (V=0) 48 0.121949D+01 0.086179 0.198434 Vib (V=0) 49 0.120142D+01 0.079694 0.183502 Vib (V=0) 50 0.119148D+01 0.076086 0.175194 Vib (V=0) 51 0.118099D+01 0.072246 0.166353 Vib (V=0) 52 0.116947D+01 0.067989 0.156551 Vib (V=0) 53 0.116862D+01 0.067674 0.155825 Vib (V=0) 54 0.115603D+01 0.062969 0.144990 Vib (V=0) 55 0.114143D+01 0.057450 0.132283 Vib (V=0) 56 0.113640D+01 0.055532 0.127868 Vib (V=0) 57 0.113273D+01 0.054127 0.124633 Vib (V=0) 58 0.111928D+01 0.048940 0.112688 Vib (V=0) 59 0.111097D+01 0.045701 0.105230 Vib (V=0) 60 0.111028D+01 0.045431 0.104609 Vib (V=0) 61 0.109113D+01 0.037876 0.087212 Vib (V=0) 62 0.108587D+01 0.035779 0.082384 Vib (V=0) 63 0.107580D+01 0.031730 0.073061 Vib (V=0) 64 0.107524D+01 0.031504 0.072541 Vib (V=0) 65 0.107159D+01 0.030027 0.069140 Vib (V=0) 66 0.106683D+01 0.028097 0.064695 Vib (V=0) 67 0.106432D+01 0.027073 0.062339 Vib (V=0) 68 0.106217D+01 0.026194 0.060315 Vib (V=0) 69 0.105861D+01 0.024737 0.056960 Vib (V=0) 70 0.105387D+01 0.022788 0.052472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.590875D+09 8.771496 20.197115 Rotational 0.405853D+08 7.608369 17.518917 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001640 0.000006365 -0.000004903 2 6 0.000016618 0.000004627 -0.000018483 3 6 -0.000006112 -0.000000665 0.000000814 4 6 0.000012242 -0.000002542 -0.000005269 5 6 -0.000001990 -0.000002875 -0.000006401 6 1 0.000000219 -0.000000014 -0.000000845 7 1 -0.000000790 -0.000004521 -0.000006665 8 1 -0.000001745 0.000002149 -0.000006179 9 1 -0.000000670 0.000000228 0.000002232 10 8 0.000005495 -0.000005543 0.000009508 11 8 -0.000014470 -0.000002890 -0.000003732 12 8 0.000009321 0.000000195 -0.000003183 13 1 -0.000000978 -0.000005516 -0.000003948 14 8 -0.000007500 -0.000000148 -0.000009888 15 1 0.000001089 -0.000001625 -0.000006662 16 6 -0.000009415 0.000009537 0.000000156 17 8 -0.000003137 0.000015917 0.000000254 18 8 -0.000011739 -0.000003937 0.000007986 19 6 -0.000003259 -0.000000094 -0.000005877 20 1 -0.000002858 0.000006289 -0.000002319 21 1 -0.000003231 0.000005635 -0.000001448 22 1 -0.000001961 0.000006940 -0.000001888 23 6 0.000006694 0.000005836 0.000007830 24 6 0.000009674 0.000004296 0.000009794 25 6 -0.000002575 -0.000009527 -0.000002179 26 6 0.000005077 0.000003941 0.000001792 27 6 -0.000001717 -0.000007156 0.000011328 28 1 0.000000585 -0.000005344 0.000001144 29 1 0.000002671 0.000002741 0.000008463 30 1 0.000002355 -0.000002448 0.000003059 31 1 0.000001352 -0.000002866 0.000001658 32 1 -0.000002556 0.000001296 0.000001485 33 8 -0.000003028 -0.000004621 -0.000010979 34 8 0.000004144 -0.000004672 -0.000011005 35 8 0.000006033 -0.000002633 0.000012405 36 1 0.000002040 -0.000000569 0.000002087 37 8 -0.000003639 0.000000712 0.000003242 38 1 0.000000220 0.000000719 0.000005961 39 6 -0.000007522 -0.000000089 -0.000005586 40 8 0.000000874 0.000003994 -0.000018226 41 8 0.000007797 -0.000005447 -0.000003007 42 6 -0.000001233 -0.000008191 0.000004309 43 1 0.000000625 -0.000001935 -0.000008230 44 1 0.000007662 -0.000006550 -0.000007971 45 1 -0.000001037 -0.000001208 -0.000015623 46 6 0.000000639 0.000011844 0.000006049 47 6 -0.000008991 0.000002383 -0.000000867 48 6 -0.000003775 0.000007217 0.000009985 49 6 0.000002022 -0.000002857 0.000001185 50 6 -0.000015722 -0.000004214 0.000011617 51 1 0.000000265 -0.000002056 0.000000942 52 1 -0.000001149 0.000004392 0.000007046 53 1 0.000001202 -0.000000286 0.000006054 54 1 0.000002845 -0.000001575 0.000002987 55 1 -0.000002870 0.000005246 0.000003359 56 8 0.000002134 0.000002231 0.000001878 57 8 0.000003327 0.000001180 0.000005492 58 1 -0.000003045 0.000003015 0.000003142 59 8 0.000001617 0.000001293 0.000001856 60 1 -0.000001308 0.000002012 0.000010587 61 8 -0.000000582 0.000000496 0.000006653 62 1 -0.000000227 -0.000001188 0.000010156 63 6 0.000009391 -0.000005958 -0.000002722 64 8 -0.000011209 -0.000004549 -0.000005498 65 8 0.000000997 0.000005159 -0.000005057 66 6 0.000004912 -0.000000078 0.000001783 67 1 0.000001513 -0.000003697 -0.000002321 68 1 0.000000290 -0.000003813 0.000000261 69 1 0.000002848 -0.000001671 -0.000001506 70 19 0.000006891 -0.000002317 0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018483 RMS 0.000005809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 23 02:12:09 2014, MaxMem= 1048576000 cpu: 2.1 (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 0.000099310 RMS 0.000007614 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 --- 0.00022 0.00061 0.00155 0.00161 0.00186 Eigenvalues --- 0.00251 0.00279 0.00311 0.00354 0.00367 Eigenvalues --- 0.00444 0.00463 0.00469 0.00510 0.00582 Eigenvalues --- 0.00601 0.00716 0.00838 0.00863 0.00882 Eigenvalues --- 0.00983 0.01090 0.01095 0.01166 0.01224 Eigenvalues --- 0.01256 0.01324 0.01370 0.01675 0.01767 Eigenvalues --- 0.01883 0.02032 0.02205 0.02570 0.02659 Eigenvalues --- 0.02747 0.02905 0.03282 0.03327 0.03624 Eigenvalues --- 0.03778 0.03917 0.03990 0.04231 0.04345 Eigenvalues --- 0.04486 0.04619 0.04628 0.04764 0.04963 Eigenvalues --- 0.05013 0.05068 0.05175 0.05379 0.05403 Eigenvalues --- 0.05507 0.05632 0.05751 0.05797 0.06107 Eigenvalues --- 0.06168 0.06346 0.06401 0.06466 0.06491 Eigenvalues --- 0.06637 0.06743 0.06919 0.07070 0.07171 Eigenvalues --- 0.07255 0.07381 0.07460 0.07593 0.07981 Eigenvalues --- 0.08135 0.08266 0.08723 0.08742 0.08838 Eigenvalues --- 0.08888 0.09067 0.09186 0.09253 0.09373 Eigenvalues --- 0.09792 0.09989 0.10682 0.10995 0.11058 Eigenvalues --- 0.11229 0.11413 0.12177 0.12683 0.12969 Eigenvalues --- 0.13078 0.13447 0.13898 0.14297 0.14973 Eigenvalues --- 0.15172 0.15692 0.16227 0.16453 0.16785 Eigenvalues --- 0.16935 0.17121 0.17704 0.18015 0.18192 Eigenvalues --- 0.18497 0.18653 0.18752 0.18925 0.18962 Eigenvalues --- 0.19076 0.19415 0.19652 0.19807 0.19897 Eigenvalues --- 0.19908 0.20288 0.20469 0.20686 0.20883 Eigenvalues --- 0.21262 0.22042 0.22482 0.22702 0.22901 Eigenvalues --- 0.23229 0.23658 0.23933 0.24483 0.25016 Eigenvalues --- 0.25571 0.25667 0.26712 0.26930 0.27030 Eigenvalues --- 0.28030 0.28442 0.28772 0.28989 0.29831 Eigenvalues --- 0.30087 0.30344 0.31251 0.31625 0.31695 Eigenvalues --- 0.31918 0.32214 0.32673 0.32953 0.33026 Eigenvalues --- 0.33284 0.33352 0.33675 0.33782 0.33797 Eigenvalues --- 0.34061 0.34243 0.34416 0.34586 0.34691 Eigenvalues --- 0.34708 0.34980 0.35206 0.35251 0.35303 Eigenvalues --- 0.35375 0.35830 0.36053 0.36098 0.36166 Eigenvalues --- 0.36380 0.36470 0.36604 0.36975 0.37742 Eigenvalues --- 0.38159 0.38319 0.38922 0.39282 0.40024 Eigenvalues --- 0.40092 0.40358 0.40609 0.46600 0.48291 Eigenvalues --- 0.48628 0.49154 0.49290 0.49346 0.50567 Eigenvalues --- 0.50570 0.50659 0.52882 0.56896 0.64957 Eigenvalues --- 0.74988 0.83802 0.85578 1.90840 Angle between quadratic step and forces= 84.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00104415 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000015 ITry= 1 IFail=0 DXMaxC= 9.83D-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 2.52839 0.00000 0.00000 0.00000 0.00000 2.52839 R2 2.59697 0.00001 0.00000 -0.00001 -0.00001 2.59696 R3 2.84921 0.00001 0.00000 0.00004 0.00004 2.84925 R4 2.90812 0.00000 0.00000 -0.00001 -0.00001 2.90811 R5 2.05637 0.00000 0.00000 -0.00001 -0.00001 2.05636 R6 2.69148 0.00002 0.00000 0.00008 0.00008 2.69156 R7 2.70071 -0.00001 0.00000 -0.00007 -0.00007 2.70064 R8 2.90614 0.00000 0.00000 -0.00006 -0.00006 2.90608 R9 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R10 2.67059 0.00000 0.00000 -0.00001 -0.00001 2.67058 R11 2.85675 0.00000 0.00000 0.00000 0.00000 2.85675 R12 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 R13 2.68828 0.00001 0.00000 0.00001 0.00001 2.68829 R14 2.05431 0.00000 0.00000 0.00000 0.00000 2.05432 R15 2.71278 0.00001 0.00000 0.00001 0.00001 2.71279 R16 1.84167 0.00000 0.00000 0.00000 0.00000 1.84168 R17 1.83280 0.00000 0.00000 0.00000 0.00000 1.83280 R18 2.50300 0.00000 0.00000 0.00000 0.00000 2.50300 R19 2.31139 -0.00001 0.00000 -0.00002 -0.00002 2.31138 R20 2.73702 0.00000 0.00000 0.00002 0.00002 2.73704 R21 2.06513 0.00000 0.00000 0.00001 0.00001 2.06514 R22 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R23 2.05812 0.00000 0.00000 -0.00001 -0.00001 2.05811 R24 2.89250 0.00001 0.00000 -0.00003 -0.00003 2.89247 R25 2.07547 0.00000 0.00000 0.00001 0.00001 2.07548 R26 2.70717 0.00000 0.00000 0.00001 0.00001 2.70717 R27 2.88740 0.00000 0.00000 0.00000 0.00000 2.88740 R28 2.89233 -0.00001 0.00000 0.00001 0.00001 2.89234 R29 2.07557 0.00000 0.00000 0.00001 0.00001 2.07559 R30 2.72055 0.00000 0.00000 0.00000 0.00000 2.72056 R31 2.64478 -0.00001 0.00000 -0.00003 -0.00003 2.64475 R32 2.93073 0.00000 0.00000 0.00001 0.00001 2.93074 R33 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 R34 2.67683 0.00000 0.00000 -0.00002 -0.00002 2.67681 R35 2.94144 0.00000 0.00000 -0.00001 -0.00001 2.94143 R36 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R37 2.68045 0.00000 0.00000 0.00000 0.00000 2.68045 R38 2.06066 0.00000 0.00000 0.00000 0.00000 2.06065 R39 2.70309 -0.00001 0.00000 -0.00005 -0.00005 2.70303 R40 1.85121 0.00000 0.00000 0.00000 0.00000 1.85121 R41 1.83306 0.00000 0.00000 0.00000 0.00000 1.83306 R42 2.53330 0.00000 0.00000 -0.00009 -0.00009 2.53320 R43 2.29634 0.00000 0.00000 0.00002 0.00002 2.29636 R44 6.99881 0.00000 0.00000 0.00341 0.00341 7.00222 R45 2.74092 -0.00001 0.00000 -0.00004 -0.00004 2.74088 R46 5.93355 0.00000 0.00000 0.00687 0.00687 5.94041 R47 2.05833 0.00000 0.00000 -0.00001 -0.00001 2.05833 R48 2.06206 0.00000 0.00000 0.00003 0.00003 2.06209 R49 2.06513 0.00000 0.00000 -0.00003 -0.00003 2.06510 R50 7.64162 0.00001 0.00000 0.00784 0.00783 7.64946 R51 2.93857 0.00000 0.00000 0.00003 0.00003 2.93860 R52 2.07011 0.00000 0.00000 -0.00001 -0.00001 2.07010 R53 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R54 2.88859 0.00000 0.00000 -0.00001 -0.00001 2.88858 R55 2.90061 0.00000 0.00000 -0.00002 -0.00002 2.90059 R56 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R57 2.68180 0.00000 0.00000 -0.00001 -0.00001 2.68179 R58 2.67185 0.00000 0.00000 0.00001 0.00001 2.67185 R59 2.89753 0.00000 0.00000 0.00000 0.00000 2.89753 R60 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R61 2.67788 0.00000 0.00000 0.00001 0.00001 2.67789 R62 2.89703 0.00000 0.00000 0.00001 0.00001 2.89703 R63 2.08017 0.00000 0.00000 0.00000 0.00000 2.08017 R64 2.68683 0.00000 0.00000 -0.00001 -0.00001 2.68682 R65 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R66 1.83434 0.00000 0.00000 0.00000 0.00000 1.83434 R67 1.84145 0.00000 0.00000 0.00000 0.00000 1.84145 R68 1.84229 0.00000 0.00000 0.00000 0.00000 1.84229 R69 2.53672 0.00000 0.00000 -0.00002 -0.00002 2.53671 R70 2.29282 0.00000 0.00000 0.00001 0.00001 2.29283 R71 6.59581 0.00000 0.00000 0.00054 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 10 hours 51 minutes 8.5 seconds. File lengths (MBytes): RWF= 3499 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 02:12:09 2014.